LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 Created orthogonal box = (0 0 0) to (5.00929 2.89212 136.961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67906 5.78423 7.08421 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13969 -329.13969 3400.1422 -526.09221 -526.09221 11252.611 -329.13969 0 100 -330.08951 -330.08951 404.30195 367.39319 319.10881 526.40385 -330.08951 0 200 -330.09596 -330.09596 -14.486246 -8.4617544 -6.9349187 -28.062066 -330.09596 0 300 -330.09704 -330.09704 -1.6156248 -1.9115637 2.8958293 -5.8311399 -330.09704 0 400 -330.35047 -330.35047 -289.56259 -1024.8102 721.76497 -565.64251 -330.35047 0 500 -330.4829 -330.4829 -758.77174 -346.36165 -1080.4844 -849.46917 -330.4829 0 600 -330.52325 -330.52325 321.5782 588.72535 811.00098 -434.99173 -330.52325 0 700 -330.53741 -330.53741 21.560334 40.804812 8.2390762 15.637113 -330.53741 0 800 -330.55481 -330.55481 78.433929 -85.205937 179.62363 140.88409 -330.55481 0 900 -330.55853 -330.55853 -4.1805125 0.88443896 -6.6703875 -6.7555888 -330.55853 0 1000 -330.56079 -330.56079 2.5396665 -1.2611086 2.1772243 6.7028839 -330.56079 0 1100 -330.56217 -330.56217 8.1326322 9.550639 7.728307 7.1189508 -330.56217 0 1200 -330.56426 -330.56426 -32.332083 -25.233049 -39.863901 -31.899297 -330.56426 0 1300 -330.56553 -330.56553 0.51307212 0.56569697 1.274475 -0.30095566 -330.56553 0 1400 -330.56559 -330.56559 -1.2203991 -17.832812 2.0236952 12.147919 -330.56559 0 1500 -330.56561 -330.56561 1.9975514 4.6164784 -2.0356129 3.4117886 -330.56561 0 1600 -330.56561 -330.56561 4.4897186 1.2641811 1.678156 10.526819 -330.56561 0 1700 -330.56562 -330.56562 2.4793336 1.1269259 0.47511478 5.8359601 -330.56562 0 1800 -330.56563 -330.56563 2.9603392 1.8605926 4.8398487 2.1805762 -330.56563 0 1900 -330.56564 -330.56564 -1.5486993 0.4982462 -1.9795936 -3.1647507 -330.56564 0 2000 -330.56564 -330.56564 -1.6665818 -4.2680732 -1.1076164 0.37594423 -330.56564 0 2100 -330.56564 -330.56564 -0.91671707 -1.7927177 -1.4575636 0.50013009 -330.56564 0 2200 -330.56564 -330.56564 -1.5912546 -3.2657005 -1.567955 0.059891784 -330.56564 0 2300 -330.56564 -330.56564 -1.1375389 -1.3572091 0.17422932 -2.2296369 -330.56564 0 2400 -330.56564 -330.56564 -0.39749979 0.085376331 -0.87080282 -0.40707289 -330.56564 0 2500 -330.56564 -330.56564 0.012266607 0.089262371 -0.17175406 0.11929151 -330.56564 0 2600 -330.56564 -330.56564 -0.037996327 -0.044737385 -0.04140116 -0.027850437 -330.56564 0 2611 -330.56564 -330.56564 -0.0014432504 0.0095967406 0.0020062049 -0.015932697 -330.56564 0 Loop time of 2.20051 on 1 procs for 2611 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 = -329.139694767 -330.565642661 -330.565642661 Force two-norm initial, final = 15.1183 6.07934e-05 Force max component initial, final = 13.9358 1.97326e-05 Final line search alpha, max atom move = 1 1.97326e-05 Iterations, force evaluations = 2611 5216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5801 | 1.5801 | 1.5801 | 0.0 | 71.80 Neigh | 0.35228 | 0.35228 | 0.35228 | 0.0 | 16.01 Comm | 0.081715 | 0.081715 | 0.081715 | 0.0 | 3.71 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.186 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 976 Dangerous builds = 589 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2611 -329.00282 -329.00282 3659.7291 1424.6126 -2436.7148 11991.289 -329.00282 0 2700 -330.20712 -330.20712 466.71403 544.96599 162.37756 692.79855 -330.20712 0 2800 -330.43049 -330.43049 736.22569 115.13431 1122.0346 971.5081 -330.43049 0 2900 -330.54188 -330.54188 -166.14875 -113.98618 -166.15712 -218.30295 -330.54188 0 3000 -330.55568 -330.55568 -7.691869 -4.5183127 -22.102271 3.5449769 -330.55568 0 3100 -330.55782 -330.55782 -23.913085 -17.485924 -29.304364 -24.948968 -330.55782 0 3200 -330.55863 -330.55863 -17.052861 40.034157 -19.845711 -71.347031 -330.55863 0 3300 -330.55906 -330.55906 12.346964 23.813808 9.7928057 3.4342781 -330.55906 0 3400 -330.55914 -330.55914 -0.86196893 0.026325372 -1.5699872 -1.042245 -330.55914 0 3500 -330.55928 -330.55928 3.8876293 6.0129823 6.4142987 -0.76439306 -330.55928 0 3600 -330.55932 -330.55932 17.138952 12.916106 7.5247542 30.975997 -330.55932 0 3700 -330.55944 -330.55944 -13.18025 -12.56183 0.14909294 -27.128014 -330.55944 0 3800 -330.55945 -330.55945 5.4523525 5.2174715 5.2891498 5.8504362 -330.55945 0 3900 -330.55946 -330.55946 -2.5373353 -2.2867635 -5.3241384 -0.0011039969 -330.55946 0 4000 -330.55947 -330.55947 -1.4345702 -1.2232693 -1.0087516 -2.0716898 -330.55947 0 4100 -330.55947 -330.55947 0.41720673 -0.021879518 0.59647184 0.67702785 -330.55947 0 4200 -330.55947 -330.55947 -0.11233013 0.069753659 -0.79514144 0.38839739 -330.55947 0 4300 -330.55947 -330.55947 -0.64470197 -1.2444592 -0.53728079 -0.15236593 -330.55947 0 4400 -330.55947 -330.55947 -0.045227112 -0.61764616 0.11996778 0.36199704 -330.55947 0 4500 -330.55947 -330.55947 0.059435258 0.11535851 0.010191115 0.052756152 -330.55947 0 4600 -330.55947 -330.55947 -0.0065839105 -0.001792346 -0.027901327 0.0099419411 -330.55947 0 4700 -330.55947 -330.55947 -0.14130285 -0.21812322 -0.070460653 -0.13532468 -330.55947 0 4743 -330.55947 -330.55947 0.0055740536 0.014839189 0.0023988885 -0.00051591681 -330.55947 0 Loop time of 1.76193 on 1 procs for 2132 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 = -329.002823182 -330.559470222 -330.559470222 Force two-norm initial, final = 16.43 3.49245e-05 Force max component initial, final = 14.8471 1.83267e-05 Final line search alpha, max atom move = 1 1.83267e-05 Iterations, force evaluations = 2132 4260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 75.31 Neigh | 0.2198 | 0.2198 | 0.2198 | 0.0 | 12.48 Comm | 0.062171 | 0.062171 | 0.062171 | 0.0 | 3.53 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1526 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 592 Dangerous builds = 345 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4743 -330.55947 -330.55947 0.0055740536 0.014839189 0.0023988885 -0.00051591682 -330.55947 0 4800 -330.55947 -330.55947 -0.0001749393 8.1341198e-05 -6.1291728e-05 -0.00054486738 -330.55947 0 4900 -330.55947 -330.55947 -2.1093511e-06 -1.9284715e-06 -1.9598319e-06 -2.4397499e-06 -330.55947 0 4976 -330.55947 -330.55947 2.7368146e-09 -4.2483014e-08 -4.448697e-09 5.5142155e-08 -330.55947 0 Loop time of 0.162201 on 1 procs for 233 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 = -330.559470222 -330.559470222 -330.559470222 Force two-norm initial, final = 3.29751e-05 8.84224e-11 Force max component initial, final = 1.83738e-05 6.82767e-11 Final line search alpha, max atom move = 1 6.82767e-11 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14139 | 0.14139 | 0.14139 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004818 | 0.004818 | 0.004818 | 0.0 | 2.97 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.13 Other | | 0.01575 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 4976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4976 -330.54998 -330.54998 17.1976 -229.08843 221.56411 59.117117 -330.54998 0 5000 -330.55012 -330.55012 2.1417905 0.33476288 4.0100863 2.0805224 -330.55012 0 5100 -330.55013 -330.55013 -0.17680693 -0.97617405 2.330316 -1.8845628 -330.55013 0 5200 -330.55013 -330.55013 0.060181353 -0.081778337 -0.043896054 0.30621845 -330.55013 0 5300 -330.55013 -330.55013 0.0030996222 -0.020590246 0.020290287 0.0095988258 -330.55013 0 5400 -330.55013 -330.55013 0.00059560298 0.00072195099 0.00048429528 0.00058056267 -330.55013 0 5500 -330.55013 -330.55013 3.6738882e-09 1.0135319e-07 -3.8101119e-08 -5.2230407e-08 -330.55013 0 5599 -330.55013 -330.55013 3.2164348e-09 -2.8503199e-09 -2.2589833e-10 1.2725523e-08 -330.55013 0 Loop time of 0.461762 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.549979025 -330.550126211 -330.550126211 Force two-norm initial, final = 0.402254 2.82896e-11 Force max component initial, final = 0.283656 1.57561e-11 Final line search alpha, max atom move = 1 1.57561e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39867 | 0.39867 | 0.39867 | 0.0 | 86.34 Neigh | 0.0039623 | 0.0039623 | 0.0039623 | 0.0 | 0.86 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.11 Other | | 0.04447 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 5599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5599 -330.5254 -330.5254 43.005981 -238.25546 217.04546 150.22795 -330.5254 0 5600 -330.52549 -330.52549 -123.02765 -139.11763 -97.788017 -132.1773 -330.52549 0 5700 -330.52579 -330.52579 0.57007059 -0.36348196 -0.40586645 2.4795602 -330.52579 0 5800 -330.52579 -330.52579 -0.39815151 -0.91978679 0.3555311 -0.63019886 -330.52579 0 5900 -330.52579 -330.52579 -0.23964904 -0.3816713 -0.1540999 -0.18317592 -330.52579 0 6000 -330.52579 -330.52579 -0.049835278 0.03990616 -0.00068127483 -0.18873072 -330.52579 0 6100 -330.52579 -330.52579 -0.015033932 -0.0013532309 -0.0098905198 -0.033858045 -330.52579 0 6200 -330.52579 -330.52579 -0.0045577788 0.0032262183 -0.010458196 -0.0064413585 -330.52579 0 6300 -330.52579 -330.52579 -0.0033613757 -0.0019400744 -0.0065818334 -0.0015622193 -330.52579 0 6351 -330.52579 -330.52579 -3.0656147e-05 -3.3581104e-05 -2.5920525e-05 -3.2466814e-05 -330.52579 0 Loop time of 0.58536 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.525395433 -330.525791928 -330.525791928 Force two-norm initial, final = 0.444677 1.71844e-07 Force max component initial, final = 0.295011 4.15962e-08 Final line search alpha, max atom move = 1 4.15962e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49789 | 0.49789 | 0.49789 | 0.0 | 85.06 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 2.29 Comm | 0.017599 | 0.017599 | 0.017599 | 0.0 | 3.01 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.05567 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6351 -330.49167 -330.49167 58.573315 -228.70174 200.18702 204.23467 -330.49167 0 6400 -330.49227 -330.49227 -2.9971898 -5.7853756 4.375326 -7.5815197 -330.49227 0 6500 -330.49228 -330.49228 -0.11760759 -0.46701885 -0.20615216 0.32034824 -330.49228 0 6600 -330.49228 -330.49228 -0.13059923 -0.13446668 0.051142705 -0.3084737 -330.49228 0 6700 -330.49228 -330.49228 -0.1286744 -0.25371096 -0.29297406 0.16066181 -330.49228 0 6800 -330.49228 -330.49228 -0.036876269 -0.059759049 -0.061314857 0.0104451 -330.49228 0 6900 -330.49228 -330.49228 -0.037065969 -0.033442539 0.011746274 -0.089501642 -330.49228 0 7000 -330.49228 -330.49228 -0.027507334 -0.019341642 -0.0078170658 -0.055363295 -330.49228 0 7100 -330.49228 -330.49228 0.023851425 0.11735792 0.036077629 -0.081881273 -330.49228 0 7200 -330.49228 -330.49228 0.0019143771 0.0030091919 0.0019954057 0.00073853382 -330.49228 0 7255 -330.49228 -330.49228 0.00062591318 0.00066060974 0.0017069017 -0.00048977193 -330.49228 0 Loop time of 0.692209 on 1 procs for 904 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.491665585 -330.492284072 -330.492284072 Force two-norm initial, final = 0.461151 2.79222e-06 Force max component initial, final = 0.283192 2.11327e-06 Final line search alpha, max atom move = 1 2.11327e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58592 | 0.58592 | 0.58592 | 0.0 | 84.64 Neigh | 0.020932 | 0.020932 | 0.020932 | 0.0 | 3.02 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 2.93 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.11 Other | | 0.06412 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7255 -330.45437 -330.45437 71.653933 -197.35425 179.03112 233.28493 -330.45437 0 7300 -330.45506 -330.45506 4.4064593 3.5573384 2.0055791 7.6564604 -330.45506 0 7400 -330.45508 -330.45508 -1.2027081 -0.55999787 -1.2404775 -1.807649 -330.45508 0 7500 -330.45508 -330.45508 -1.2036132 -1.3874786 -2.6734715 0.4501106 -330.45508 0 7600 -330.45508 -330.45508 -0.46788906 -1.9931959 -0.43209796 1.0216267 -330.45508 0 7700 -330.45508 -330.45508 -0.17579811 -0.43718758 -0.17203407 0.081827315 -330.45508 0 7800 -330.45508 -330.45508 0.022543437 0.021469133 0.02304663 0.023114548 -330.45508 0 7893 -330.45508 -330.45508 0.015421834 0.010488903 0.016028403 0.019748195 -330.45508 0 Loop time of 0.498214 on 1 procs for 638 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454366552 -330.455083598 -330.455083598 Force two-norm initial, final = 0.448698 3.40939e-05 Force max component initial, final = 0.28888 2.44514e-05 Final line search alpha, max atom move = 1 2.44514e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42028 | 0.42028 | 0.42028 | 0.0 | 84.36 Neigh | 0.012745 | 0.012745 | 0.012745 | 0.0 | 2.56 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.08 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04907 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 7893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7893 -330.41837 -330.41837 77.547321 -141.7536 148.28777 226.1078 -330.41837 0 7900 -330.41888 -330.41888 -34.584482 -62.872731 -11.876397 -29.004319 -330.41888 0 8000 -330.41901 -330.41901 -0.4332368 -0.17565721 0.16083075 -1.2848839 -330.41901 0 8100 -330.41901 -330.41901 -0.14546936 -0.036327108 -0.17540052 -0.22468044 -330.41901 0 8200 -330.41901 -330.41901 -0.071997024 -0.19129141 -0.012770389 -0.01192927 -330.41901 0 8300 -330.41901 -330.41901 0.017330009 -0.012350377 0.019968116 0.044372287 -330.41901 0 8400 -330.41901 -330.41901 0.0046865887 0.003737863 0.00045799614 0.0098639068 -330.41901 0 8500 -330.41901 -330.41901 -4.7520456e-05 0.00031055261 -0.00056583722 0.00011272324 -330.41901 0 8600 -330.41901 -330.41901 -2.0966091e-08 2.2643563e-07 1.0239799e-07 -3.917319e-07 -330.41901 0 8700 -330.41901 -330.41901 3.1285724e-09 3.5112896e-09 -8.9763715e-09 1.4850799e-08 -330.41901 0 8730 -330.41901 -330.41901 1.3257245e-09 2.447891e-09 1.3820663e-09 1.472163e-10 -330.41901 0 Loop time of 0.59881 on 1 procs for 837 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 = -330.418366623 -330.41901218 -330.41901218 Force two-norm initial, final = 0.389257 7.87034e-12 Force max component initial, final = 0.280007 3.03219e-12 Final line search alpha, max atom move = 1 3.03219e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51283 | 0.51283 | 0.51283 | 0.0 | 85.64 Neigh | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.27 Comm | 0.017498 | 0.017498 | 0.017498 | 0.0 | 2.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.12 Other | | 0.054 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 8730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8730 -330.38787 -330.38787 78.819662 -61.401676 110.88214 186.97853 -330.38787 0 8800 -330.38831 -330.38831 8.0377112 6.0178734 6.977807 11.117453 -330.38831 0 8900 -330.38831 -330.38831 0.09468891 -0.21739057 0.41789566 0.083561644 -330.38831 0 9000 -330.38831 -330.38831 0.0017540171 -0.054965411 0.00036964175 0.059857821 -330.38831 0 9100 -330.38831 -330.38831 -0.0013938264 0.00032271094 0.008519669 -0.013023859 -330.38831 0 9200 -330.38831 -330.38831 5.8713119e-05 -0.00010915391 0.00016724935 0.00011804392 -330.38831 0 9243 -330.38831 -330.38831 0.00044691385 0.00025420614 0.00063011671 0.0004564187 -330.38831 0 Loop time of 0.410079 on 1 procs for 513 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 = -330.387865998 -330.38831466 -330.38831466 Force two-norm initial, final = 0.290655 1.02132e-06 Force max component initial, final = 0.231565 7.80395e-07 Final line search alpha, max atom move = 1 7.80395e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34466 | 0.34466 | 0.34466 | 0.0 | 84.05 Neigh | 0.015744 | 0.015744 | 0.015744 | 0.0 | 3.84 Comm | 0.012116 | 0.012116 | 0.012116 | 0.0 | 2.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03695 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 9243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9243 -330.36621 -330.36621 65.922095 7.6564832 68.700854 121.40895 -330.36621 0 9300 -330.36643 -330.36643 1.4163819 2.2370073 0.8549604 1.157178 -330.36643 0 9400 -330.36643 -330.36643 0.5445122 -1.2829335 1.6703846 1.2460855 -330.36643 0 9500 -330.36643 -330.36643 -0.12397024 -0.091755305 -0.58267008 0.30251467 -330.36643 0 9600 -330.36643 -330.36643 0.020964495 0.060043487 0.021360643 -0.018510646 -330.36643 0 9678 -330.36643 -330.36643 -0.00082482058 0.014535972 -0.0019937834 -0.01501665 -330.36643 0 Loop time of 0.328292 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366214242 -330.366430133 -330.366430133 Force two-norm initial, final = 0.181747 2.69609e-05 Force max component initial, final = 0.150371 1.85989e-05 Final line search alpha, max atom move = 1 1.85989e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28149 | 0.28149 | 0.28149 | 0.0 | 85.74 Neigh | 0.0059934 | 0.0059934 | 0.0059934 | 0.0 | 1.83 Comm | 0.0095787 | 0.0095787 | 0.0095787 | 0.0 | 2.92 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.11 Other | | 0.03079 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 9678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9678 -330.35537 -330.35537 22.008705 16.263621 20.080679 29.681816 -330.35537 0 9700 -330.35541 -330.35541 -0.54132588 -0.10536382 -1.0392841 -0.47932969 -330.35541 0 9800 -330.35541 -330.35541 0.57426327 0.067919524 -0.081695278 1.7365656 -330.35541 0 9900 -330.35541 -330.35541 -0.076783283 -0.2098397 0.81073359 -0.83124374 -330.35541 0 10000 -330.35541 -330.35541 -0.24159825 -0.073721133 -0.36946156 -0.28161205 -330.35541 0 10100 -330.35541 -330.35541 -0.0025246574 -0.003219459 -0.0070853078 0.0027307946 -330.35541 0 10200 -330.35541 -330.35541 -0.0088027679 -0.0079921849 0.0051445223 -0.023560641 -330.35541 0 10247 -330.35541 -330.35541 0.014369965 0.0064217055 0.029926938 0.0067612522 -330.35541 0 Loop time of 0.436057 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 = -330.35537465 -330.355411841 -330.355411841 Force two-norm initial, final = 0.0543741 3.89724e-05 Force max component initial, final = 0.0367648 3.70694e-05 Final line search alpha, max atom move = 1 3.70694e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.378 | 0.378 | 0.378 | 0.0 | 86.69 Neigh | 0.0032814 | 0.0032814 | 0.0032814 | 0.0 | 0.75 Comm | 0.012588 | 0.012588 | 0.012588 | 0.0 | 2.89 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.12 Other | | 0.04158 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10247 -330.35588 -330.35588 -42.415002 -21.179979 -31.532592 -74.532435 -330.35588 0 10300 -330.35592 -330.35592 -0.21973803 1.0982594 -1.5857439 -0.17172952 -330.35592 0 10400 -330.35593 -330.35593 -0.61064146 -0.2011244 -1.1177543 -0.51304566 -330.35593 0 10500 -330.35593 -330.35593 -0.0056922326 0.028588821 0.015124169 -0.060789688 -330.35593 0 10600 -330.35593 -330.35593 0.00016765494 -0.019432697 0.041467366 -0.021531704 -330.35593 0 10700 -330.35593 -330.35593 1.8967494e-05 0.00033251423 0.00022337717 -0.00049898892 -330.35593 0 10800 -330.35593 -330.35593 1.6502388e-06 2.1957403e-05 -3.2239773e-05 1.5233087e-05 -330.35593 0 10900 -330.35593 -330.35593 -7.7696688e-07 -6.8837735e-07 -1.1064871e-06 -5.3603622e-07 -330.35593 0 10905 -330.35593 -330.35593 -3.1875796e-08 -2.2038275e-08 -4.7202772e-08 -2.6386342e-08 -330.35593 0 Loop time of 0.520162 on 1 procs for 658 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 = -330.355882698 -330.355925977 -330.355925977 Force two-norm initial, final = 0.105494 1.78813e-10 Force max component initial, final = 0.0923203 5.84652e-11 Final line search alpha, max atom move = 1 5.84652e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44138 | 0.44138 | 0.44138 | 0.0 | 84.85 Neigh | 0.01362 | 0.01362 | 0.01362 | 0.0 | 2.62 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 2.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.13 Other | | 0.04889 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 10905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10905 -330.36752 -330.36752 -95.159466 -35.230523 -79.931175 -170.3167 -330.36752 0 11000 -330.36777 -330.36777 -5.1594857 0.61996644 -12.920444 -3.1779795 -330.36777 0 11100 -330.36778 -330.36778 0.46902317 0.11406237 0.76568181 0.52732533 -330.36778 0 11200 -330.36778 -330.36778 0.010626193 0.010663133 0.021187304 2.8142202e-05 -330.36778 0 11300 -330.36778 -330.36778 -0.0014139888 -0.0041799875 0.0039624479 -0.0040244269 -330.36778 0 11322 -330.36778 -330.36778 -0.0011670814 -0.0021083142 0.0014325069 -0.0028254368 -330.36778 0 Loop time of 0.319463 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367523064 -330.367777837 -330.367777837 Force two-norm initial, final = 0.242634 7.00434e-06 Force max component initial, final = 0.210955 3.49961e-06 Final line search alpha, max atom move = 1 3.49961e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2588 | 0.2588 | 0.2588 | 0.0 | 81.01 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 7.12 Comm | 0.0099535 | 0.0099535 | 0.0099535 | 0.0 | 3.12 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.0275 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 11322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11322 -330.38908 -330.38908 -118.48421 11.77284 -121.66429 -245.56118 -330.38908 0 11400 -330.38964 -330.38964 -0.42775173 -1.919313 0.67552434 -0.039466514 -330.38964 0 11500 -330.38964 -330.38964 -0.24251477 -0.39051646 0.071006955 -0.40803481 -330.38964 0 11600 -330.38964 -330.38964 -0.30333306 0.0099594281 -0.35971434 -0.56024427 -330.38964 0 11700 -330.38964 -330.38964 -0.20762526 -0.14214704 -0.27621835 -0.20451038 -330.38964 0 11800 -330.38964 -330.38964 0.031532532 0.032846698 0.03018165 0.031569247 -330.38964 0 11900 -330.38964 -330.38964 0.013640534 0.0087154189 0.010048814 0.022157369 -330.38964 0 12000 -330.38964 -330.38964 0.013854412 0.0090415097 0.0058001587 0.026721568 -330.38964 0 12100 -330.38964 -330.38964 0.00072236878 0.00073972452 0.00081916655 0.00060821526 -330.38964 0 12200 -330.38964 -330.38964 6.4754034e-05 1.6782621e-05 0.00014327929 3.4200192e-05 -330.38964 0 12300 -330.38964 -330.38964 7.3569193e-07 6.7629744e-07 7.146194e-07 8.1615895e-07 -330.38964 0 12383 -330.38964 -330.38964 3.0999372e-09 -9.8450853e-10 4.2950574e-09 5.9892628e-09 -330.38964 0 Loop time of 0.817862 on 1 procs for 1061 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 = -330.389082808 -330.389641216 -330.389641216 Force two-norm initial, final = 0.348253 1.74645e-11 Force max component initial, final = 0.304124 7.41793e-12 Final line search alpha, max atom move = 1 7.41793e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69733 | 0.69733 | 0.69733 | 0.0 | 85.26 Neigh | 0.01965 | 0.01965 | 0.01965 | 0.0 | 2.40 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 2.92 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.12 Other | | 0.07582 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 12383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12383 -330.41799 -330.41799 -126.03041 86.712329 -159.74718 -305.05637 -330.41799 0 12400 -330.41872 -330.41872 69.08607 40.2017 140.59338 26.463134 -330.41872 0 12500 -330.41885 -330.41885 -0.49495197 -3.8568897 -1.9716311 4.3436649 -330.41885 0 12600 -330.41885 -330.41885 0.39757928 0.0981949 0.16382833 0.93071462 -330.41885 0 12700 -330.41885 -330.41885 -0.20998608 -0.26010766 -0.2715942 -0.0982564 -330.41885 0 12800 -330.41885 -330.41885 0.0055016895 0.010021471 0.015926703 -0.0094431058 -330.41885 0 12900 -330.41885 -330.41885 -0.016139241 -0.012472042 -0.042341228 0.0063955464 -330.41885 0 13000 -330.41885 -330.41885 -0.0061110218 -0.012446219 -0.0078062302 0.0019193841 -330.41885 0 13100 -330.41885 -330.41885 -0.0020285776 -0.0025354157 -0.0023555549 -0.0011947621 -330.41885 0 13200 -330.41885 -330.41885 -2.8024187e-05 -3.5905374e-05 -2.2197798e-05 -2.5969387e-05 -330.41885 0 13300 -330.41885 -330.41885 1.8119619e-07 1.742471e-07 2.8933966e-07 8.0001815e-08 -330.41885 0 13306 -330.41885 -330.41885 5.6146022e-09 -8.2558118e-09 3.3644843e-08 -8.5452244e-09 -330.41885 0 Loop time of 0.722509 on 1 procs for 923 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 = -330.417986376 -330.418850746 -330.418850746 Force two-norm initial, final = 0.449742 5.64061e-11 Force max component initial, final = 0.377763 4.16612e-11 Final line search alpha, max atom move = 1 4.16612e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60758 | 0.60758 | 0.60758 | 0.0 | 84.09 Neigh | 0.027852 | 0.027852 | 0.027852 | 0.0 | 3.85 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.97 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.13 Other | | 0.06457 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13306 -330.45083 -330.45083 -130.19758 144.44506 -193.55782 -341.47997 -330.45083 0 13400 -330.45193 -330.45193 -3.129496 -5.2359266 2.3743226 -6.526884 -330.45193 0 13500 -330.45194 -330.45194 -1.4419852 2.9754552 -6.0904059 -1.2110048 -330.45194 0 13600 -330.45194 -330.45194 -0.73438722 -0.40241109 -1.4101552 -0.39059536 -330.45194 0 13700 -330.45194 -330.45194 0.0048684336 0.0076224228 -0.039546856 0.046529734 -330.45194 0 13800 -330.45194 -330.45194 -0.075100727 -0.10187166 0.01444804 -0.13787856 -330.45194 0 13900 -330.45194 -330.45194 0.010421264 0.051548961 0.010045863 -0.030331031 -330.45194 0 14000 -330.45194 -330.45194 -0.0044298866 -0.025426061 -0.014618255 0.026754657 -330.45194 0 14100 -330.45194 -330.45194 -5.0733218e-05 -0.0047626554 0.0088125075 -0.0042020517 -330.45194 0 14117 -330.45194 -330.45194 0.0040914471 0.00130256 0.0031339702 0.0078378112 -330.45194 0 Loop time of 0.64481 on 1 procs for 811 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 = -330.450827423 -330.451942986 -330.451942986 Force two-norm initial, final = 0.527973 1.06936e-05 Force max component initial, final = 0.422816 9.70609e-06 Final line search alpha, max atom move = 1 9.70609e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53323 | 0.53323 | 0.53323 | 0.0 | 82.70 Neigh | 0.033638 | 0.033638 | 0.033638 | 0.0 | 5.22 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 3.00 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.12 Other | | 0.05765 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 14117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14117 -330.48361 -330.48361 -125.54086 182.98376 -220.26077 -339.34557 -330.48361 0 14200 -330.48473 -330.48473 -2.3219231 -4.859043 -2.21464 0.10791369 -330.48473 0 14300 -330.48475 -330.48475 0.45566408 -0.086617403 0.79504231 0.65856733 -330.48475 0 14400 -330.48475 -330.48475 -0.61015561 -1.4917942 -0.055031549 -0.28364108 -330.48475 0 14500 -330.48475 -330.48475 -0.026885254 -0.014549349 -0.022619856 -0.043486557 -330.48475 0 14600 -330.48475 -330.48475 0.0014453506 0.00065008099 0.0024949764 0.0011909943 -330.48475 0 14700 -330.48475 -330.48475 -5.203562e-05 -3.3045964e-05 -8.7811097e-05 -3.5249799e-05 -330.48475 0 14800 -330.48475 -330.48475 5.3735449e-06 4.2622181e-06 4.4691815e-05 -3.2833398e-05 -330.48475 0 14900 -330.48475 -330.48475 -1.3633528e-08 -5.433602e-08 -3.1765309e-08 4.5200745e-08 -330.48475 0 14930 -330.48475 -330.48475 -2.5321037e-09 -8.7785634e-09 -3.6483839e-09 4.8306362e-09 -330.48475 0 Loop time of 0.64727 on 1 procs for 813 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 = -330.483605083 -330.48474824 -330.48474824 Force two-norm initial, final = 0.558672 2.45165e-11 Force max component initial, final = 0.420119 1.08633e-11 Final line search alpha, max atom move = 1 1.08633e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54168 | 0.54168 | 0.54168 | 0.0 | 83.69 Neigh | 0.028356 | 0.028356 | 0.028356 | 0.0 | 4.38 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 2.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.11 Other | | 0.05726 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14930 -330.51103 -330.51103 -103.81718 210.7942 -241.15159 -281.09416 -330.51103 0 15000 -330.51181 -330.51181 -5.5053341 -4.0470439 -3.4631951 -9.0057634 -330.51181 0 15100 -330.51182 -330.51182 0.46334033 0.74259385 1.9130156 -1.2655885 -330.51182 0 15200 -330.51182 -330.51182 0.079511747 -0.013890923 0.1479967 0.10442946 -330.51182 0 15300 -330.51182 -330.51182 0.4206704 0.36087873 0.24410876 0.6570237 -330.51182 0 15400 -330.51182 -330.51182 0.0029974572 0.058864871 -0.048411205 -0.0014612943 -330.51182 0 15500 -330.51182 -330.51182 0.0010736693 0.00024791208 0.0018243158 0.00114878 -330.51182 0 15517 -330.51182 -330.51182 0.00076627262 0.0022892907 -0.0030184297 0.0030279568 -330.51182 0 Loop time of 0.479916 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 = -330.511026998 -330.511823871 -330.511823871 Force two-norm initial, final = 0.533809 6.06524e-06 Force max component initial, final = 0.347956 3.74877e-06 Final line search alpha, max atom move = 1 3.74877e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38559 | 0.38559 | 0.38559 | 0.0 | 80.34 Neigh | 0.037469 | 0.037469 | 0.037469 | 0.0 | 7.81 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.04113 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15517 -330.52616 -330.52616 -56.031978 233.22393 -249.97056 -151.3493 -330.52616 0 15600 -330.52647 -330.52647 3.2312039 4.9235725 4.7999901 -0.029950934 -330.52647 0 15700 -330.52648 -330.52648 -1.2120979 -3.5328928 -0.63645215 0.5330513 -330.52648 0 15800 -330.52648 -330.52648 -0.66441692 -0.87443652 -0.30013507 -0.81867918 -330.52648 0 15900 -330.52648 -330.52648 -0.020202782 0.0042430936 -0.035369932 -0.029481507 -330.52648 0 16000 -330.52648 -330.52648 -0.0012448657 0.0022372169 -0.0055370993 -0.0004347146 -330.52648 0 16100 -330.52648 -330.52648 -3.828528e-05 3.5496432e-05 -0.00013063565 -1.9716619e-05 -330.52648 0 16200 -330.52648 -330.52648 -5.5777069e-07 -1.5499058e-07 -8.2163262e-07 -6.9668886e-07 -330.52648 0 16300 -330.52648 -330.52648 -3.7727279e-07 -3.8973834e-07 -3.3078284e-07 -4.112972e-07 -330.52648 0 16389 -330.52648 -330.52648 2.0013976e-09 1.2524774e-08 3.360028e-09 -9.8806091e-09 -330.52648 0 Loop time of 0.69841 on 1 procs for 872 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 = -330.526155057 -330.526482819 -330.526482819 Force two-norm initial, final = 0.465088 2.36359e-11 Force max component initial, final = 0.309401 1.5496e-11 Final line search alpha, max atom move = 1 1.5496e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59356 | 0.59356 | 0.59356 | 0.0 | 84.99 Neigh | 0.018017 | 0.018017 | 0.018017 | 0.0 | 2.58 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 2.99 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.13 Other | | 0.06491 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16389 -330.52198 -330.52198 17.949704 246.64732 -241.47305 48.674836 -330.52198 0 16400 -330.52213 -330.52213 12.982211 49.561063 -5.6303661 -4.9840645 -330.52213 0 16500 -330.52215 -330.52215 9.3946332 14.276419 6.2310518 7.6764287 -330.52215 0 16600 -330.52215 -330.52215 0.78870563 -0.3481597 1.6095021 1.1047745 -330.52215 0 16700 -330.52215 -330.52215 0.076430846 -0.039349132 0.094045371 0.1745963 -330.52215 0 16800 -330.52215 -330.52215 -0.0078368928 0.007132325 -0.016557852 -0.014085151 -330.52215 0 16900 -330.52215 -330.52215 -0.00089015914 -0.00040407267 0.00086674602 -0.0031331508 -330.52215 0 16991 -330.52215 -330.52215 0.00067903472 0.0012173326 0.00053872236 0.00028104921 -330.52215 0 Loop time of 0.463748 on 1 procs for 602 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 = -330.521975071 -330.522152369 -330.522152369 Force two-norm initial, final = 0.432264 1.69074e-06 Force max component initial, final = 0.305274 1.50621e-06 Final line search alpha, max atom move = 1 1.50621e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3964 | 0.3964 | 0.3964 | 0.0 | 85.48 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 2.26 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.11 Other | | 0.04274 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 16991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16991 -330.49197 -330.49197 171.90759 299.49569 -218.168 434.39508 -330.49197 0 17000 -330.49337 -330.49337 8.3305977 146.81057 -198.97377 77.155001 -330.49337 0 17100 -330.49375 -330.49375 17.368649 10.741867 21.668336 19.695745 -330.49375 0 17200 -330.49377 -330.49377 -1.2396031 -1.8402168 -0.96465893 -0.91393367 -330.49377 0 17300 -330.49377 -330.49377 -1.1409795 -0.99720162 -1.891698 -0.53403875 -330.49377 0 17400 -330.49377 -330.49377 -0.29512889 -0.48255183 0.045084515 -0.44791936 -330.49377 0 17500 -330.49377 -330.49377 -0.13535196 -0.18166324 0.081688727 -0.30608137 -330.49377 0 17600 -330.49377 -330.49377 -0.31584231 -0.22589493 -0.0027367815 -0.71889522 -330.49377 0 17700 -330.49377 -330.49377 0.11258521 0.12891221 0.099757692 0.10908574 -330.49377 0 17800 -330.49377 -330.49377 -0.0017437785 0.0079109686 0.0033533259 -0.01649563 -330.49377 0 17900 -330.49377 -330.49377 -0.00043477301 0.0025305081 -0.0091402721 0.005305445 -330.49377 0 18000 -330.49377 -330.49377 -6.792954e-05 7.092033e-05 0.00029895606 -0.00057366501 -330.49377 0 18100 -330.49377 -330.49377 -7.7892537e-06 -8.6155716e-05 -6.5420852e-05 0.00012820881 -330.49377 0 18157 -330.49377 -330.49377 1.2953917e-08 4.1893402e-06 -8.8163638e-06 4.6658853e-06 -330.49377 0 Loop time of 0.9105 on 1 procs for 1166 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.491969992 -330.493771582 -330.493771582 Force two-norm initial, final = 0.723329 1.34352e-08 Force max component initial, final = 0.537655 1.09177e-08 Final line search alpha, max atom move = 1 1.09177e-08 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76885 | 0.76885 | 0.76885 | 0.0 | 84.44 Neigh | 0.030473 | 0.030473 | 0.030473 | 0.0 | 3.35 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 3.01 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.12 Other | | 0.08251 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 18157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18157 -330.43145 -330.43145 391.70839 367.22878 -178.57916 986.47556 -330.43145 0 18200 -330.43838 -330.43838 31.258 -31.293341 80.993286 44.074055 -330.43838 0 18300 -330.43867 -330.43867 -14.126787 -16.514022 -5.8772783 -19.989061 -330.43867 0 18400 -330.43868 -330.43868 -0.54786453 -0.4378278 -0.71274146 -0.49302433 -330.43868 0 18500 -330.43868 -330.43868 -1.0176647 -0.75978351 -0.68841335 -1.6047973 -330.43868 0 18600 -330.43868 -330.43868 0.60163332 1.1965212 -0.061647381 0.67002612 -330.43868 0 18700 -330.43868 -330.43868 -0.022606115 -0.0071101588 -0.015982875 -0.04472531 -330.43868 0 18800 -330.43868 -330.43868 0.033246356 0.04878758 0.049999239 0.00095224928 -330.43868 0 18900 -330.43868 -330.43868 0.0014634244 0.0047844359 -0.00040588931 1.1726641e-05 -330.43868 0 19000 -330.43868 -330.43868 -0.00053285714 -0.00043946094 -0.0007224123 -0.00043669817 -330.43868 0 19100 -330.43868 -330.43868 -1.7712912e-05 -2.5384381e-05 -6.4196377e-05 3.6442022e-05 -330.43868 0 19147 -330.43868 -330.43868 -5.6585181e-08 3.8590155e-07 -1.0023865e-06 4.4672939e-07 -330.43868 0 Loop time of 0.787751 on 1 procs for 990 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 = -330.431448518 -330.438683219 -330.438683219 Force two-norm initial, final = 1.36479 2.25911e-09 Force max component initial, final = 1.22112 1.24162e-09 Final line search alpha, max atom move = 1 1.24162e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64711 | 0.64711 | 0.64711 | 0.0 | 82.15 Neigh | 0.046 | 0.046 | 0.046 | 0.0 | 5.84 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 3.07 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.11 Other | | 0.06931 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19147 -330.34906 -330.34906 498.2232 318.88011 -133.50622 1309.2957 -330.34906 0 19200 -330.36057 -330.36057 21.529355 48.466078 8.443974 7.678013 -330.36057 0 19300 -330.36089 -330.36089 1.0146056 0.93861309 3.014427 -0.90922327 -330.36089 0 19400 -330.36089 -330.36089 0.059991164 -0.56163527 0.50271604 0.23889272 -330.36089 0 19500 -330.3609 -330.3609 -0.7885289 -0.55154008 -1.879985 0.065938337 -330.3609 0 19600 -330.3609 -330.3609 -0.09885662 -0.12104477 -0.090181668 -0.085343424 -330.3609 0 19700 -330.3609 -330.3609 -0.011159059 0.008487689 0.02262488 -0.064589745 -330.3609 0 19800 -330.3609 -330.3609 -0.019765229 -0.019582178 -0.001876857 -0.037836651 -330.3609 0 19861 -330.3609 -330.3609 -0.00044186533 0.0029652437 -0.0073281035 0.0030372639 -330.3609 0 Loop time of 0.614264 on 1 procs for 714 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 = -330.349064306 -330.360895044 -330.360895044 Force two-norm initial, final = 1.73696 1.17815e-05 Force max component initial, final = 1.62118 9.07925e-06 Final line search alpha, max atom move = 1 9.07925e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49025 | 0.49025 | 0.49025 | 0.0 | 79.81 Neigh | 0.048609 | 0.048609 | 0.048609 | 0.0 | 7.91 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 3.29 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.05439 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 112 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 : 19861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19861 -330.25384 -330.25384 534.16105 229.77328 -87.701175 1460.411 -330.25384 0 19900 -330.2676 -330.2676 -6.2436464 2.0768057 -6.0578095 -14.749935 -330.2676 0 20000 -330.26801 -330.26801 6.04082 17.084168 -14.374345 15.412637 -330.26801 0 20100 -330.26802 -330.26802 -2.0403491 -4.7136027 0.24209106 -1.6495355 -330.26802 0 20200 -330.26802 -330.26802 -1.2237532 -1.5232107 -1.2316216 -0.91642717 -330.26802 0 20300 -330.26802 -330.26802 0.041859281 0.01759006 0.060128443 0.047859339 -330.26802 0 20400 -330.26802 -330.26802 0.027406814 0.068733259 0.0016624105 0.011824773 -330.26802 0 20500 -330.26802 -330.26802 0.026963059 -0.014687886 0.051432251 0.044144812 -330.26802 0 20551 -330.26802 -330.26802 -0.012875766 -0.020280426 -0.0037720049 -0.014574869 -330.26802 0 Loop time of 0.556329 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.253837278 -330.26802495 -330.26802495 Force two-norm initial, final = 1.90324 4.27796e-05 Force max component initial, final = 1.80891 2.51341e-05 Final line search alpha, max atom move = 1 2.51341e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44756 | 0.44756 | 0.44756 | 0.0 | 80.45 Neigh | 0.042558 | 0.042558 | 0.042558 | 0.0 | 7.65 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.04798 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20551 -330.1531 -330.1531 541.59785 151.77956 -44.593809 1517.6078 -330.1531 0 20600 -330.16751 -330.16751 -26.465934 -27.890312 -16.262758 -35.24473 -330.16751 0 20700 -330.16784 -330.16784 -6.473851 -2.0510311 -12.748428 -4.6220945 -330.16784 0 20800 -330.16785 -330.16785 0.72175933 -0.093528555 0.9927847 1.2660219 -330.16785 0 20900 -330.16786 -330.16786 0.70520044 0.19505415 2.0080009 -0.087453743 -330.16786 0 21000 -330.16786 -330.16786 0.052492904 0.07264174 -0.030053929 0.1148909 -330.16786 0 21100 -330.16786 -330.16786 0.07471483 -0.11957854 0.21390058 0.12982246 -330.16786 0 21200 -330.16786 -330.16786 0.12037568 0.085589148 0.20724357 0.068294319 -330.16786 0 21300 -330.16786 -330.16786 0.0017401076 0.0055506125 -0.0082635563 0.0079332667 -330.16786 0 21400 -330.16786 -330.16786 -0.00026665891 -0.00042070899 0.0017816173 -0.002160885 -330.16786 0 21500 -330.16786 -330.16786 9.4437433e-06 9.9241886e-06 2.5286498e-05 -6.8794564e-06 -330.16786 0 21600 -330.16786 -330.16786 3.2981894e-08 -3.6917945e-07 1.8062813e-07 2.8749701e-07 -330.16786 0 21691 -330.16786 -330.16786 -5.9242629e-09 9.0591706e-10 -3.5474973e-09 -1.5131208e-08 -330.16786 0 Loop time of 0.924596 on 1 procs for 1140 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 = -330.153096542 -330.167856219 -330.167856219 Force two-norm initial, final = 1.96225 2.06547e-11 Force max component initial, final = 1.88044 1.87427e-11 Final line search alpha, max atom move = 1 1.87427e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76556 | 0.76556 | 0.76556 | 0.0 | 82.80 Neigh | 0.045556 | 0.045556 | 0.045556 | 0.0 | 4.93 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 3.10 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.11 Other | | 0.08358 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21691 -330.05335 -330.05335 541.34711 107.73882 -2.0216089 1518.3241 -330.05335 0 21700 -330.06584 -330.06584 65.034659 -55.754631 201.80275 49.055854 -330.06584 0 21800 -330.06755 -330.06755 -1.7664628 -1.3031948 -0.72278609 -3.2734074 -330.06755 0 21900 -330.0676 -330.0676 3.2945246 4.9295159 5.2735509 -0.31949292 -330.0676 0 22000 -330.0676 -330.0676 0.43999771 0.79332477 0.56072478 -0.034056414 -330.0676 0 22100 -330.0676 -330.0676 0.12234638 0.12747619 -0.25069348 0.49025642 -330.0676 0 22200 -330.0676 -330.0676 0.29616235 0.3134282 0.14803735 0.42702151 -330.0676 0 22300 -330.0676 -330.0676 0.074082593 0.072561231 0.18194247 -0.032255923 -330.0676 0 22400 -330.0676 -330.0676 -0.01700633 -0.064147207 0.073204482 -0.060076266 -330.0676 0 22500 -330.0676 -330.0676 0.0024522276 -0.019258782 0.0055687556 0.021046709 -330.0676 0 22600 -330.0676 -330.0676 0.00019129455 -0.00033471407 6.1785705e-05 0.00084681201 -330.0676 0 22672 -330.0676 -330.0676 2.5543646e-07 -4.6159802e-07 3.5184485e-06 -2.2905411e-06 -330.0676 0 Loop time of 0.768976 on 1 procs for 981 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.053351426 -330.067598452 -330.067598452 Force two-norm initial, final = 1.95684 8.50157e-09 Force max component initial, final = 1.88204 4.36312e-09 Final line search alpha, max atom move = 1 4.36312e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63391 | 0.63391 | 0.63391 | 0.0 | 82.44 Neigh | 0.044418 | 0.044418 | 0.044418 | 0.0 | 5.78 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 3.06 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.11 Other | | 0.06609 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22672 -329.96018 -329.96018 521.067 75.831561 25.102501 1462.2669 -329.96018 0 22700 -329.97232 -329.97232 -20.318774 -39.407965 30.845313 -52.393669 -329.97232 0 22800 -329.97291 -329.97291 0.28805013 -0.20470267 -0.90854869 1.9774017 -329.97291 0 22900 -329.97292 -329.97292 -0.66145039 -0.73473874 -1.4362846 0.18667214 -329.97292 0 23000 -329.97292 -329.97292 -0.45678422 -1.1205868 0.18069292 -0.43045879 -329.97292 0 23100 -329.97292 -329.97292 -0.24881465 0.017205928 -0.64480603 -0.11884385 -329.97292 0 23200 -329.97292 -329.97292 -0.059708953 0.018069112 -0.13765766 -0.059538311 -329.97292 0 23300 -329.97292 -329.97292 -0.10815071 0.033574913 -0.073409699 -0.28461733 -329.97292 0 23400 -329.97292 -329.97292 -0.027211714 -0.02693762 -0.009638956 -0.045058565 -329.97292 0 23500 -329.97292 -329.97292 0.016040847 0.024772432 0.014196464 0.0091536459 -329.97292 0 23600 -329.97292 -329.97292 -0.00044310945 -0.0011212215 -0.00073008484 0.00052197799 -329.97292 0 23700 -329.97292 -329.97292 -1.5057501e-05 -1.8861301e-05 6.1996786e-06 -3.2510881e-05 -329.97292 0 23800 -329.97292 -329.97292 3.0386582e-08 4.3260742e-07 3.3521399e-07 -6.7666166e-07 -329.97292 0 23900 -329.97292 -329.97292 -1.9901983e-07 -2.4474581e-07 -1.9156525e-07 -1.6074843e-07 -329.97292 0 23956 -329.97292 -329.97292 -4.0408774e-10 2.2425024e-10 -7.9674718e-10 -6.3976628e-10 -329.97292 0 Loop time of 1.00864 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960175835 -329.972923504 -329.972923504 Force two-norm initial, final = 1.88166 3.32198e-12 Force max component initial, final = 1.81328 9.88392e-13 Final line search alpha, max atom move = 1 9.88392e-13 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84868 | 0.84868 | 0.84868 | 0.0 | 84.14 Neigh | 0.036275 | 0.036275 | 0.036275 | 0.0 | 3.60 Comm | 0.029978 | 0.029978 | 0.029978 | 0.0 | 2.97 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.12 Other | | 0.09218 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23956 -329.87634 -329.87634 471.13656 33.617061 33.392783 1346.3998 -329.87634 0 24000 -329.88659 -329.88659 -4.4739987 -3.5978759 -10.541733 0.71761235 -329.88659 0 24100 -329.88691 -329.88691 2.5614992 0.77537416 2.8424227 4.0667007 -329.88691 0 24200 -329.88692 -329.88692 0.70168048 0.55936277 1.3227003 0.2229784 -329.88692 0 24300 -329.88692 -329.88692 0.3594213 0.83432145 -0.34006628 0.58400875 -329.88692 0 24400 -329.88692 -329.88692 0.083977036 0.092636335 0.19611719 -0.036822422 -329.88692 0 24500 -329.88692 -329.88692 0.3477045 0.64996559 0.27805178 0.11509613 -329.88692 0 24600 -329.88692 -329.88692 0.023943505 0.075008922 0.26027364 -0.26345204 -329.88692 0 24700 -329.88692 -329.88692 -0.010538093 -0.0067760994 -0.010335294 -0.014502885 -329.88692 0 24800 -329.88692 -329.88692 9.8629941e-06 0.00026630969 -0.00018022147 -5.6499234e-05 -329.88692 0 24900 -329.88692 -329.88692 -9.3882208e-08 8.9699175e-07 -5.5517005e-07 -6.2346833e-07 -329.88692 0 25000 -329.88692 -329.88692 5.7873176e-08 6.5718116e-08 5.0306621e-08 5.7594791e-08 -329.88692 0 25062 -329.88692 -329.88692 2.2071585e-08 2.9585792e-08 8.3215573e-09 2.8307406e-08 -329.88692 0 Loop time of 0.838787 on 1 procs for 1106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876339313 -329.886918003 -329.886918003 Force two-norm initial, final = 1.7302 5.216e-11 Force max component initial, final = 1.67027 3.67225e-11 Final line search alpha, max atom move = 1 3.67225e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69977 | 0.69977 | 0.69977 | 0.0 | 83.43 Neigh | 0.0384 | 0.0384 | 0.0384 | 0.0 | 4.58 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 3.02 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.11 Other | | 0.07418 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25062 -329.80214 -329.80214 405.2644 -14.551012 28.882532 1201.4617 -329.80214 0 25100 -329.81009 -329.81009 37.976433 19.328911 54.124493 40.475894 -329.81009 0 25200 -329.81039 -329.81039 2.8526639 5.093984 4.2008044 -0.73679668 -329.81039 0 25300 -329.8104 -329.8104 0.094702527 -0.13693047 0.033505192 0.38753286 -329.8104 0 25400 -329.8104 -329.8104 1.0237084 2.0311295 1.4939935 -0.45399792 -329.8104 0 25500 -329.8104 -329.8104 0.06787435 0.027109775 0.14875997 0.027753304 -329.8104 0 25600 -329.8104 -329.8104 0.12982886 0.25371816 0.00034408077 0.13542435 -329.8104 0 25700 -329.8104 -329.8104 0.025294886 0.034210099 0.031606283 0.010068276 -329.8104 0 25800 -329.8104 -329.8104 0.0064751699 0.012170201 0.015063943 -0.0078086346 -329.8104 0 25900 -329.8104 -329.8104 4.9012525e-07 7.1688616e-05 0.00015107205 -0.00022129029 -329.8104 0 26000 -329.8104 -329.8104 -6.2739893e-06 -5.4850513e-06 -7.6416649e-06 -5.6952517e-06 -329.8104 0 26100 -329.8104 -329.8104 8.3125263e-09 7.4342363e-09 -1.3657007e-08 3.1160349e-08 -329.8104 0 26126 -329.8104 -329.8104 -1.5117872e-09 -1.1731793e-08 1.4929591e-08 -7.73316e-09 -329.8104 0 Loop time of 0.845481 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802139836 -329.810402863 -329.810402863 Force two-norm initial, final = 1.54306 7.88121e-11 Force max component initial, final = 1.49102 2.60481e-11 Final line search alpha, max atom move = 1 2.60481e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70239 | 0.70239 | 0.70239 | 0.0 | 83.08 Neigh | 0.040187 | 0.040187 | 0.040187 | 0.0 | 4.75 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 3.05 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.12 Other | | 0.07595 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26126 -329.73726 -329.73726 340.5335 -47.43453 27.040462 1041.9946 -329.73726 0 26200 -329.74329 -329.74329 10.541744 1.701977 11.055806 18.867449 -329.74329 0 26300 -329.74336 -329.74336 0.22091013 0.18549289 0.091992648 0.38524485 -329.74336 0 26400 -329.74336 -329.74336 0.79231271 0.47695105 1.7663475 0.13363954 -329.74336 0 26500 -329.74336 -329.74336 0.021353239 0.0026355371 0.23266846 -0.17124428 -329.74336 0 26600 -329.74336 -329.74336 -0.17463444 -0.12969068 -0.11697688 -0.27723576 -329.74336 0 26700 -329.74336 -329.74336 -0.026062707 -0.055991515 0.034376298 -0.056572902 -329.74336 0 26800 -329.74336 -329.74336 -0.01089915 -0.0036597071 -0.015646065 -0.013391678 -329.74336 0 26900 -329.74336 -329.74336 -0.00034951753 -0.00085869389 -0.0013979919 0.0012081332 -329.74336 0 27000 -329.74336 -329.74336 -0.0045011227 -0.0059440292 -0.0052878452 -0.0022714937 -329.74336 0 27048 -329.74336 -329.74336 -0.00023323706 0.0008899507 -0.00070529469 -0.0008843672 -329.74336 0 Loop time of 0.692323 on 1 procs for 922 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 = -329.737256022 -329.743361675 -329.743361675 Force two-norm initial, final = 1.3392 4.26393e-06 Force max component initial, final = 1.29354 1.10527e-06 Final line search alpha, max atom move = 1 1.10527e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58326 | 0.58326 | 0.58326 | 0.0 | 84.25 Neigh | 0.024869 | 0.024869 | 0.024869 | 0.0 | 3.59 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 3.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.11 Other | | 0.06237 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27048 -329.68154 -329.68154 284.80463 -57.450194 32.136546 879.72753 -329.68154 0 27100 -329.68574 -329.68574 -23.144771 -17.661725 -25.189301 -26.583288 -329.68574 0 27200 -329.68583 -329.68583 0.57791105 0.22633227 1.3143249 0.19307596 -329.68583 0 27300 -329.68584 -329.68584 -0.97207187 -0.54540302 -1.1829489 -1.1878637 -329.68584 0 27400 -329.68584 -329.68584 0.02339555 -0.005410939 -0.0046811945 0.080278784 -329.68584 0 27500 -329.68584 -329.68584 0.0063975411 0.011908937 0.014588995 -0.0073053087 -329.68584 0 27600 -329.68584 -329.68584 -0.0022204422 -0.002283769 -0.0032299085 -0.0011476491 -329.68584 0 27685 -329.68584 -329.68584 -8.6792326e-05 -3.2482347e-05 0.00020568759 -0.00043358222 -329.68584 0 Loop time of 0.492178 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.681539925 -329.685835247 -329.685835247 Force two-norm initial, final = 1.13186 7.73306e-07 Force max component initial, final = 1.0924 5.38351e-07 Final line search alpha, max atom move = 1 5.38351e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40701 | 0.40701 | 0.40701 | 0.0 | 82.70 Neigh | 0.025569 | 0.025569 | 0.025569 | 0.0 | 5.20 Comm | 0.01513 | 0.01513 | 0.01513 | 0.0 | 3.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04378 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27685 -329.63532 -329.63532 228.60238 -53.90633 34.344492 705.36899 -329.63532 0 27700 -329.63782 -329.63782 -37.623855 -78.17745 -13.557878 -21.136237 -329.63782 0 27800 -329.63813 -329.63813 6.1595536 7.8043064 3.0164287 7.6579255 -329.63813 0 27900 -329.63813 -329.63813 2.3693418 1.6163244 -0.045253307 5.5369543 -329.63813 0 28000 -329.63814 -329.63814 0.62988069 1.445067 0.54119894 -0.096623851 -329.63814 0 28100 -329.63814 -329.63814 0.16145134 -0.041337797 0.35597121 0.16972061 -329.63814 0 28200 -329.63814 -329.63814 0.034705154 0.043619212 0.067537013 -0.0070407619 -329.63814 0 28240 -329.63814 -329.63814 0.043570409 7.6370043e-05 0.053195211 0.077439645 -329.63814 0 Loop time of 0.455917 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63531517 -329.638135957 -329.638135957 Force two-norm initial, final = 0.908758 0.000124137 Force max component initial, final = 0.876098 9.61779e-05 Final line search alpha, max atom move = 1 9.61779e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37476 | 0.37476 | 0.37476 | 0.0 | 82.20 Neigh | 0.024728 | 0.024728 | 0.024728 | 0.0 | 5.42 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.06 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.04183 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28240 -329.59909 -329.59909 181.13764 -31.720499 36.05818 539.07524 -329.59909 0 28300 -329.60073 -329.60073 -1.0213564 -3.1430032 4.6404942 -4.5615603 -329.60073 0 28400 -329.60076 -329.60076 0.72000167 0.77938939 -0.014508154 1.3951238 -329.60076 0 28500 -329.60076 -329.60076 0.29749848 0.12931882 0.70186697 0.061309651 -329.60076 0 28600 -329.60076 -329.60076 0.0056322605 0.016158753 -0.0027668678 0.0035048959 -329.60076 0 28700 -329.60076 -329.60076 0.0076299829 0.017368683 0.0058697935 -0.00034852786 -329.60076 0 28800 -329.60076 -329.60076 0.0012252303 0.0030486388 0.00091173943 -0.00028468742 -329.60076 0 28900 -329.60076 -329.60076 0.0010682319 0.0023546752 0.0015042166 -0.00065419617 -329.60076 0 29000 -329.60076 -329.60076 1.4216255e-08 -2.8460248e-06 2.2545161e-07 2.6632219e-06 -329.60076 0 29100 -329.60076 -329.60076 -1.8011293e-08 -1.6374724e-08 -1.7318511e-08 -2.0340644e-08 -329.60076 0 29166 -329.60076 -329.60076 -2.975665e-09 -1.4565098e-08 2.3041864e-08 -1.740376e-08 -329.60076 0 Loop time of 0.732905 on 1 procs for 926 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 = -329.599090991 -329.600757911 -329.600757911 Force two-norm initial, final = 0.69446 4.06577e-11 Force max component initial, final = 0.66969 2.86283e-11 Final line search alpha, max atom move = 1 2.86283e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61708 | 0.61708 | 0.61708 | 0.0 | 84.20 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.33 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 3.08 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.12 Other | | 0.06778 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 29166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29166 -329.57364 -329.57364 135.58811 0.49810347 31.464477 374.80176 -329.57364 0 29200 -329.57442 -329.57442 1.4872228 1.4997107 1.4445823 1.5173754 -329.57442 0 29300 -329.57445 -329.57445 1.1650912 0.99842863 1.7807591 0.71608577 -329.57445 0 29400 -329.57445 -329.57445 0.1178466 0.24377007 0.066883562 0.042886184 -329.57445 0 29500 -329.57445 -329.57445 0.14399204 0.042467204 0.073041161 0.31646775 -329.57445 0 29600 -329.57445 -329.57445 0.25301813 0.26929792 0.065113997 0.42464246 -329.57445 0 29700 -329.57445 -329.57445 0.058893856 0.11816685 0.02524147 0.033273251 -329.57445 0 29800 -329.57445 -329.57445 0.065064986 -0.011844891 0.096221101 0.11081875 -329.57445 0 29900 -329.57445 -329.57445 0.023681705 0.019820489 0.018429401 0.032795223 -329.57445 0 30000 -329.57445 -329.57445 6.1115797e-06 -0.00029198199 -0.0014654052 0.0017757219 -329.57445 0 30097 -329.57445 -329.57445 1.055755e-06 -1.2282744e-05 3.4941966e-06 1.1955812e-05 -329.57445 0 Loop time of 0.701468 on 1 procs for 931 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 = -329.573635957 -329.574453476 -329.574453476 Force two-norm initial, final = 0.482746 3.95116e-08 Force max component initial, final = 0.465691 1.52636e-08 Final line search alpha, max atom move = 1 1.52636e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60053 | 0.60053 | 0.60053 | 0.0 | 85.61 Neigh | 0.011558 | 0.011558 | 0.011558 | 0.0 | 1.65 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.92 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.11 Other | | 0.06795 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 30097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30097 -329.55984 -329.55984 82.299358 18.909564 19.654705 208.33381 -329.55984 0 30100 -329.55988 -329.55988 112.12393 89.805171 88.91758 157.64905 -329.55988 0 30200 -329.5601 -329.5601 -0.36135464 -0.38619137 -0.18103739 -0.51683514 -329.5601 0 30300 -329.5601 -329.5601 -0.47179627 -0.61197641 -0.17751832 -0.6258941 -329.5601 0 30400 -329.5601 -329.5601 -0.6970316 -0.44001328 -1.4301577 -0.22092381 -329.5601 0 30500 -329.5601 -329.5601 -0.066950279 -0.098487675 -0.13771798 0.035354824 -329.5601 0 30600 -329.5601 -329.5601 -0.12116055 -0.26296655 -0.14852985 0.048014755 -329.5601 0 30700 -329.5601 -329.5601 -0.042527211 -0.033426678 0.0056108193 -0.099765776 -329.5601 0 30714 -329.5601 -329.5601 -0.024874366 0.011266286 -0.047247099 -0.038642285 -329.5601 0 Loop time of 0.471652 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 = -329.559843589 -329.560104639 -329.560104639 Force two-norm initial, final = 0.269883 9.22873e-05 Force max component initial, final = 0.258887 5.87157e-05 Final line search alpha, max atom move = 1 5.87157e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39614 | 0.39614 | 0.39614 | 0.0 | 83.99 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 3.73 Comm | 0.014228 | 0.014228 | 0.014228 | 0.0 | 3.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.04302 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 30714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30714 -329.55827 -329.55827 11.518702 4.6294408 1.6530444 28.273622 -329.55827 0 30800 -329.55829 -329.55829 -1.1494007 -1.5484615 -2.0546273 0.15488671 -329.55829 0 30900 -329.55829 -329.55829 -0.5323703 -1.178644 -0.50753691 0.08907001 -329.55829 0 31000 -329.55829 -329.55829 -0.2387613 -0.0026190534 -0.44093931 -0.27272555 -329.55829 0 31100 -329.55829 -329.55829 0.012758902 0.84243752 -0.4644069 -0.33975392 -329.55829 0 31200 -329.55829 -329.55829 -0.25613347 -0.52144189 -0.1341624 -0.11279612 -329.55829 0 31300 -329.55829 -329.55829 -0.026525133 -0.023929789 -0.020472775 -0.035172835 -329.55829 0 31400 -329.55829 -329.55829 -0.031374378 -0.059191743 0.0068925817 -0.041823972 -329.55829 0 31405 -329.55829 -329.55829 0.035027331 0.058147732 0.033228721 0.013705539 -329.55829 0 Loop time of 0.511032 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.55827369 -329.558293319 -329.558293319 Force two-norm initial, final = 0.0404652 9.20427e-05 Force max component initial, final = 0.0351369 7.22633e-05 Final line search alpha, max atom move = 1 7.22633e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44205 | 0.44205 | 0.44205 | 0.0 | 86.50 Neigh | 0.0052316 | 0.0052316 | 0.0052316 | 0.0 | 1.02 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 2.89 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.04817 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31405 -329.56895 -329.56895 -60.908433 -16.638053 -17.446761 -148.64049 -329.56895 0 31500 -329.5691 -329.5691 -0.89560091 -1.1187643 -3.1913572 1.6233188 -329.5691 0 31600 -329.5691 -329.5691 -0.61721489 -0.95003451 -0.052986474 -0.84862369 -329.5691 0 31700 -329.5691 -329.5691 -0.069388528 -0.031450291 -0.023442527 -0.15327276 -329.5691 0 31800 -329.5691 -329.5691 -0.012902517 0.003327581 -0.0023236667 -0.039711465 -329.5691 0 31900 -329.5691 -329.5691 -0.0078214544 -0.011591795 -0.0010180351 -0.010854533 -329.5691 0 32000 -329.5691 -329.5691 -0.006130143 -0.013540076 -0.0028577285 -0.0019926246 -329.5691 0 32100 -329.5691 -329.5691 -0.00012218572 0.00020566159 -0.0002874043 -0.00028481446 -329.5691 0 32200 -329.5691 -329.5691 -1.8479414e-06 -9.4052839e-08 -3.8689738e-06 -1.5807976e-06 -329.5691 0 32300 -329.5691 -329.5691 6.7983431e-09 2.4104201e-08 4.2514085e-08 -4.6223257e-08 -329.5691 0 32302 -329.5691 -329.5691 -2.9824016e-09 -6.8973286e-09 -2.7891771e-09 7.3930107e-10 -329.5691 0 Loop time of 0.654086 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.568954837 -329.56910245 -329.56910245 Force two-norm initial, final = 0.193713 1.33516e-11 Force max component initial, final = 0.184724 8.57126e-12 Final line search alpha, max atom move = 1 8.57126e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56585 | 0.56585 | 0.56585 | 0.0 | 86.51 Neigh | 0.0066082 | 0.0066082 | 0.0066082 | 0.0 | 1.01 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 2.91 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.13 Other | | 0.06155 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 32302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32302 -329.59151 -329.59151 -117.83469 -10.577851 -32.824122 -310.1021 -329.59151 0 32400 -329.59212 -329.59212 0.028968167 0.64863624 -0.2331229 -0.32860884 -329.59212 0 32500 -329.59212 -329.59212 1.0216998 0.93965657 2.3527688 -0.22732584 -329.59212 0 32600 -329.59212 -329.59212 0.024076985 0.020254692 0.053032566 -0.0010563041 -329.59212 0 32700 -329.59212 -329.59212 0.056746834 0.0036967907 0.14477356 0.021770148 -329.59212 0 32800 -329.59212 -329.59212 0.00036399986 -0.00031867126 0.00058524316 0.00082542768 -329.59212 0 32882 -329.59212 -329.59212 0.0017371093 0.0017780878 0.0029136633 0.00051957667 -329.59212 0 Loop time of 0.4434 on 1 procs for 580 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 = -329.591513501 -329.592116169 -329.592116169 Force two-norm initial, final = 0.400567 4.33415e-06 Force max component initial, final = 0.38536 3.62045e-06 Final line search alpha, max atom move = 1 3.62045e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36916 | 0.36916 | 0.36916 | 0.0 | 83.26 Neigh | 0.018922 | 0.018922 | 0.018922 | 0.0 | 4.27 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.08 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.13 Other | | 0.041 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 32882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32882 -329.62521 -329.62521 -160.32919 18.022013 -40.189918 -458.81965 -329.62521 0 32900 -329.62644 -329.62644 -4.1422123 -1.114741 -9.3270251 -1.9848708 -329.62644 0 33000 -329.62654 -329.62654 0.13792458 2.8016745 1.7850265 -4.1729273 -329.62654 0 33100 -329.62655 -329.62655 -0.27009522 -0.30471384 -0.19884264 -0.30672919 -329.62655 0 33200 -329.62655 -329.62655 -0.27906882 -0.20546749 0.025284795 -0.65702376 -329.62655 0 33300 -329.62655 -329.62655 -0.035195052 0.0033612574 -0.10606639 -0.0028800235 -329.62655 0 33400 -329.62655 -329.62655 -0.021207195 -0.052593085 -0.010165937 -0.00086256333 -329.62655 0 33500 -329.62655 -329.62655 -0.024302285 0.010408804 -0.033620474 -0.049695184 -329.62655 0 33600 -329.62655 -329.62655 -0.0018139616 -0.002207434 -0.003059447 -0.00017500364 -329.62655 0 33700 -329.62655 -329.62655 -0.00044268923 -3.1084745e-05 -0.0013124339 1.5450995e-05 -329.62655 0 33800 -329.62655 -329.62655 -0.00053466471 -0.00072945661 -0.00022200682 -0.00065253071 -329.62655 0 33900 -329.62655 -329.62655 -0.00020621319 -3.1984489e-05 -0.00056343416 -2.3220916e-05 -329.62655 0 33963 -329.62655 -329.62655 4.373801e-08 2.5599738e-07 -2.802428e-07 1.5545945e-07 -329.62655 0 Loop time of 0.808114 on 1 procs for 1081 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 = -329.625209701 -329.626546712 -329.626546712 Force two-norm initial, final = 0.59161 2.43143e-08 Force max component initial, final = 0.570107 5.69518e-09 Final line search alpha, max atom move = 1 5.69518e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68705 | 0.68705 | 0.68705 | 0.0 | 85.02 Neigh | 0.021376 | 0.021376 | 0.021376 | 0.0 | 2.65 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 2.96 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.12 Other | | 0.07464 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33963 -329.66937 -329.66937 -198.9635 42.85665 -39.239135 -600.50802 -329.66937 0 34000 -329.67161 -329.67161 19.171646 -21.705254 54.66414 24.556053 -329.67161 0 34100 -329.67171 -329.67171 -0.56416861 0.37247695 -1.8323375 -0.23264527 -329.67171 0 34200 -329.67171 -329.67171 -0.54955404 -0.19529747 -1.6511896 0.19782492 -329.67171 0 34300 -329.67171 -329.67171 -0.70049719 -1.5015584 -1.1594101 0.55947694 -329.67171 0 34400 -329.67171 -329.67171 0.0038649175 0.022437879 -0.065963632 0.055120506 -329.67171 0 34500 -329.67171 -329.67171 0.0068418038 0.019300949 -0.0013413399 0.0025658022 -329.67171 0 34600 -329.67171 -329.67171 7.5400778e-05 0.0004873012 0.00010271915 -0.00036381801 -329.67171 0 34700 -329.67171 -329.67171 2.0809771e-07 -7.3029868e-06 -7.1533789e-06 1.5080659e-05 -329.67171 0 34800 -329.67171 -329.67171 4.49858e-08 2.7750382e-08 5.8093468e-09 1.0139767e-07 -329.67171 0 34819 -329.67171 -329.67171 -4.616723e-09 -5.9357656e-09 -7.2702404e-09 -6.4416306e-10 -329.67171 0 Loop time of 0.666074 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.66937042 -329.671708834 -329.671708834 Force two-norm initial, final = 0.774166 1.47728e-11 Force max component initial, final = 0.746047 9.03094e-12 Final line search alpha, max atom move = 1 9.03094e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56104 | 0.56104 | 0.56104 | 0.0 | 84.23 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.39 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 3.00 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.06148 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 34819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34819 -329.7237 -329.7237 -241.87004 50.877269 -33.722876 -742.76451 -329.7237 0 34900 -329.72732 -329.72732 1.5981626 -0.1361548 2.7683353 2.1623074 -329.72732 0 35000 -329.72734 -329.72734 0.59295271 1.6348459 0.064816352 0.07919588 -329.72734 0 35100 -329.72734 -329.72734 0.58157097 -0.21254037 0.8109768 1.1462765 -329.72734 0 35200 -329.72734 -329.72734 -0.020361365 0.27160021 0.43292714 -0.76561145 -329.72734 0 35300 -329.72734 -329.72734 0.0538202 0.034331199 0.05964254 0.067486861 -329.72734 0 35400 -329.72734 -329.72734 0.00023383278 0.0003978252 0.00039396647 -9.0293321e-05 -329.72734 0 35500 -329.72734 -329.72734 2.512928e-05 2.3168608e-05 2.1873322e-05 3.034591e-05 -329.72734 0 35600 -329.72734 -329.72734 -3.3007864e-09 -1.5950936e-07 1.7167494e-07 -2.2067946e-08 -329.72734 0 35606 -329.72734 -329.72734 1.3054781e-08 -1.8445742e-08 7.44066e-08 -1.6796515e-08 -329.72734 0 Loop time of 0.621405 on 1 procs for 787 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 = -329.723696609 -329.727338105 -329.727338105 Force two-norm initial, final = 0.955965 1.80952e-10 Force max component initial, final = 0.922602 9.2404e-11 Final line search alpha, max atom move = 1 9.2404e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51751 | 0.51751 | 0.51751 | 0.0 | 83.28 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 4.25 Comm | 0.018957 | 0.018957 | 0.018957 | 0.0 | 3.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.13 Other | | 0.05762 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35606 -329.7883 -329.7883 -291.47399 40.955844 -29.381211 -885.99661 -329.7883 0 35700 -329.79352 -329.79352 -1.4300599 -13.343463 19.597561 -10.544278 -329.79352 0 35800 -329.79354 -329.79354 -0.69726261 -0.055624445 -1.2839695 -0.75219391 -329.79354 0 35900 -329.79354 -329.79354 -0.43235977 0.18671615 -0.48011147 -1.003684 -329.79354 0 36000 -329.79354 -329.79354 0.13027528 0.037643627 0.377075 -0.023892784 -329.79354 0 36100 -329.79354 -329.79354 0.32137721 0.54551186 0.21727077 0.201349 -329.79354 0 36200 -329.79354 -329.79354 -0.017183974 0.087760718 -0.059186427 -0.080126212 -329.79354 0 36300 -329.79354 -329.79354 0.23276636 0.65345408 0.067634219 -0.022789232 -329.79354 0 36400 -329.79354 -329.79354 -0.025726285 -0.055619478 -0.02301543 0.0014560521 -329.79354 0 36500 -329.79354 -329.79354 -0.0011532561 -0.0058662437 -0.00015978678 0.0025662623 -329.79354 0 36600 -329.79354 -329.79354 0.00010109721 0.00029752786 0.00027977036 -0.00027400659 -329.79354 0 36700 -329.79354 -329.79354 -3.2417043e-08 -1.0736737e-06 -1.6262029e-06 2.6026255e-06 -329.79354 0 36800 -329.79354 -329.79354 2.6693341e-09 4.5934497e-08 -1.7788371e-08 -2.0138123e-08 -329.79354 0 36814 -329.79354 -329.79354 -1.1838024e-09 -2.234781e-09 -1.9478868e-10 -1.1218374e-09 -329.79354 0 Loop time of 0.928706 on 1 procs for 1208 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788300509 -329.793543099 -329.793543099 Force two-norm initial, final = 1.1378 1.02583e-11 Force max component initial, final = 1.10025 2.77404e-12 Final line search alpha, max atom move = 1 2.77404e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78011 | 0.78011 | 0.78011 | 0.0 | 84.00 Neigh | 0.033506 | 0.033506 | 0.033506 | 0.0 | 3.61 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 3.01 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.12 Other | | 0.0858 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36814 -329.86358 -329.86358 -343.56454 15.543965 -27.627218 -1018.6104 -329.86358 0 36900 -329.87068 -329.87068 12.275132 3.0043133 12.983308 20.837776 -329.87068 0 37000 -329.87071 -329.87071 -0.59091194 -0.26728215 -0.41615053 -1.0893031 -329.87071 0 37100 -329.87071 -329.87071 -0.87325833 -0.062078507 -0.83580923 -1.7218872 -329.87071 0 37200 -329.87071 -329.87071 -0.18045448 -0.38472532 0.30879285 -0.46543095 -329.87071 0 37300 -329.87071 -329.87071 -0.082566592 0.022927496 0.01190401 -0.28253128 -329.87071 0 37400 -329.87071 -329.87071 0.017528205 0.022364371 0.012102218 0.018118027 -329.87071 0 37500 -329.87071 -329.87071 -0.0004637757 0.0049171889 -0.0062589125 -4.9603539e-05 -329.87071 0 37600 -329.87071 -329.87071 -1.532155e-07 -2.1045737e-07 1.7089811e-07 -4.2008722e-07 -329.87071 0 37688 -329.87071 -329.87071 3.6278824e-08 -5.4646769e-08 1.899263e-07 -2.6443059e-08 -329.87071 0 Loop time of 0.690492 on 1 procs for 874 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 = -329.863582485 -329.8707098 -329.8707098 Force two-norm initial, final = 1.3066 3.73322e-10 Force max component initial, final = 1.26459 2.35717e-10 Final line search alpha, max atom move = 1 2.35717e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57921 | 0.57921 | 0.57921 | 0.0 | 83.88 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 3.55 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 3.05 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.12 Other | | 0.06468 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37688 -329.95 -329.95 -390.04988 -19.10514 -26.432766 -1124.6117 -329.95 0 37700 -329.95802 -329.95802 123.26237 24.285144 232.57187 112.93008 -329.95802 0 37800 -329.959 -329.959 12.036902 5.059999 26.901489 4.1492166 -329.959 0 37900 -329.95905 -329.95905 0.22105599 0.34801675 0.86290212 -0.54775092 -329.95905 0 38000 -329.95905 -329.95905 0.26648209 0.6082815 -0.0032905085 0.19445527 -329.95905 0 38100 -329.95905 -329.95905 0.16522569 0.1274658 0.39617468 -0.027963416 -329.95905 0 38194 -329.95905 -329.95905 0.016754149 0.016313583 0.014420969 0.019527896 -329.95905 0 Loop time of 0.400895 on 1 procs for 506 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949996236 -329.959049293 -329.959049293 Force two-norm initial, final = 1.44369 3.64994e-05 Force max component initial, final = 1.39573 2.42396e-05 Final line search alpha, max atom move = 1 2.42396e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31397 | 0.31397 | 0.31397 | 0.0 | 78.32 Neigh | 0.03859 | 0.03859 | 0.03859 | 0.0 | 9.63 Comm | 0.013374 | 0.013374 | 0.013374 | 0.0 | 3.34 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.11 Other | | 0.03442 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38194 -330.04689 -330.04689 -426.44432 -57.209412 -25.521592 -1196.602 -330.04689 0 38200 -330.0552 -330.0552 239.54891 151.05228 175.54063 392.05383 -330.0552 0 38300 -330.05755 -330.05755 -3.2707366 -1.4029465 -2.0523622 -6.3569011 -330.05755 0 38400 -330.0576 -330.0576 0.22480612 0.33983373 0.36620353 -0.031618889 -330.0576 0 38500 -330.0576 -330.0576 0.90349869 0.511739 2.0641573 0.13459973 -330.0576 0 38600 -330.0576 -330.0576 -0.30073697 0.11944653 -0.49059404 -0.53106339 -330.0576 0 38700 -330.0576 -330.0576 -0.1099753 -0.29253115 0.0039926259 -0.041387358 -330.0576 0 38800 -330.0576 -330.0576 -0.071485225 0.023957599 -0.15706595 -0.081347322 -330.0576 0 38900 -330.0576 -330.0576 0.0097142335 0.0084824694 0.013161829 0.0074984019 -330.0576 0 39000 -330.0576 -330.0576 -0.00072515119 -0.00074581374 -0.0048303199 0.0034006801 -330.0576 0 39100 -330.0576 -330.0576 0.00093212268 0.00083870709 0.0009826105 0.00097505044 -330.0576 0 39200 -330.0576 -330.0576 -6.4556048e-05 -0.00021960947 0.00021911025 -0.00019316892 -330.0576 0 39300 -330.0576 -330.0576 -1.0989481e-06 -3.0247116e-06 6.5467006e-07 -9.2680285e-07 -330.0576 0 39400 -330.0576 -330.0576 9.0280657e-09 3.7117161e-08 2.838318e-10 -1.0316796e-08 -330.0576 0 39435 -330.0576 -330.0576 -2.0099957e-09 -3.4216707e-09 -3.0311855e-10 -2.305198e-09 -330.0576 0 Loop time of 0.967988 on 1 procs for 1241 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.046890953 -330.057600486 -330.057600486 Force two-norm initial, final = 1.53949 7.15775e-12 Force max component initial, final = 1.48453 4.24261e-12 Final line search alpha, max atom move = 1 4.24261e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80505 | 0.80505 | 0.80505 | 0.0 | 83.17 Neigh | 0.041443 | 0.041443 | 0.041443 | 0.0 | 4.28 Comm | 0.029939 | 0.029939 | 0.029939 | 0.0 | 3.09 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.03 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.12 Other | | 0.09015 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39435 -330.15138 -330.15138 -433.39008 -77.664985 -6.0046894 -1216.5006 -330.15138 0 39500 -330.16295 -330.16295 36.253673 8.6981107 48.850342 51.212566 -330.16295 0 39600 -330.16307 -330.16307 -0.30251884 -2.1850105 -1.2895486 2.5670026 -330.16307 0 39700 -330.16308 -330.16308 0.060950005 0.26311243 -0.29499831 0.21473589 -330.16308 0 39800 -330.16308 -330.16308 0.080811799 0.072880558 0.095494926 0.074059913 -330.16308 0 39900 -330.16308 -330.16308 5.011693e-06 4.3375719e-05 -3.7905017e-05 9.564377e-06 -330.16308 0 40000 -330.16308 -330.16308 1.3662592e-07 -4.1377138e-07 6.9148077e-07 1.3216837e-07 -330.16308 0 40063 -330.16308 -330.16308 -3.5611127e-08 -8.227238e-08 4.9885819e-09 -2.9549582e-08 -330.16308 0 Loop time of 0.473444 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151381162 -330.163075715 -330.163075715 Force two-norm initial, final = 1.56871 1.08851e-10 Force max component initial, final = 1.50864 1.01971e-10 Final line search alpha, max atom move = 1 1.01971e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38402 | 0.38402 | 0.38402 | 0.0 | 81.11 Neigh | 0.032298 | 0.032298 | 0.032298 | 0.0 | 6.82 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 3.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.04155 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 89 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 : 40063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40063 -330.25766 -330.25766 -413.67901 -92.227172 30.92254 -1179.7324 -330.25766 0 40100 -330.26903 -330.26903 -6.6909417 -7.5043467 9.132957 -21.701435 -330.26903 0 40200 -330.26952 -330.26952 -2.2166429 1.1450951 0.26929877 -8.0643228 -330.26952 0 40300 -330.26953 -330.26953 2.4225707 0.47961676 4.8750111 1.9130844 -330.26953 0 40400 -330.26953 -330.26953 1.0314043 1.028501 1.6690706 0.39664136 -330.26953 0 40500 -330.26953 -330.26953 0.00090973513 0.012090566 -0.010549772 0.001188411 -330.26953 0 40600 -330.26953 -330.26953 -0.0033429541 -0.0040049784 -0.0024837807 -0.0035401032 -330.26953 0 40700 -330.26953 -330.26953 -3.0953474e-06 -6.0364672e-06 -3.0913803e-06 -1.5819474e-07 -330.26953 0 40800 -330.26953 -330.26953 2.610513e-08 -1.882624e-06 -2.7376553e-06 4.6985947e-06 -330.26953 0 40900 -330.26953 -330.26953 1.5321973e-08 1.4837658e-08 1.5083981e-08 1.6044282e-08 -330.26953 0 Loop time of 0.623359 on 1 procs for 837 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 = -330.257656607 -330.269527992 -330.269527992 Force two-norm initial, final = 1.52574 3.5537e-11 Force max component initial, final = 1.46251 1.98957e-11 Final line search alpha, max atom move = 1 1.98957e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51905 | 0.51905 | 0.51905 | 0.0 | 83.27 Neigh | 0.028491 | 0.028491 | 0.028491 | 0.0 | 4.57 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.03 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05611 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 81 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 : 40900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40900 -330.35823 -330.35823 -382.98534 -127.72783 68.484515 -1089.7127 -330.35823 0 41000 -330.36906 -330.36906 -20.244995 1.1007178 -39.514868 -22.320834 -330.36906 0 41100 -330.36917 -330.36917 0.83412027 1.5321886 1.6253612 -0.65518899 -330.36917 0 41200 -330.36917 -330.36917 0.12834773 0.14188288 -0.18058885 0.42374915 -330.36917 0 41300 -330.36917 -330.36917 0.13789619 0.24406847 -0.25430515 0.42392524 -330.36917 0 41400 -330.36917 -330.36917 0.026545107 -0.052552459 0.057923223 0.074264556 -330.36917 0 41500 -330.36917 -330.36917 0.00079203739 0.0016002528 -0.00072819115 0.0015040506 -330.36917 0 41588 -330.36917 -330.36917 0.0026333825 -0.00024622281 0.0081350259 1.134437e-05 -330.36917 0 Loop time of 0.560617 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 = -330.358225943 -330.369171937 -330.369171937 Force two-norm initial, final = 1.41822 1.0345e-05 Force max component initial, final = 1.35046 1.00772e-05 Final line search alpha, max atom move = 1 1.00772e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4545 | 0.4545 | 0.4545 | 0.0 | 81.07 Neigh | 0.035604 | 0.035604 | 0.035604 | 0.0 | 6.35 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.12 Other | | 0.05187 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41588 -330.4449 -330.4449 -322.90089 -168.46893 110.54003 -910.77375 -330.4449 0 41600 -330.45239 -330.45239 -111.52386 -38.359878 -152.52966 -143.68203 -330.45239 0 41700 -330.45346 -330.45346 9.1137776 6.9103949 -3.7646287 24.195567 -330.45346 0 41800 -330.4535 -330.4535 -0.31842655 4.1744685 2.4118858 -7.541634 -330.4535 0 41900 -330.4535 -330.4535 -0.028721897 -2.7089654 0.88029897 1.7425008 -330.4535 0 42000 -330.4535 -330.4535 0.077596558 0.17921428 0.03195311 0.02162228 -330.4535 0 42100 -330.4535 -330.4535 -0.011775286 -0.0038568503 -0.00052227086 -0.030946737 -330.4535 0 42200 -330.4535 -330.4535 0.042326277 0.026427471 0.047574981 0.052976378 -330.4535 0 42300 -330.4535 -330.4535 -0.0012330691 -0.0019456736 -0.0015196941 -0.00023383947 -330.4535 0 42400 -330.4535 -330.4535 -1.1011158e-08 -5.1890983e-08 2.3597864e-08 -4.7403553e-09 -330.4535 0 42500 -330.4535 -330.4535 5.5105607e-09 -2.8557204e-08 2.8950418e-08 1.6138468e-08 -330.4535 0 42507 -330.4535 -330.4535 2.2517378e-10 2.5515286e-08 1.4599453e-08 -3.9439218e-08 -330.4535 0 Loop time of 0.693875 on 1 procs for 919 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 = -330.444902465 -330.453499661 -330.453499661 Force two-norm initial, final = 1.20405 6.74291e-11 Force max component initial, final = 1.12836 4.88769e-11 Final line search alpha, max atom move = 1 4.88769e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56841 | 0.56841 | 0.56841 | 0.0 | 81.92 Neigh | 0.0403 | 0.0403 | 0.0403 | 0.0 | 5.81 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.14 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.12 Other | | 0.06232 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42507 -330.50978 -330.50978 -224.12803 -193.931 151.19976 -629.65284 -330.50978 0 42600 -330.51456 -330.51456 20.151127 43.764295 19.823656 -3.1345688 -330.51456 0 42700 -330.51467 -330.51467 -1.0833943 0.69009198 -12.239769 8.2994941 -330.51467 0 42800 -330.51468 -330.51468 -1.7766331 -1.9853388 -0.72592006 -2.6186403 -330.51468 0 42900 -330.51468 -330.51468 0.047354906 0.053516802 0.10028488 -0.01173696 -330.51468 0 43000 -330.51468 -330.51468 0.081847663 0.036408191 0.036497819 0.17263698 -330.51468 0 43100 -330.51468 -330.51468 0.01929616 0.025824419 -0.014630437 0.046694498 -330.51468 0 43200 -330.51468 -330.51468 0.0067609001 -0.0043321082 0.01813383 0.0064809785 -330.51468 0 43298 -330.51468 -330.51468 0.00010562701 -1.2191018e-05 -4.5756621e-05 0.00037482867 -330.51468 0 Loop time of 0.646878 on 1 procs for 791 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 = -330.509782077 -330.514675457 -330.514675457 Force two-norm initial, final = 0.87133 7.02791e-07 Force max component initial, final = 0.779878 4.64377e-07 Final line search alpha, max atom move = 1 4.64377e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50277 | 0.50277 | 0.50277 | 0.0 | 77.72 Neigh | 0.065295 | 0.065295 | 0.065295 | 0.0 | 10.09 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 3.31 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05664 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43298 -330.54786 -330.54786 -98.934814 -191.28145 186.72055 -292.24354 -330.54786 0 43300 -330.54798 -330.54798 -30.195684 -49.332511 -44.97284 3.7182996 -330.54798 0 43400 -330.54911 -330.54911 -6.8065186 -0.69812814 -11.112975 -8.6084528 -330.54911 0 43500 -330.54914 -330.54914 0.043162183 0.83398964 -0.65272774 -0.051775351 -330.54914 0 43600 -330.54914 -330.54914 0.21015693 0.47966578 -0.032196376 0.18300139 -330.54914 0 43700 -330.54914 -330.54914 0.047906943 -0.0086442725 -0.011664235 0.16402934 -330.54914 0 43800 -330.54914 -330.54914 -0.0075097797 0.026325129 -0.06271753 0.013863062 -330.54914 0 43900 -330.54914 -330.54914 -0.0021242586 -0.0013607657 -0.0029454293 -0.0020665807 -330.54914 0 44000 -330.54914 -330.54914 -0.0024062511 -0.0018264249 -0.0026088803 -0.0027834479 -330.54914 0 44046 -330.54914 -330.54914 0.0015293424 0.0015676832 0.0015047142 0.0015156298 -330.54914 0 Loop time of 0.561438 on 1 procs for 748 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 = -330.547855553 -330.549142833 -330.549142833 Force two-norm initial, final = 0.504637 3.28741e-06 Force max component initial, final = 0.361896 1.94147e-06 Final line search alpha, max atom move = 1 1.94147e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45464 | 0.45464 | 0.45464 | 0.0 | 80.98 Neigh | 0.039267 | 0.039267 | 0.039267 | 0.0 | 6.99 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 3.17 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.04892 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44046 -330.5593 -330.5593 -19.763138 -204.48837 212.1152 -66.916245 -330.5593 0 44100 -330.55946 -330.55946 1.1339502 1.0497414 0.87294505 1.479164 -330.55946 0 44200 -330.55946 -330.55946 -0.11616208 -0.73663597 -0.11462306 0.50277279 -330.55946 0 44300 -330.55946 -330.55946 0.0068340995 0.1242526 -0.046727007 -0.057023292 -330.55946 0 44400 -330.55946 -330.55946 -0.0013630285 -0.0010369862 -0.001554265 -0.0014978341 -330.55946 0 44459 -330.55946 -330.55946 0.019869873 0.0098440667 0.021084582 0.028680969 -330.55946 0 Loop time of 0.292559 on 1 procs for 413 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 = -330.559303871 -330.559464378 -330.559464378 Force two-norm initial, final = 0.375462 4.86208e-05 Force max component initial, final = 0.262645 3.55147e-05 Final line search alpha, max atom move = 1 3.55147e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2512 | 0.2512 | 0.2512 | 0.0 | 85.86 Neigh | 0.0058951 | 0.0058951 | 0.0058951 | 0.0 | 2.02 Comm | 0.0084531 | 0.0084531 | 0.0084531 | 0.0 | 2.89 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.13 Other | | 0.02656 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44459 -330.55601 -330.55601 6.6590623 1.2700064 -3.7258497 22.43303 -330.55601 0 44500 -330.55602 -330.55602 0.38358478 2.0060839 -0.26284567 -0.5924839 -330.55602 0 44600 -330.55602 -330.55602 -0.096222378 -0.10540072 -0.060195297 -0.12307112 -330.55602 0 44700 -330.55602 -330.55602 -0.0084923939 -0.02022771 0.0039382808 -0.009187752 -330.55602 0 44800 -330.55602 -330.55602 -0.0014462456 -0.0052542772 0.0028224292 -0.0019068887 -330.55602 0 44836 -330.55602 -330.55602 -1.6729896e-06 0.00010665373 -0.00010508914 -6.5835634e-06 -330.55602 0 Loop time of 0.27272 on 1 procs for 377 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 = -330.556011527 -330.55601863 -330.55601863 Force two-norm initial, final = 0.029658 3.44988e-07 Force max component initial, final = 0.0277765 1.32059e-07 Final line search alpha, max atom move = 1 1.32059e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23494 | 0.23494 | 0.23494 | 0.0 | 86.15 Neigh | 0.0029192 | 0.0029192 | 0.0029192 | 0.0 | 1.07 Comm | 0.0083761 | 0.0083761 | 0.0083761 | 0.0 | 3.07 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.12 Other | | 0.02608 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 44836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44836 -330.54538 -330.54538 19.636639 -228.5362 220.14125 67.304868 -330.54538 0 44900 -330.54554 -330.54554 -0.15867326 0.83088515 0.39768378 -1.7045887 -330.54554 0 45000 -330.54554 -330.54554 0.033242189 0.34265985 0.25385141 -0.49678469 -330.54554 0 45100 -330.54554 -330.54554 0.57069548 0.85733573 -0.084634492 0.9393852 -330.54554 0 45200 -330.54554 -330.54554 0.03545246 0.055713626 0.006473294 0.044170461 -330.54554 0 45298 -330.54554 -330.54554 0.00052400169 0.0042057554 -0.0039888697 0.0013551194 -330.54554 0 Loop time of 0.341002 on 1 procs for 462 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 = -330.545382913 -330.545543321 -330.545543321 Force two-norm initial, final = 0.40278 7.49014e-06 Force max component initial, final = 0.282974 5.20942e-06 Final line search alpha, max atom move = 1 5.20942e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29478 | 0.29478 | 0.29478 | 0.0 | 86.45 Neigh | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 1.03 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 2.96 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.13 Other | | 0.03212 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45298 -330.51987 -330.51987 52.236315 -235.64841 220.14973 172.20763 -330.51987 0 45300 -330.51998 -330.51998 -11.35462 9.3128067 -7.5292328 -35.847433 -330.51998 0 45400 -330.52033 -330.52033 -1.5428869 2.609127 -1.6365648 -5.6012228 -330.52033 0 45500 -330.52033 -330.52033 0.69433849 3.0945198 1.0792922 -2.0907966 -330.52033 0 45600 -330.52033 -330.52033 0.027596523 0.007447669 0.16793788 -0.092595979 -330.52033 0 45700 -330.52033 -330.52033 0.065917955 0.077880805 0.053303856 0.066569203 -330.52033 0 45800 -330.52033 -330.52033 6.1419554e-05 -0.00013953364 -6.6154121e-05 0.00038994643 -330.52033 0 45900 -330.52033 -330.52033 6.9665136e-07 -3.5698437e-06 7.2379672e-06 -1.5781695e-06 -330.52033 0 46000 -330.52033 -330.52033 -9.0834569e-09 1.5708082e-07 -6.0359123e-08 -1.2397207e-07 -330.52033 0 46040 -330.52033 -330.52033 -4.3461303e-08 -3.8934789e-08 -1.5494749e-08 -7.5954371e-08 -330.52033 0 Loop time of 0.569582 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51986808 -330.520334293 -330.520334293 Force two-norm initial, final = 0.45817 1.28294e-10 Force max component initial, final = 0.291786 9.40393e-11 Final line search alpha, max atom move = 1 9.40393e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48486 | 0.48486 | 0.48486 | 0.0 | 85.13 Neigh | 0.013194 | 0.013194 | 0.013194 | 0.0 | 2.32 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.05371 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 46040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46040 -330.48534 -330.48534 81.082374 -224.29237 213.39666 254.14283 -330.48534 0 46100 -330.48614 -330.48614 -1.1631897 -1.4049375 -2.5083188 0.42368719 -330.48614 0 46200 -330.48615 -330.48615 -0.1160708 0.21290773 0.40773181 -0.96885193 -330.48615 0 46300 -330.48615 -330.48615 0.12942137 0.57578587 0.14376932 -0.33129107 -330.48615 0 46400 -330.48615 -330.48615 -0.04320046 -0.0029511189 -0.1075815 -0.019068761 -330.48615 0 46500 -330.48615 -330.48615 -0.00078823302 -0.0037831063 -0.021009997 0.022428404 -330.48615 0 46579 -330.48615 -330.48615 -0.0011109045 -0.011377121 0.00096906052 0.0070753468 -330.48615 0 Loop time of 0.405526 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 = -330.485337091 -330.486148851 -330.486148851 Force two-norm initial, final = 0.5064 2.21015e-05 Force max component initial, final = 0.314699 1.40932e-05 Final line search alpha, max atom move = 1 1.40932e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3353 | 0.3353 | 0.3353 | 0.0 | 82.68 Neigh | 0.02092 | 0.02092 | 0.02092 | 0.0 | 5.16 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 3.09 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.03617 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 46579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46579 -330.44753 -330.44753 95.592706 -192.54161 192.79546 286.52427 -330.44753 0 46600 -330.44838 -330.44838 0.70049551 -7.4214503 14.590775 -5.067838 -330.44838 0 46700 -330.44845 -330.44845 -0.88609102 -0.28405924 0.81764921 -3.191863 -330.44845 0 46800 -330.44845 -330.44845 0.33856517 0.12033925 0.54591382 0.34944244 -330.44845 0 46900 -330.44845 -330.44845 0.18197308 0.42601795 0.085696305 0.03420497 -330.44845 0 47000 -330.44845 -330.44845 -0.0051546714 0.0720836 -0.10387908 0.016331463 -330.44845 0 47100 -330.44845 -330.44845 0.0054272646 0.019708473 0.019139874 -0.022566554 -330.44845 0 47200 -330.44845 -330.44845 0.0024344233 -0.0039941977 0.0085367493 0.0027607182 -330.44845 0 47300 -330.44845 -330.44845 -1.4700859e-05 -4.4796019e-05 -2.5779175e-05 2.6472617e-05 -330.44845 0 47323 -330.44845 -330.44845 3.0001907e-05 -0.00017715485 3.7386661e-06 0.0002634219 -330.44845 0 Loop time of 0.570492 on 1 procs for 744 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447526998 -330.4484545 -330.4484545 Force two-norm initial, final = 0.502732 7.16704e-07 Force max component initial, final = 0.354815 3.26164e-07 Final line search alpha, max atom move = 1 3.26164e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47597 | 0.47597 | 0.47597 | 0.0 | 83.43 Neigh | 0.023924 | 0.023924 | 0.023924 | 0.0 | 4.19 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 3.06 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.12 Other | | 0.0523 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47323 -330.41134 -330.41134 97.168844 -136.99178 158.66983 269.82848 -330.41134 0 47400 -330.41213 -330.41213 -5.400994 -4.1493201 -6.5773993 -5.4762625 -330.41213 0 47500 -330.41214 -330.41214 -0.033301047 0.05738124 0.054607135 -0.21189152 -330.41214 0 47600 -330.41214 -330.41214 0.011803743 -0.0070746512 0.065151975 -0.022666096 -330.41214 0 47700 -330.41214 -330.41214 0.20121068 0.39858661 0.087696997 0.11734843 -330.41214 0 47800 -330.41214 -330.41214 -0.040594903 -0.07113055 -0.01526064 -0.035393518 -330.41214 0 47900 -330.41214 -330.41214 3.5248369e-05 0.00040803974 -0.00050392965 0.00020163502 -330.41214 0 48000 -330.41214 -330.41214 6.1362577e-06 1.5657662e-07 2.0312893e-05 -2.060697e-06 -330.41214 0 48100 -330.41214 -330.41214 4.5823089e-08 1.8022746e-07 3.9404833e-08 -8.2163024e-08 -330.41214 0 48151 -330.41214 -330.41214 4.0467821e-08 5.2504242e-08 6.2465829e-08 6.4333929e-09 -330.41214 0 Loop time of 0.633707 on 1 procs for 828 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 = -330.411341199 -330.412138871 -330.412138871 Force two-norm initial, final = 0.436779 1.01632e-10 Force max component initial, final = 0.334161 7.73577e-11 Final line search alpha, max atom move = 1 7.73577e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53748 | 0.53748 | 0.53748 | 0.0 | 84.82 Neigh | 0.017363 | 0.017363 | 0.017363 | 0.0 | 2.74 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 2.99 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.05902 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 48151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48151 -330.3809 -330.3809 93.500959 -56.786475 118.34872 218.94063 -330.3809 0 48200 -330.38142 -330.38142 -4.868199 -10.598595 9.5612525 -13.567255 -330.38142 0 48300 -330.38144 -330.38144 0.47546919 0.32651141 0.7262689 0.37362726 -330.38144 0 48400 -330.38144 -330.38144 0.22858676 0.2424954 0.56352102 -0.12025614 -330.38144 0 48500 -330.38144 -330.38144 0.32130218 0.29018721 0.5941677 0.079551624 -330.38144 0 48600 -330.38144 -330.38144 -0.14365063 -0.043702468 -0.21870488 -0.16854454 -330.38144 0 48700 -330.38144 -330.38144 -0.15768185 -0.065136932 -0.27733121 -0.13057739 -330.38144 0 48800 -330.38144 -330.38144 -0.10682632 -0.014235363 -0.12170345 -0.18454015 -330.38144 0 48900 -330.38144 -330.38144 -0.036946128 -0.11740345 0.13291501 -0.12634994 -330.38144 0 49000 -330.38144 -330.38144 -4.2226256e-05 -0.00018849874 0.00014513806 -8.331808e-05 -330.38144 0 49100 -330.38144 -330.38144 -3.840712e-06 -3.7108955e-06 -4.8084586e-06 -3.0027819e-06 -330.38144 0 49200 -330.38144 -330.38144 -2.1511536e-07 -2.1707129e-07 -5.2319522e-07 9.4920436e-08 -330.38144 0 Loop time of 0.82596 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38090465 -330.381441821 -330.381441821 Force two-norm initial, final = 0.328743 7.12676e-10 Force max component initial, final = 0.27116 6.48009e-10 Final line search alpha, max atom move = 1 6.48009e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69332 | 0.69332 | 0.69332 | 0.0 | 83.94 Neigh | 0.029364 | 0.029364 | 0.029364 | 0.0 | 3.56 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 3.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.12 Other | | 0.07711 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49200 -330.35948 -330.35948 74.227369 9.3810054 72.863453 140.43765 -330.35948 0 49300 -330.35973 -330.35973 -1.4394027 -5.1756829 2.0499967 -1.1925218 -330.35973 0 49400 -330.35973 -330.35973 -0.20300595 -0.22900514 -0.021123122 -0.3588896 -330.35973 0 49500 -330.35973 -330.35973 -0.2574505 -0.070087312 -0.32846489 -0.37379929 -330.35973 0 49600 -330.35973 -330.35973 -0.43564794 -0.0091491297 -0.60740136 -0.69039334 -330.35973 0 49700 -330.35973 -330.35973 -0.056923802 -0.047888235 -0.053110402 -0.069772769 -330.35973 0 49800 -330.35973 -330.35973 -0.065231058 -0.0876927 -0.034161313 -0.073839162 -330.35973 0 49900 -330.35973 -330.35973 -0.010341591 -0.039154458 -0.0150623 0.023191986 -330.35973 0 50000 -330.35973 -330.35973 -0.010236645 -0.0076026965 -0.0078168122 -0.015290426 -330.35973 0 50100 -330.35973 -330.35973 -0.00022141001 0.00055266268 -0.00026415532 -0.00095273739 -330.35973 0 50200 -330.35973 -330.35973 0.00022187654 0.0002777168 0.00057999536 -0.00019208254 -330.35973 0 50300 -330.35973 -330.35973 -1.575691e-08 5.7530861e-06 -6.5081294e-07 -5.1495439e-06 -330.35973 0 50378 -330.35973 -330.35973 4.1677614e-09 -2.3905875e-10 1.6438165e-08 -3.6958218e-09 -330.35973 0 Loop time of 0.872328 on 1 procs for 1178 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 = -330.359482665 -330.359730017 -330.359730017 Force two-norm initial, final = 0.205902 3.03231e-11 Force max component initial, final = 0.173948 2.03618e-11 Final line search alpha, max atom move = 1 2.03618e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75399 | 0.75399 | 0.75399 | 0.0 | 86.43 Neigh | 0.0094199 | 0.0094199 | 0.0094199 | 0.0 | 1.08 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 2.95 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.11 Other | | 0.082 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 50378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50378 -330.34891 -330.34891 23.972271 15.446613 20.948999 35.521199 -330.34891 0 50400 -330.34895 -330.34895 1.5819453 1.3928133 1.8021889 1.5508338 -330.34895 0 50500 -330.34895 -330.34895 -0.15855866 -0.21024566 -0.22168197 -0.043748346 -330.34895 0 50600 -330.34895 -330.34895 -0.34272104 0.023927013 -0.97351049 -0.078579654 -330.34895 0 50700 -330.34895 -330.34895 0.02907573 -0.017205219 0.11947728 -0.015044875 -330.34895 0 50800 -330.34895 -330.34895 -0.027102625 -0.021943347 -0.099165151 0.039800621 -330.34895 0 50900 -330.34895 -330.34895 -0.0011212402 -0.00066701497 -0.00022377071 -0.0024729348 -330.34895 0 51000 -330.34895 -330.34895 -0.00019069668 -0.00051825679 0.00022323275 -0.00027706599 -330.34895 0 51100 -330.34895 -330.34895 -8.7006508e-07 3.0187319e-06 5.7211907e-07 -6.2010462e-06 -330.34895 0 51126 -330.34895 -330.34895 3.9177188e-07 -1.1634361e-05 -0.00010124681 0.00011405649 -330.34895 0 Loop time of 0.560164 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 = -330.348906487 -330.348947076 -330.348947076 Force two-norm initial, final = 0.0604863 1.90477e-07 Force max component initial, final = 0.0439999 1.41283e-07 Final line search alpha, max atom move = 1 1.41283e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48739 | 0.48739 | 0.48739 | 0.0 | 87.01 Neigh | 0.0032485 | 0.0032485 | 0.0032485 | 0.0 | 0.58 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 2.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.12 Other | | 0.05271 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 51126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51126 -330.34965 -330.34965 -45.006888 -22.107766 -33.353475 -79.559424 -330.34965 0 51200 -330.3497 -330.3497 -0.41594761 2.1158084 -3.4888404 0.12518917 -330.3497 0 51300 -330.3497 -330.3497 -0.29310253 0.058745951 -1.0638949 0.12584137 -330.3497 0 51400 -330.3497 -330.3497 0.32189987 -0.021343518 0.12568045 0.86136269 -330.3497 0 51500 -330.3497 -330.3497 0.011427091 0.51571426 -0.74201448 0.26058149 -330.3497 0 51600 -330.3497 -330.3497 0.36470072 0.1775822 0.44273629 0.47378367 -330.3497 0 51700 -330.3497 -330.3497 0.037589001 0.040008449 0.013949579 0.058808974 -330.3497 0 51800 -330.3497 -330.3497 0.069352512 0.11678744 0.12989607 -0.038625975 -330.3497 0 51900 -330.3497 -330.3497 -0.0047115551 -0.011560149 0.074002894 -0.07657741 -330.3497 0 51934 -330.3497 -330.3497 0.009437304 0.012523942 0.0099665851 0.0058213846 -330.3497 0 Loop time of 0.616573 on 1 procs for 808 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 = -330.349653226 -330.349700247 -330.349700247 Force two-norm initial, final = 0.112515 2.56627e-05 Force max component initial, final = 0.098552 1.55131e-05 Final line search alpha, max atom move = 1 1.55131e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52568 | 0.52568 | 0.52568 | 0.0 | 85.26 Neigh | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.35 Comm | 0.017917 | 0.017917 | 0.017917 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.12 Other | | 0.05756 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51934 -330.36151 -330.36151 -101.65974 -35.451796 -84.128929 -185.39849 -330.36151 0 52000 -330.36179 -330.36179 -0.080211196 5.6222991 1.1126415 -6.9755742 -330.36179 0 52100 -330.36179 -330.36179 0.52532009 0.92444934 -0.10932755 0.76083847 -330.36179 0 52200 -330.36179 -330.36179 0.30674882 -0.11420666 0.60641755 0.42803557 -330.36179 0 52300 -330.36179 -330.36179 0.33581661 0.43525816 0.30533151 0.26686015 -330.36179 0 52400 -330.36179 -330.36179 0.01179996 0.023539795 0.013262575 -0.0014024916 -330.36179 0 52500 -330.36179 -330.36179 0.0030689348 0.0037377852 0.0053387811 0.00013023809 -330.36179 0 52587 -330.36179 -330.36179 -0.014729115 -0.016463268 0.0004357747 -0.028159851 -330.36179 0 Loop time of 0.485852 on 1 procs for 653 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 = -330.361510369 -330.361792482 -330.361792482 Force two-norm initial, final = 0.262365 4.10202e-05 Force max component initial, final = 0.229647 3.48808e-05 Final line search alpha, max atom move = 1 3.48808e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41552 | 0.41552 | 0.41552 | 0.0 | 85.52 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 2.24 Comm | 0.01428 | 0.01428 | 0.01428 | 0.0 | 2.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.04448 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 52587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52587 -330.3833 -330.3833 -128.92281 11.510992 -128.03267 -270.24677 -330.3833 0 52600 -330.38383 -330.38383 -43.193972 -61.671653 -28.681534 -39.228728 -330.38383 0 52700 -330.38393 -330.38393 0.40073618 0.1785836 -1.2963114 2.3199363 -330.38393 0 52800 -330.38393 -330.38393 0.25901009 0.047444567 0.50968289 0.21990283 -330.38393 0 52900 -330.38393 -330.38393 -0.050170575 0.086594068 0.31230136 -0.54940715 -330.38393 0 53000 -330.38393 -330.38393 -0.00027539373 0.0034069256 0.00099495745 -0.0052280643 -330.38393 0 53100 -330.38393 -330.38393 2.9889646e-06 -2.8456101e-05 4.4151757e-06 3.3007819e-05 -330.38393 0 53154 -330.38393 -330.38393 -3.9319764e-07 -2.9858292e-05 2.0226418e-05 8.4522807e-06 -330.38393 0 Loop time of 0.437767 on 1 procs for 567 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 = -330.383297613 -330.383931094 -330.383931094 Force two-norm initial, final = 0.380539 5.45229e-08 Force max component initial, final = 0.334713 3.69741e-08 Final line search alpha, max atom move = 1 3.69741e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36564 | 0.36564 | 0.36564 | 0.0 | 83.52 Neigh | 0.018416 | 0.018416 | 0.018416 | 0.0 | 4.21 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.12 Other | | 0.03987 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 53154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53154 -330.41249 -330.41249 -138.88654 85.790594 -167.18986 -335.26036 -330.41249 0 53200 -330.41345 -330.41345 1.2367236 -3.4012473 12.28721 -5.1757916 -330.41345 0 53300 -330.41349 -330.41349 0.60341601 -2.2299472 1.7701377 2.2700575 -330.41349 0 53400 -330.41349 -330.41349 0.50212883 -1.1060889 1.8754854 0.73699006 -330.41349 0 53500 -330.41349 -330.41349 -0.18289076 0.77433081 -0.70861238 -0.6143907 -330.41349 0 53600 -330.41349 -330.41349 0.074891598 -0.042737017 0.16335484 0.10405697 -330.41349 0 53700 -330.41349 -330.41349 0.030566128 0.13122297 0.02106532 -0.06058991 -330.41349 0 53800 -330.41349 -330.41349 -0.28572226 -0.31054265 -0.31338057 -0.23324357 -330.41349 0 53900 -330.41349 -330.41349 0.10428067 0.10355709 0.15623938 0.053045543 -330.41349 0 54000 -330.41349 -330.41349 0.041838986 0.063737058 -0.00358547 0.06536537 -330.41349 0 54100 -330.41349 -330.41349 0.10006119 0.1527182 -0.00093110508 0.14839648 -330.41349 0 54200 -330.41349 -330.41349 0.035731432 0.016603746 0.0012133396 0.08937721 -330.41349 0 54300 -330.41349 -330.41349 0.013818152 0.0036479606 -0.010941603 0.048748098 -330.41349 0 54400 -330.41349 -330.41349 -0.0074381481 -0.0019340634 0.032712695 -0.053093076 -330.41349 0 54500 -330.41349 -330.41349 -0.024038759 -0.021021215 -0.023037046 -0.028058018 -330.41349 0 54600 -330.41349 -330.41349 0.0036045051 0.0070452639 0.0023281762 0.0014400754 -330.41349 0 54700 -330.41349 -330.41349 0.0015212494 0.0023286567 0.0011585674 0.0010765242 -330.41349 0 54713 -330.41349 -330.41349 -0.0027566527 -0.0017668771 -0.0039720302 -0.0025310507 -330.41349 0 Loop time of 1.1598 on 1 procs for 1559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412492347 -330.413493411 -330.413493411 Force two-norm initial, final = 0.487641 6.26831e-06 Force max component initial, final = 0.415185 4.91862e-06 Final line search alpha, max atom move = 1 4.91862e-06 Iterations, force evaluations = 1559 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9924 | 0.9924 | 0.9924 | 0.0 | 85.57 Neigh | 0.024304 | 0.024304 | 0.024304 | 0.0 | 2.10 Comm | 0.034082 | 0.034082 | 0.034082 | 0.0 | 2.94 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.12 Other | | 0.1073 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54713 -330.44571 -330.44571 -148.01475 141.45012 -204.21446 -381.27992 -330.44571 0 54800 -330.447 -330.447 -16.616389 -19.395759 -20.575035 -9.8783732 -330.447 0 54900 -330.44702 -330.44702 0.24514465 0.59782993 -0.4324553 0.57005932 -330.44702 0 55000 -330.44702 -330.44702 0.74210217 0.73226574 -0.24392414 1.7379649 -330.44702 0 55100 -330.44702 -330.44702 -0.0052249912 -0.26879533 0.056168767 0.19695159 -330.44702 0 55200 -330.44702 -330.44702 -0.025972028 0.068124244 -0.22873965 0.08269932 -330.44702 0 55300 -330.44702 -330.44702 0.001983602 0.0028524315 0.0030262953 7.2079284e-05 -330.44702 0 55355 -330.44702 -330.44702 -0.00027674655 0.00082132811 -0.001239981 -0.00041158676 -330.44702 0 Loop time of 0.506967 on 1 procs for 642 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445709938 -330.447019046 -330.447019046 Force two-norm initial, final = 0.575702 1.93664e-06 Force max component initial, final = 0.472116 1.53534e-06 Final line search alpha, max atom move = 1 1.53534e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41737 | 0.41737 | 0.41737 | 0.0 | 82.33 Neigh | 0.027128 | 0.027128 | 0.027128 | 0.0 | 5.35 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 3.07 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.04622 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55355 -330.47892 -330.47892 -144.57544 178.39115 -231.6058 -380.51168 -330.47892 0 55400 -330.48022 -330.48022 1.2450571 11.192793 16.645887 -24.103509 -330.48022 0 55500 -330.4803 -330.4803 -5.0784605 -11.804564 -4.317021 0.88620363 -330.4803 0 55600 -330.48031 -330.48031 -0.04324614 0.05556371 0.14736068 -0.33266281 -330.48031 0 55700 -330.48031 -330.48031 -0.52882697 -0.7852111 -0.052991082 -0.74827873 -330.48031 0 55800 -330.48031 -330.48031 -0.002607121 -0.0017574479 -0.0049372242 -0.0011266909 -330.48031 0 55900 -330.48031 -330.48031 -2.5089297e-05 1.9723404e-05 -3.3923542e-05 -6.1067754e-05 -330.48031 0 56000 -330.48031 -330.48031 -2.3353962e-06 2.6573611e-06 -3.3659003e-06 -6.2976494e-06 -330.48031 0 56074 -330.48031 -330.48031 -9.2465704e-08 -1.251354e-07 -7.2088934e-08 -8.0172781e-08 -330.48031 0 Loop time of 0.574082 on 1 procs for 719 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 = -330.478924514 -330.480310828 -330.480310828 Force two-norm initial, final = 0.6052 2.0484e-10 Force max component initial, final = 0.471102 1.54857e-10 Final line search alpha, max atom move = 1 1.54857e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 81.15 Neigh | 0.03915 | 0.03915 | 0.03915 | 0.0 | 6.82 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 3.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.05042 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56074 -330.50685 -330.50685 -116.50746 207.25333 -247.45735 -309.31837 -330.50685 0 56100 -330.50773 -330.50773 -0.50500329 2.1138307 -7.1060295 3.4771889 -330.50773 0 56200 -330.50783 -330.50783 0.24741506 1.070142 -2.8731467 2.5452499 -330.50783 0 56300 -330.50783 -330.50783 0.29179214 -0.13816544 1.0061018 0.0074400708 -330.50783 0 56400 -330.50783 -330.50783 -0.85898188 -0.91192847 -1.0350701 -0.62994703 -330.50783 0 56500 -330.50783 -330.50783 -0.13377794 -0.1224846 -0.13918224 -0.13966698 -330.50783 0 56600 -330.50783 -330.50783 -0.12502953 -0.16550019 -0.13725331 -0.07233509 -330.50783 0 56700 -330.50783 -330.50783 -0.058762624 -0.10327671 -0.0034384748 -0.069572684 -330.50783 0 56800 -330.50783 -330.50783 -0.054369863 -0.038503969 -0.053346809 -0.07125881 -330.50783 0 56900 -330.50783 -330.50783 -0.0011644917 -0.0010716817 -0.0015170717 -0.00090472157 -330.50783 0 57000 -330.50783 -330.50783 -0.0003435401 -0.00021213298 -0.00037059753 -0.00044788979 -330.50783 0 57100 -330.50783 -330.50783 -2.0361085e-06 -2.4790231e-06 -2.0020842e-06 -1.627218e-06 -330.50783 0 57200 -330.50783 -330.50783 -1.17662e-08 -1.0573863e-08 -1.57981e-08 -8.9266368e-09 -330.50783 0 57231 -330.50783 -330.50783 -2.4106941e-09 -1.8113421e-09 -1.6123585e-09 -3.8083817e-09 -330.50783 0 Loop time of 0.883528 on 1 procs for 1157 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 = -330.506851436 -330.507834257 -330.507834257 Force two-norm initial, final = 0.561185 1.12513e-11 Force max component initial, final = 0.382905 4.71514e-12 Final line search alpha, max atom move = 1 4.71514e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75705 | 0.75705 | 0.75705 | 0.0 | 85.68 Neigh | 0.017199 | 0.017199 | 0.017199 | 0.0 | 1.95 Comm | 0.025701 | 0.025701 | 0.025701 | 0.0 | 2.91 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.03 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.12 Other | | 0.08227 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57231 -330.52249 -330.52249 -59.987749 230.90604 -250.0795 -160.78979 -330.52249 0 57300 -330.52284 -330.52284 4.62235 4.6687511 8.2496324 0.94866649 -330.52284 0 57400 -330.52286 -330.52286 -0.71521568 -0.28100695 -0.81894151 -1.0456986 -330.52286 0 57500 -330.52286 -330.52286 -0.065075417 -0.072145775 -0.064203997 -0.05887648 -330.52286 0 57600 -330.52286 -330.52286 -0.022070593 -0.068836555 0.0098431316 -0.0072183558 -330.52286 0 57633 -330.52286 -330.52286 0.00052876221 0.00046602554 0.00052135533 0.00059890576 -330.52286 0 Loop time of 0.318055 on 1 procs for 402 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 = -330.522491691 -330.52285552 -330.52285552 Force two-norm initial, final = 0.46869 4.64632e-06 Force max component initial, final = 0.309541 1.03033e-06 Final line search alpha, max atom move = 1 1.03033e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26256 | 0.26256 | 0.26256 | 0.0 | 82.55 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 5.24 Comm | 0.0097876 | 0.0097876 | 0.0097876 | 0.0 | 3.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.12 Other | | 0.02858 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57633 -330.51873 -330.51873 16.267752 244.27819 -239.60916 44.134221 -330.51873 0 57700 -330.51889 -330.51889 1.4835375 -0.0018473041 2.2729606 2.1794992 -330.51889 0 57800 -330.51889 -330.51889 -0.21991549 -0.75014759 0.069555345 0.020845783 -330.51889 0 57900 -330.5189 -330.5189 -0.21839772 0.025441949 -0.17225267 -0.50838243 -330.5189 0 58000 -330.5189 -330.5189 -0.078838451 -0.089128717 -0.015289789 -0.13209685 -330.5189 0 58100 -330.5189 -330.5189 -0.00018856114 9.9139741e-05 -0.0004375905 -0.00022723266 -330.5189 0 58200 -330.5189 -330.5189 -5.826287e-05 -8.914099e-05 -4.4678525e-05 -4.0969096e-05 -330.5189 0 58300 -330.5189 -330.5189 -1.4964369e-06 1.5287349e-06 -9.3725507e-06 3.3545052e-06 -330.5189 0 58400 -330.5189 -330.5189 -1.7433484e-09 -3.0467273e-08 3.5140546e-08 -9.903318e-09 -330.5189 0 58463 -330.5189 -330.5189 5.4533276e-09 3.073127e-09 1.2556177e-08 7.3067839e-10 -330.5189 0 Loop time of 0.632824 on 1 procs for 830 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 = -330.51872754 -330.518896203 -330.518896203 Force two-norm initial, final = 0.427763 1.62022e-11 Force max component initial, final = 0.302346 1.55466e-11 Final line search alpha, max atom move = 1 1.55466e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54193 | 0.54193 | 0.54193 | 0.0 | 85.64 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 1.85 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 3.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.05845 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58463 -330.48918 -330.48918 170.69544 296.57707 -214.74122 430.25046 -330.48918 0 58500 -330.49087 -330.49087 -45.758526 -58.367177 -7.6913969 -71.217003 -330.49087 0 58600 -330.49094 -330.49094 5.3193085 -5.395676 14.081673 7.2719286 -330.49094 0 58700 -330.49094 -330.49094 1.3024386 1.1883022 3.2276617 -0.50864815 -330.49094 0 58800 -330.49094 -330.49094 1.2391876 2.4770751 0.051175851 1.1893118 -330.49094 0 58900 -330.49094 -330.49094 0.30565735 0.031959498 0.5437123 0.34130024 -330.49094 0 59000 -330.49094 -330.49094 0.020773946 -0.022068692 -0.023071182 0.10746171 -330.49094 0 59100 -330.49094 -330.49094 0.0065355662 -0.027527435 0.024844006 0.022290128 -330.49094 0 59200 -330.49094 -330.49094 -0.00023206378 -0.0005186508 0.00086830573 -0.0010458463 -330.49094 0 59243 -330.49094 -330.49094 0.00035875183 0.00031131942 0.00055312293 0.00021181315 -330.49094 0 Loop time of 0.593973 on 1 procs for 780 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 = -330.489180238 -330.4909416 -330.4909416 Force two-norm initial, final = 0.715731 1.01043e-06 Force max component initial, final = 0.532532 6.84962e-07 Final line search alpha, max atom move = 1 6.84962e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50152 | 0.50152 | 0.50152 | 0.0 | 84.43 Neigh | 0.020598 | 0.020598 | 0.020598 | 0.0 | 3.47 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.0534 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 59243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59243 -330.42917 -330.42917 388.63496 362.94932 -176.12533 979.08088 -330.42917 0 59300 -330.43613 -330.43613 1.265744 2.5554379 7.8563609 -6.6145667 -330.43613 0 59400 -330.4363 -330.4363 1.8107278 5.7753252 0.29874161 -0.64188346 -330.4363 0 59500 -330.4363 -330.4363 1.3844303 2.9226539 -0.23531883 1.4659559 -330.4363 0 59600 -330.43631 -330.43631 0.084979569 0.42031595 0.16823084 -0.33360808 -330.43631 0 59700 -330.43631 -330.43631 0.71580866 0.60298781 1.4792012 0.065236997 -330.43631 0 59800 -330.43631 -330.43631 0.38149112 0.11663056 0.41586746 0.61197533 -330.43631 0 59900 -330.43631 -330.43631 0.16585595 0.19716409 0.10562197 0.19478179 -330.43631 0 60000 -330.43631 -330.43631 0.0050897778 -0.03715706 0.036615543 0.01581085 -330.43631 0 60100 -330.43631 -330.43631 0.00013866507 -0.00054941247 0.0001932061 0.00077220158 -330.43631 0 60200 -330.43631 -330.43631 3.3202104e-06 2.8874804e-06 1.8011425e-06 5.2720082e-06 -330.43631 0 60264 -330.43631 -330.43631 3.2583888e-07 1.9097866e-06 -4.5786069e-07 -4.7440925e-07 -330.43631 0 Loop time of 0.801567 on 1 procs for 1021 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 = -330.429173879 -330.436306105 -330.436306105 Force two-norm initial, final = 1.35372 3.25052e-09 Force max component initial, final = 1.21198 2.36456e-09 Final line search alpha, max atom move = 1 2.36456e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66462 | 0.66462 | 0.66462 | 0.0 | 82.92 Neigh | 0.03799 | 0.03799 | 0.03799 | 0.0 | 4.74 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 3.13 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.12 Other | | 0.07279 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60264 -330.34722 -330.34722 495.49404 315.13686 -131.20227 1302.5475 -330.34722 0 60300 -330.35831 -330.35831 -21.517699 -146.25786 -16.836494 98.541256 -330.35831 0 60400 -330.35892 -330.35892 -0.50305744 1.2380878 -0.93929485 -1.8079653 -330.35892 0 60500 -330.35893 -330.35893 1.8182326 5.1281103 0.42084681 -0.094259315 -330.35893 0 60600 -330.35893 -330.35893 0.27751141 0.62884049 0.4265587 -0.22286497 -330.35893 0 60700 -330.35893 -330.35893 -0.1749678 -0.10947742 -0.16203521 -0.25339076 -330.35893 0 60800 -330.35893 -330.35893 0.0039207778 -0.0034352675 0.011969209 0.0032283922 -330.35893 0 60900 -330.35893 -330.35893 0.014024048 0.043086715 0.026566978 -0.02758155 -330.35893 0 60981 -330.35893 -330.35893 -0.0032038539 0.011980598 0.0052157391 -0.026807899 -330.35893 0 Loop time of 0.586985 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347220922 -330.35893084 -330.35893084 Force two-norm initial, final = 1.72731 3.79556e-05 Force max component initial, final = 1.61284 3.31825e-05 Final line search alpha, max atom move = 1 3.31825e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47507 | 0.47507 | 0.47507 | 0.0 | 80.93 Neigh | 0.03961 | 0.03961 | 0.03961 | 0.0 | 6.75 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 3.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.11 Other | | 0.05294 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60981 -330.25237 -330.25237 532.07657 227.35052 -85.427158 1454.3063 -330.25237 0 61000 -330.26543 -330.26543 -120.9666 -41.28638 -95.830256 -225.78315 -330.26543 0 61100 -330.26641 -330.26641 -17.007434 -20.655694 -10.755846 -19.610762 -330.26641 0 61200 -330.26643 -330.26643 1.1522691 1.9420035 0.80827326 0.70653044 -330.26643 0 61300 -330.26643 -330.26643 1.4604259 1.2440972 2.0959463 1.0412343 -330.26643 0 61400 -330.26643 -330.26643 0.09100135 0.10317514 0.0302336 0.13959531 -330.26643 0 61500 -330.26643 -330.26643 0.060376371 0.036578059 0.14137456 0.0031764919 -330.26643 0 61600 -330.26643 -330.26643 0.09305329 0.17495006 -0.01423232 0.11844213 -330.26643 0 61700 -330.26643 -330.26643 0.018415182 0.024974927 -0.076640326 0.10691095 -330.26643 0 61800 -330.26643 -330.26643 0.0011636866 0.0018744474 0.0019460759 -0.00032946342 -330.26643 0 61900 -330.26643 -330.26643 0.0007409562 0.00053278692 0.00049142295 0.0011986587 -330.26643 0 61967 -330.26643 -330.26643 -0.00019195685 -6.7347025e-05 0.0001041023 -0.00061262582 -330.26643 0 Loop time of 0.758294 on 1 procs for 986 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 = -330.252366728 -330.266433749 -330.266433749 Force two-norm initial, final = 1.89497 8.9131e-07 Force max component initial, final = 1.80136 7.58551e-07 Final line search alpha, max atom move = 1 7.58551e-07 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6237 | 0.6237 | 0.6237 | 0.0 | 82.25 Neigh | 0.04277 | 0.04277 | 0.04277 | 0.0 | 5.64 Comm | 0.023784 | 0.023784 | 0.023784 | 0.0 | 3.14 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.11 Other | | 0.06699 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 111 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 : 61967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61967 -330.15197 -330.15197 540.11062 150.30558 -42.30844 1512.3347 -330.15197 0 62000 -330.16605 -330.16605 -17.415027 -20.802789 -19.7067 -11.73559 -330.16605 0 62100 -330.16663 -330.16663 0.27873821 0.30437213 0.69806056 -0.16621807 -330.16663 0 62200 -330.16663 -330.16663 1.2147882 -0.95740508 2.3140254 2.2877443 -330.16663 0 62300 -330.16663 -330.16663 0.45392509 0.80749188 -0.46832248 1.0226059 -330.16663 0 62400 -330.16663 -330.16663 0.20894474 0.30682822 0.023378555 0.29662745 -330.16663 0 62500 -330.16663 -330.16663 0.084801238 0.12565814 0.0060170156 0.12272855 -330.16663 0 62600 -330.16663 -330.16663 0.017464685 0.0054831297 0.044678656 0.0022322684 -330.16663 0 62700 -330.16663 -330.16663 0.0015539736 0.00056535026 -0.0089012538 0.012997824 -330.16663 0 62800 -330.16663 -330.16663 3.1314403e-07 1.4684931e-05 -2.5891833e-05 1.2146334e-05 -330.16663 0 62900 -330.16663 -330.16663 6.863323e-08 4.9707419e-08 2.7718337e-08 1.2847394e-07 -330.16663 0 62936 -330.16663 -330.16663 -6.3640608e-10 -6.516991e-09 -7.4925705e-09 1.2100343e-08 -330.16663 0 Loop time of 0.727113 on 1 procs for 969 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151973002 -330.166634714 -330.166634714 Force two-norm initial, final = 1.9553 2.10105e-11 Force max component initial, final = 1.87391 1.49886e-11 Final line search alpha, max atom move = 1 1.49886e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6111 | 0.6111 | 0.6111 | 0.0 | 84.04 Neigh | 0.028328 | 0.028328 | 0.028328 | 0.0 | 3.90 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.00 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.12 Other | | 0.06479 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 62936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62936 -330.0526 -330.0526 539.36267 105.72826 -0.55212906 1512.9119 -330.0526 0 63000 -330.06649 -330.06649 2.5410083 64.004649 -21.861605 -34.520019 -330.06649 0 63100 -330.06674 -330.06674 -0.14928765 -0.54259053 -0.014156257 0.10888383 -330.06674 0 63200 -330.06674 -330.06674 -0.5412632 0.62792784 -2.0881661 -0.16355137 -330.06674 0 63300 -330.06674 -330.06674 -0.25793896 -1.1288809 -0.19182404 0.54688811 -330.06674 0 63400 -330.06674 -330.06674 0.27640144 -0.17434302 0.08359641 0.91995093 -330.06674 0 63500 -330.06674 -330.06674 0.00077796266 -0.0023609838 -0.00054632934 0.0052412012 -330.06674 0 63600 -330.06674 -330.06674 0.00014132146 0.00017508681 0.00045310021 -0.00020422265 -330.06674 0 63700 -330.06674 -330.06674 4.9699015e-08 1.5489391e-06 -1.1969047e-06 -2.0293741e-07 -330.06674 0 63800 -330.06674 -330.06674 5.6524865e-09 1.3959192e-08 5.3441658e-09 -2.3458981e-09 -330.06674 0 63808 -330.06674 -330.06674 4.0028392e-09 1.0919799e-08 8.1290543e-09 -7.0403353e-09 -330.06674 0 Loop time of 0.680021 on 1 procs for 872 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 = -330.052595166 -330.066743098 -330.066743098 Force two-norm initial, final = 1.94976 2.10827e-11 Force max component initial, final = 1.87534 1.35443e-11 Final line search alpha, max atom move = 1 1.35443e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56315 | 0.56315 | 0.56315 | 0.0 | 82.81 Neigh | 0.033477 | 0.033477 | 0.033477 | 0.0 | 4.92 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 3.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.11 Other | | 0.06184 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63808 -329.95971 -329.95971 518.6153 72.90917 25.914958 1457.0218 -329.95971 0 63900 -329.97235 -329.97235 -6.1803277 9.9684048 -16.900143 -11.609245 -329.97235 0 64000 -329.97237 -329.97237 -6.9078884 -8.6040125 -7.6150938 -4.5045588 -329.97237 0 64100 -329.97237 -329.97237 0.11808305 0.29266982 -0.014514976 0.076094307 -329.97237 0 64112 -329.97237 -329.97237 0.06911897 0.09218887 0.1256411 -0.010473056 -329.97237 0 Loop time of 0.259992 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.959713756 -329.972373892 -329.972373892 Force two-norm initial, final = 1.87478 0.000200293 Force max component initial, final = 1.80678 0.000155862 Final line search alpha, max atom move = 1 0.000155862 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19378 | 0.19378 | 0.19378 | 0.0 | 74.53 Neigh | 0.036029 | 0.036029 | 0.036029 | 0.0 | 13.86 Comm | 0.0087819 | 0.0087819 | 0.0087819 | 0.0 | 3.38 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.11 Other | | 0.02107 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64112 -329.8761 -329.8761 469.21528 31.482829 34.505847 1341.6572 -329.8761 0 64200 -329.88653 -329.88653 -3.5452665 -1.5608636 3.5124703 -12.587406 -329.88653 0 64300 -329.88661 -329.88661 -4.2217959 -5.0966189 -2.3437355 -5.2250333 -329.88661 0 64400 -329.88661 -329.88661 -0.15900562 -0.16269419 -0.049682689 -0.26463998 -329.88661 0 64500 -329.88661 -329.88661 0.097032238 0.28466831 0.15225005 -0.14582164 -329.88661 0 64600 -329.88661 -329.88661 0.00091252467 0.0016135741 0.00152676 -0.0004027601 -329.88661 0 64700 -329.88661 -329.88661 0.00078479311 0.0018833572 0.00093458033 -0.00046355817 -329.88661 0 64740 -329.88661 -329.88661 0.00013461732 0.00079542871 -0.00090729542 0.00051571869 -329.88661 0 Loop time of 0.508545 on 1 procs for 628 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 = -329.87610116 -329.886609522 -329.886609522 Force two-norm initial, final = 1.72408 2.47339e-06 Force max component initial, final = 1.66439 1.12593e-06 Final line search alpha, max atom move = 1 1.12593e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40434 | 0.40434 | 0.40434 | 0.0 | 79.51 Neigh | 0.041404 | 0.041404 | 0.041404 | 0.0 | 8.14 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.20 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.11 Other | | 0.04583 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64740 -329.80212 -329.80212 404.27917 -15.226941 30.516353 1197.5481 -329.80212 0 64800 -329.81016 -329.81016 10.851221 19.64033 -4.6456906 17.559024 -329.81016 0 64900 -329.81033 -329.81033 -9.8297366 -13.698375 -7.5765533 -8.2142819 -329.81033 0 65000 -329.81033 -329.81033 -0.52025207 -0.4238112 -0.65300561 -0.48393941 -329.81033 0 65100 -329.81033 -329.81033 -0.58170224 -0.45585415 -0.20059884 -1.0886537 -329.81033 0 65200 -329.81033 -329.81033 0.015618533 0.10765837 0.018101937 -0.078904708 -329.81033 0 65300 -329.81033 -329.81033 -0.00021666917 -0.00085380166 9.4510607e-05 0.00010928354 -329.81033 0 65400 -329.81033 -329.81033 0.00034652359 0.0011137342 0.001343808 -0.0014179714 -329.81033 0 65500 -329.81033 -329.81033 3.8799289e-07 -2.3900178e-06 1.2817643e-06 2.2722322e-06 -329.81033 0 65600 -329.81033 -329.81033 -8.7408949e-09 3.4304192e-08 5.3466573e-09 -6.5873534e-08 -329.81033 0 65667 -329.81033 -329.81033 5.0933568e-09 1.2980695e-08 1.6079694e-09 6.9140607e-10 -329.81033 0 Loop time of 0.715106 on 1 procs for 927 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 = -329.802121248 -329.810334799 -329.810334799 Force two-norm initial, final = 1.53809 1.91122e-11 Force max component initial, final = 1.48616 1.6117e-11 Final line search alpha, max atom move = 1 1.6117e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59274 | 0.59274 | 0.59274 | 0.0 | 82.89 Neigh | 0.03695 | 0.03695 | 0.03695 | 0.0 | 5.17 Comm | 0.02166 | 0.02166 | 0.02166 | 0.0 | 3.03 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.06274 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 95 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 : 65667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65667 -329.73751 -329.73751 339.63664 -47.489675 28.467264 1037.9323 -329.73751 0 65700 -329.74338 -329.74338 -51.892065 -100.29199 20.241261 -75.625464 -329.74338 0 65800 -329.74357 -329.74357 -1.3589322 -0.4084605 0.34570066 -4.0140366 -329.74357 0 65900 -329.74358 -329.74358 0.65334181 -0.40621837 1.4638899 0.90235384 -329.74358 0 66000 -329.74358 -329.74358 0.21090261 0.35953124 0.22635604 0.046820568 -329.74358 0 66100 -329.74358 -329.74358 -0.36055471 -0.78050872 -0.25166094 -0.049494469 -329.74358 0 66200 -329.74358 -329.74358 -0.25321435 -0.13247206 -0.60112719 -0.026043798 -329.74358 0 66300 -329.74358 -329.74358 -0.35326426 -0.37842135 -0.14664841 -0.53472302 -329.74358 0 66400 -329.74358 -329.74358 0.26037832 0.38621322 0.17669073 0.218231 -329.74358 0 66500 -329.74358 -329.74358 0.016296266 0.0046940944 0.017820586 0.026374118 -329.74358 0 66596 -329.74358 -329.74358 0.00090607058 0.001965569 0.00060375662 0.00014888612 -329.74358 0 Loop time of 0.719874 on 1 procs for 929 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 = -329.737514416 -329.743577249 -329.743577249 Force two-norm initial, final = 1.33403 5.87382e-06 Force max component initial, final = 1.2885 2.44113e-06 Final line search alpha, max atom move = 1 2.44113e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60126 | 0.60126 | 0.60126 | 0.0 | 83.52 Neigh | 0.029417 | 0.029417 | 0.029417 | 0.0 | 4.09 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 2.97 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.11 Other | | 0.06682 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66596 -329.68212 -329.68212 283.56481 -57.427049 32.671073 875.45042 -329.68212 0 66600 -329.6835 -329.6835 -327.4686 -546.62179 -799.4094 363.6254 -329.6835 0 66700 -329.68637 -329.68637 0.83139507 -6.7578196 1.9831722 7.2688327 -329.68637 0 66800 -329.68638 -329.68638 -1.7762773 -3.8514731 -1.9036251 0.42626628 -329.68638 0 66900 -329.68638 -329.68638 -0.34666312 0.001045579 -0.6875248 -0.35351014 -329.68638 0 67000 -329.68638 -329.68638 0.031867492 -0.012510787 -0.025172882 0.13328614 -329.68638 0 67100 -329.68638 -329.68638 -0.079573575 -0.12521248 -0.031922339 -0.081585903 -329.68638 0 67200 -329.68638 -329.68638 0.036533307 0.034159578 0.035599715 0.039840629 -329.68638 0 67211 -329.68638 -329.68638 -0.0074007056 -0.0064472568 -0.0086011573 -0.0071537027 -329.68638 0 Loop time of 0.494174 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682123653 -329.686379173 -329.686379173 Force two-norm initial, final = 1.1264 1.79238e-05 Force max component initial, final = 1.08709 1.06825e-05 Final line search alpha, max atom move = 1 1.06825e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.408 | 0.408 | 0.408 | 0.0 | 82.56 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 4.95 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 3.20 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04517 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67211 -329.63625 -329.63625 226.3343 -54.242216 33.189429 700.05568 -329.63625 0 67300 -329.63901 -329.63901 -1.9381013 -2.1089136 -2.3111961 -1.3941942 -329.63901 0 67400 -329.63903 -329.63903 2.5615289 3.6076056 1.0278865 3.0490946 -329.63903 0 67500 -329.63903 -329.63903 0.17337894 0.12118377 0.30648657 0.092466492 -329.63903 0 67600 -329.63903 -329.63903 -0.34053306 -0.5372208 -0.33677963 -0.14759875 -329.63903 0 67700 -329.63903 -329.63903 -0.045582086 0.05846212 -0.063810673 -0.13139771 -329.63903 0 67800 -329.63903 -329.63903 0.017027202 0.028826083 0.060025106 -0.037769584 -329.63903 0 67807 -329.63903 -329.63903 0.02378833 0.0167545 0.027113683 0.027496807 -329.63903 0 Loop time of 0.443786 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636246525 -329.6390291 -329.6390291 Force two-norm initial, final = 0.901922 5.28163e-05 Force max component initial, final = 0.869499 3.41502e-05 Final line search alpha, max atom move = 1 3.41502e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36748 | 0.36748 | 0.36748 | 0.0 | 82.80 Neigh | 0.022639 | 0.022639 | 0.022639 | 0.0 | 5.10 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 3.05 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.03953 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67807 -329.60037 -329.60037 178.16922 -32.042012 33.18166 533.36801 -329.60037 0 67900 -329.602 -329.602 -6.823379 -4.1630637 -7.2274287 -9.0796447 -329.602 0 68000 -329.602 -329.602 0.28619921 -0.30748665 -0.053334769 1.219419 -329.602 0 68100 -329.602 -329.602 0.21962521 0.26433654 0.49447829 -0.0999392 -329.602 0 68200 -329.602 -329.602 0.1559561 0.24978222 0.16807871 0.050007376 -329.602 0 68300 -329.602 -329.602 0.010849092 -0.009024971 0.02289342 0.018678826 -329.602 0 68400 -329.602 -329.602 0.00099357134 0.0024359973 -7.6241426e-05 0.00062095817 -329.602 0 68459 -329.602 -329.602 -3.1162498e-05 1.1423242e-06 -5.8354578e-05 -3.6275242e-05 -329.602 0 Loop time of 0.499405 on 1 procs for 652 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 = -329.600368158 -329.602001325 -329.602001325 Force two-norm initial, final = 0.686967 1.03532e-07 Force max component initial, final = 0.662599 7.25024e-08 Final line search alpha, max atom move = 1 7.25024e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41937 | 0.41937 | 0.41937 | 0.0 | 83.97 Neigh | 0.017964 | 0.017964 | 0.017964 | 0.0 | 3.60 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 3.04 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.04622 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68459 -329.57524 -329.57524 132.32955 0.081015799 27.904417 369.00321 -329.57524 0 68500 -329.57602 -329.57602 -0.87342634 -1.9484244 -2.6866423 2.0147877 -329.57602 0 68600 -329.57604 -329.57604 0.09941893 0.13084955 0.28632712 -0.11891988 -329.57604 0 68700 -329.57604 -329.57604 0.20253817 0.33921434 -0.11276984 0.38117001 -329.57604 0 68800 -329.57604 -329.57604 0.079941249 0.18551529 0.00096113805 0.05334732 -329.57604 0 68874 -329.57604 -329.57604 -0.0010530247 0.0028444859 -0.0012757315 -0.0047278284 -329.57604 0 Loop time of 0.315169 on 1 procs for 415 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 = -329.575244976 -329.576038663 -329.576038663 Force two-norm initial, final = 0.475001 1.1406e-05 Force max component initial, final = 0.458484 5.87429e-06 Final line search alpha, max atom move = 1 5.87429e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25864 | 0.25864 | 0.25864 | 0.0 | 82.06 Neigh | 0.018136 | 0.018136 | 0.018136 | 0.0 | 5.75 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 3.11 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.11 Other | | 0.02815 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68874 -329.56177 -329.56177 79.164565 18.033501 16.880982 202.57921 -329.56177 0 68900 -329.56201 -329.56201 -1.1080375 -1.698194 -2.3412001 0.71528172 -329.56201 0 69000 -329.56202 -329.56202 0.12615902 -0.051237723 0.0023773269 0.42733744 -329.56202 0 69100 -329.56202 -329.56202 1.0473561 -0.1259037 0.76601822 2.5019539 -329.56202 0 69200 -329.56202 -329.56202 0.017248921 0.0066227956 0.045895185 -0.00077121728 -329.56202 0 69300 -329.56202 -329.56202 -0.0065509955 -0.0060847633 -0.0059833452 -0.0075848779 -329.56202 0 69400 -329.56202 -329.56202 -0.0020042418 -0.0026737977 -0.0018666468 -0.001472281 -329.56202 0 69462 -329.56202 -329.56202 -0.0013244745 -0.0025551962 -0.0010309046 -0.00038732263 -329.56202 0 Loop time of 0.423797 on 1 procs for 588 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 = -329.561769832 -329.562017903 -329.562017903 Force two-norm initial, final = 0.262188 5.90553e-06 Force max component initial, final = 0.251734 3.17541e-06 Final line search alpha, max atom move = 1 3.17541e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36212 | 0.36212 | 0.36212 | 0.0 | 85.45 Neigh | 0.0091813 | 0.0091813 | 0.0091813 | 0.0 | 2.17 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 2.96 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.03932 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69462 -329.5605 -329.5605 9.4990271 3.948285 0.97982321 23.568973 -329.5605 0 69500 -329.56051 -329.56051 0.15286737 0.062864086 0.36381126 0.031926767 -329.56051 0 69600 -329.56051 -329.56051 0.32073056 0.94058609 -9.8459613e-05 0.021704053 -329.56051 0 69700 -329.56051 -329.56051 0.21604888 0.1922234 0.50363302 -0.047709794 -329.56051 0 69800 -329.56051 -329.56051 0.094633356 0.15948569 0.16917534 -0.044760964 -329.56051 0 69900 -329.56051 -329.56051 0.032746167 0.040838984 0.033856312 0.023543204 -329.56051 0 70000 -329.56051 -329.56051 0.0045197779 0.0086298027 0.0035903217 0.0013392092 -329.56051 0 70100 -329.56051 -329.56051 0.017915963 -0.00080801825 0.0040441755 0.050511733 -329.56051 0 70200 -329.56051 -329.56051 0.00085322404 0.0018576461 0.0012449543 -0.00054292836 -329.56051 0 70300 -329.56051 -329.56051 0.00047720124 0.00059178798 0.00033487961 0.00050493613 -329.56051 0 70346 -329.56051 -329.56051 0.00061033251 0.00013029315 0.0011578567 0.00054284765 -329.56051 0 Loop time of 0.640636 on 1 procs for 884 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 = -329.560496354 -329.560514379 -329.560514379 Force two-norm initial, final = 0.0349506 1.9471e-06 Force max component initial, final = 0.0292899 1.43892e-06 Final line search alpha, max atom move = 1 1.43892e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5537 | 0.5537 | 0.5537 | 0.0 | 86.43 Neigh | 0.0054035 | 0.0054035 | 0.0054035 | 0.0 | 0.84 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.90 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.13 Other | | 0.06198 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 70346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70346 -329.57145 -329.57145 -61.463748 -16.32205 -15.8649 -152.20429 -329.57145 0 70400 -329.5716 -329.5716 0.46708306 1.1091974 -1.3729853 1.6650371 -329.5716 0 70500 -329.5716 -329.5716 0.13298402 0.16916978 -0.025311242 0.25509351 -329.5716 0 70600 -329.5716 -329.5716 0.01849982 0.032650689 0.0090649774 0.013783794 -329.5716 0 70700 -329.5716 -329.5716 0.0025353095 0.0024603069 0.0024616931 0.0026839284 -329.5716 0 70800 -329.5716 -329.5716 0.00018555038 0.00042541868 0.00014173178 -1.0499326e-05 -329.5716 0 70900 -329.5716 -329.5716 0.00010918504 -0.0001438347 0.00040482948 6.6560357e-05 -329.5716 0 71000 -329.5716 -329.5716 0.00027000322 0.00029561985 0.00012687841 0.00038751139 -329.5716 0 71063 -329.5716 -329.5716 -1.4716966e-06 -1.5661966e-06 -2.1167326e-06 -7.3216051e-07 -329.5716 0 Loop time of 0.52142 on 1 procs for 717 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 = -329.571446514 -329.571600197 -329.571600197 Force two-norm initial, final = 0.197956 1.3055e-08 Force max component initial, final = 0.189151 5.27914e-09 Final line search alpha, max atom move = 1 5.27914e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44554 | 0.44554 | 0.44554 | 0.0 | 85.45 Neigh | 0.011515 | 0.011515 | 0.011515 | 0.0 | 2.21 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 2.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04823 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 71063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71063 -329.59423 -329.59423 -117.13066 -8.8931428 -29.682262 -312.81656 -329.59423 0 71100 -329.59482 -329.59482 -0.06498154 -6.0356065 6.6804499 -0.83978804 -329.59482 0 71200 -329.59484 -329.59484 -0.15668968 -0.20290579 -0.343389 0.076225762 -329.59484 0 71300 -329.59484 -329.59484 -0.29522376 -0.4318371 -0.54887201 0.095037823 -329.59484 0 71400 -329.59484 -329.59484 -0.072832242 -0.16752554 -0.017503193 -0.033467998 -329.59484 0 71500 -329.59484 -329.59484 -0.10097098 -0.12489123 -0.079648881 -0.098372838 -329.59484 0 71600 -329.59484 -329.59484 -0.19289989 0.072567839 -0.29949202 -0.3517755 -329.59484 0 71700 -329.59484 -329.59484 -0.10665299 0.023502438 -0.17971586 -0.16374555 -329.59484 0 71800 -329.59484 -329.59484 0.01014296 -0.0031251032 0.028086781 0.0054672035 -329.59484 0 71900 -329.59484 -329.59484 0.0066545884 -0.0037837267 0.015693266 0.0080542255 -329.59484 0 71961 -329.59484 -329.59484 -0.0019520272 -0.0001303134 0.00059841256 -0.0063241807 -329.59484 0 Loop time of 0.68233 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 = -329.594229823 -329.594842832 -329.594842832 Force two-norm initial, final = 0.403584 8.8913e-06 Force max component initial, final = 0.388728 7.85886e-06 Final line search alpha, max atom move = 1 7.85886e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58051 | 0.58051 | 0.58051 | 0.0 | 85.08 Neigh | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.27 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 3.08 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.06435 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 71961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71961 -329.6281 -329.6281 -159.32485 19.980937 -36.935322 -461.02017 -329.6281 0 72000 -329.6294 -329.6294 -8.7848784 0.78927501 -28.291254 1.147344 -329.6294 0 72100 -329.62945 -329.62945 0.51935804 0.56102906 0.7908681 0.20617696 -329.62945 0 72200 -329.62945 -329.62945 -0.35071782 -0.39478939 -0.72482877 0.067464701 -329.62945 0 72300 -329.62945 -329.62945 -0.44735032 -0.17360542 -0.35660729 -0.81183824 -329.62945 0 72400 -329.62945 -329.62945 -0.31698214 0.17212386 -0.36088251 -0.76218778 -329.62945 0 72491 -329.62945 -329.62945 0.044800056 -0.0037030448 0.086507365 0.051595848 -329.62945 0 Loop time of 0.399563 on 1 procs for 530 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 = -329.628100016 -329.629450437 -329.629450437 Force two-norm initial, final = 0.594189 0.000157932 Force max component initial, final = 0.572834 0.000107476 Final line search alpha, max atom move = 1 0.000107476 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33028 | 0.33028 | 0.33028 | 0.0 | 82.66 Neigh | 0.020632 | 0.020632 | 0.020632 | 0.0 | 5.16 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 3.08 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.0358 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72491 -329.6724 -329.6724 -198.71135 43.983145 -37.200507 -602.91668 -329.6724 0 72500 -329.67432 -329.67432 -107.65806 -248.90608 -172.76017 98.69206 -329.67432 0 72600 -329.67474 -329.67474 0.24188586 -1.1048609 -2.7994464 4.6299648 -329.67474 0 72700 -329.67476 -329.67476 -0.051154124 -0.11890857 -0.10566829 0.071114488 -329.67476 0 72800 -329.67476 -329.67476 0.063439222 0.048948499 0.096319099 0.045050068 -329.67476 0 72900 -329.67476 -329.67476 0.014184379 0.015460638 0.030706921 -0.0036144207 -329.67476 0 73000 -329.67476 -329.67476 0.0055742558 0.0043030395 0.0062687214 0.0061510066 -329.67476 0 73076 -329.67476 -329.67476 2.0239305e-05 -1.5564865e-05 1.4463048e-05 6.181973e-05 -329.67476 0 Loop time of 0.464295 on 1 procs for 585 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 = -329.672397597 -329.674756993 -329.674756993 Force two-norm initial, final = 0.777186 1.57082e-07 Force max component initial, final = 0.749031 7.68054e-08 Final line search alpha, max atom move = 1 7.68054e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37719 | 0.37719 | 0.37719 | 0.0 | 81.24 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 6.54 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 3.16 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04139 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73076 -329.72686 -329.72686 -242.49178 51.195201 -33.1645 -745.50604 -329.72686 0 73100 -329.7303 -329.7303 4.8348494 -48.525257 28.805044 34.224761 -329.7303 0 73200 -329.73052 -329.73052 6.7885499 3.0428745 6.7231678 10.599608 -329.73052 0 73300 -329.73053 -329.73053 -0.51134154 0.20984535 -0.5912675 -1.1526025 -329.73053 0 73400 -329.73053 -329.73053 -0.26136539 0.029562675 -0.43571306 -0.37794578 -329.73053 0 73500 -329.73053 -329.73053 0.55543126 0.80028565 0.52077776 0.34523038 -329.73053 0 73600 -329.73053 -329.73053 -0.037327329 0.010033295 0.074419095 -0.19643438 -329.73053 0 73700 -329.73053 -329.73053 -0.00045756226 -0.00036275448 -0.00055769903 -0.00045223328 -329.73053 0 73777 -329.73053 -329.73053 -9.5620021e-05 -6.0857064e-06 -0.00012666924 -0.00015410512 -329.73053 0 Loop time of 0.548819 on 1 procs for 701 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.726856203 -329.730528526 -329.730528526 Force two-norm initial, final = 0.95946 2.48243e-07 Force max component initial, final = 0.925997 1.91431e-07 Final line search alpha, max atom move = 1 1.91431e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45054 | 0.45054 | 0.45054 | 0.0 | 82.09 Neigh | 0.030634 | 0.030634 | 0.030634 | 0.0 | 5.58 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 3.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.11 Other | | 0.04967 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73777 -329.79162 -329.79162 -293.27453 39.883301 -30.458702 -889.24819 -329.79162 0 73800 -329.79652 -329.79652 59.132359 96.309432 19.920115 61.167529 -329.79652 0 73900 -329.7969 -329.7969 0.72254954 -1.7983796 -1.2841428 5.250171 -329.7969 0 74000 -329.79691 -329.79691 0.62848456 0.21027254 1.1488084 0.52637273 -329.79691 0 74100 -329.79691 -329.79691 0.65403223 -0.3310984 1.2154896 1.0777055 -329.79691 0 74200 -329.79691 -329.79691 0.30424131 0.52143261 0.27866117 0.11263014 -329.79691 0 74300 -329.79691 -329.79691 0.0076214358 0.012634113 -0.0012718443 0.011502039 -329.79691 0 74345 -329.79691 -329.79691 -0.065395846 -0.041321962 -0.054485685 -0.10037989 -329.79691 0 Loop time of 0.465587 on 1 procs for 568 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 = -329.79162245 -329.796908334 -329.796908334 Force two-norm initial, final = 1.14193 0.000154096 Force max component initial, final = 1.10428 0.000124668 Final line search alpha, max atom move = 1 0.000124668 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37259 | 0.37259 | 0.37259 | 0.0 | 80.03 Neigh | 0.033996 | 0.033996 | 0.033996 | 0.0 | 7.30 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 3.38 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.12 Other | | 0.04261 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74345 -329.86712 -329.86712 -345.3629 14.252777 -29.185983 -1021.1555 -329.86712 0 74400 -329.87411 -329.87411 -1.1882684 -8.2068057 6.3527554 -1.710755 -329.87411 0 74500 -329.87429 -329.87429 0.32408334 1.5769118 1.6509874 -2.2556492 -329.87429 0 74600 -329.87429 -329.87429 2.2276023 3.308001 -0.14090943 3.5157154 -329.87429 0 74700 -329.87429 -329.87429 0.080933245 -0.13296927 0.39570966 -0.019940652 -329.87429 0 74800 -329.8743 -329.8743 -0.0064925435 -0.086166258 0.036369897 0.030318731 -329.8743 0 74900 -329.8743 -329.8743 0.0022304857 -0.0051689537 0.019091707 -0.0072312965 -329.8743 0 75000 -329.8743 -329.8743 -0.00020082881 -0.00014628824 -0.00056021978 0.00010402161 -329.8743 0 75100 -329.8743 -329.8743 2.357517e-09 1.3113208e-07 -3.1212026e-07 1.8806073e-07 -329.8743 0 75200 -329.8743 -329.8743 -1.4703826e-08 -2.6108671e-08 3.1751162e-08 -4.975397e-08 -329.8743 0 75203 -329.8743 -329.8743 3.3049595e-09 4.1234039e-09 3.6839117e-09 2.107563e-09 -329.8743 0 Loop time of 0.634628 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.867118161 -329.874295096 -329.874295096 Force two-norm initial, final = 1.30992 1.68339e-11 Force max component initial, final = 1.26773 5.11658e-12 Final line search alpha, max atom move = 1 5.11658e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52451 | 0.52451 | 0.52451 | 0.0 | 82.65 Neigh | 0.03116 | 0.03116 | 0.03116 | 0.0 | 4.91 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 3.14 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.05813 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75203 -329.95376 -329.95376 -391.05563 -19.699423 -27.692306 -1125.7752 -329.95376 0 75300 -329.96279 -329.96279 -24.745493 -2.6468488 -37.152495 -34.437135 -329.96279 0 75400 -329.96284 -329.96284 -0.38567622 -1.3924342 -1.9108534 2.146259 -329.96284 0 75500 -329.96284 -329.96284 0.83507541 -0.012216573 1.202894 1.3145488 -329.96284 0 75600 -329.96284 -329.96284 -0.00079156065 -0.0063205291 -0.0026411999 0.0065870471 -329.96284 0 75700 -329.96284 -329.96284 -0.0060682505 0.0023327929 0.012391887 -0.032929431 -329.96284 0 75800 -329.96284 -329.96284 0.037181211 0.029275452 0.050006576 0.032261606 -329.96284 0 75900 -329.96284 -329.96284 -0.0012530363 -0.0026582433 0.0046986213 -0.005799487 -329.96284 0 75991 -329.96284 -329.96284 4.7408777e-05 0.00078548848 -0.00063601757 -7.2445875e-06 -329.96284 0 Loop time of 0.623388 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 = -329.953759431 -329.962843946 -329.962843946 Force two-norm initial, final = 1.44528 1.27054e-06 Force max component initial, final = 1.39715 9.74318e-07 Final line search alpha, max atom move = 1 9.74318e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51186 | 0.51186 | 0.51186 | 0.0 | 82.11 Neigh | 0.032901 | 0.032901 | 0.032901 | 0.0 | 5.28 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 3.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.05813 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75991 -330.05075 -330.05075 -425.55667 -55.856373 -25.554341 -1195.2593 -330.05075 0 76000 -330.05929 -330.05929 -409.42883 -240.20559 -490.15815 -497.92274 -330.05929 0 76100 -330.06141 -330.06141 8.423292 5.0965875 2.6935638 17.479725 -330.06141 0 76200 -330.06146 -330.06146 0.78207648 0.38739969 2.0649719 -0.10614213 -330.06146 0 76300 -330.06146 -330.06146 0.41042563 1.0094148 0.064517498 0.15734457 -330.06146 0 76400 -330.06146 -330.06146 -0.28261316 -0.56062211 -0.12746154 -0.15975582 -330.06146 0 76500 -330.06146 -330.06146 -0.032761117 -0.13785719 0.19222776 -0.15265392 -330.06146 0 76600 -330.06146 -330.06146 0.0046315912 0.097257265 0.16368461 -0.2470471 -330.06146 0 76700 -330.06146 -330.06146 -0.022368009 -0.025217665 -0.018412839 -0.023473524 -330.06146 0 76800 -330.06146 -330.06146 -0.0015452814 -0.002660426 -0.00029213839 -0.0016832798 -330.06146 0 76900 -330.06146 -330.06146 -1.4838207e-05 3.8174088e-06 -2.3435691e-05 -2.4896338e-05 -330.06146 0 77000 -330.06146 -330.06146 5.0657976e-09 -1.1320037e-08 8.6583567e-09 1.7859073e-08 -330.06146 0 77031 -330.06146 -330.06146 5.818807e-09 -2.1397982e-08 9.8919979e-09 2.8962405e-08 -330.06146 0 Loop time of 0.790044 on 1 procs for 1040 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.050750625 -330.061458787 -330.061458787 Force two-norm initial, final = 1.53779 6.24103e-11 Force max component initial, final = 1.48284 3.59375e-11 Final line search alpha, max atom move = 1 3.59375e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65468 | 0.65468 | 0.65468 | 0.0 | 82.87 Neigh | 0.036172 | 0.036172 | 0.036172 | 0.0 | 4.58 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 3.15 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.12 Other | | 0.07323 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77031 -330.15506 -330.15506 -432.25525 -76.952149 -6.3606143 -1213.453 -330.15506 0 77100 -330.16661 -330.16661 -18.468596 -5.3163041 -14.427248 -35.662235 -330.16661 0 77200 -330.16671 -330.16671 -0.20271543 -2.1867371 2.4012124 -0.8226215 -330.16671 0 77300 -330.16671 -330.16671 1.0923241 0.74332467 -0.17702151 2.7106693 -330.16671 0 77400 -330.16671 -330.16671 -0.13324875 0.56624418 -0.56135527 -0.40463516 -330.16671 0 77500 -330.16671 -330.16671 0.09998787 0.15800793 0.0440245 0.097931183 -330.16671 0 77600 -330.16671 -330.16671 -0.00045094014 -0.00086952481 0.00029100641 -0.00077430202 -330.16671 0 77700 -330.16671 -330.16671 -1.7149338e-06 5.2932854e-05 4.0509664e-05 -9.858732e-05 -330.16671 0 77800 -330.16671 -330.16671 -4.86126e-09 -1.9729846e-07 1.9458735e-07 -1.1872665e-08 -330.16671 0 77836 -330.16671 -330.16671 1.5103241e-09 4.1011511e-09 -1.0859007e-09 1.5157218e-09 -330.16671 0 Loop time of 0.627724 on 1 procs for 805 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 = -330.155056549 -330.166714742 -330.166714742 Force two-norm initial, final = 1.5648 1.12736e-11 Force max component initial, final = 1.50484 5.08304e-12 Final line search alpha, max atom move = 1 5.08304e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50833 | 0.50833 | 0.50833 | 0.0 | 80.98 Neigh | 0.042692 | 0.042692 | 0.042692 | 0.0 | 6.80 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 3.16 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.11 Other | | 0.05602 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77836 -330.26083 -330.26083 -411.46298 -91.983363 31.236745 -1173.6423 -330.26083 0 77900 -330.27246 -330.27246 -15.011632 -14.12794 -20.436204 -10.470753 -330.27246 0 78000 -330.27262 -330.27262 7.1891102 3.9511173 7.7085535 9.9076599 -330.27262 0 78100 -330.27262 -330.27262 0.38532023 0.13879111 0.90601453 0.11115506 -330.27262 0 78200 -330.27262 -330.27262 0.067726724 0.12783005 0.031315197 0.044034924 -330.27262 0 78300 -330.27262 -330.27262 0.0027582212 -0.0046746251 0.0008247864 0.012124502 -330.27262 0 78400 -330.27262 -330.27262 0.0010873186 0.0015079381 0.00052818272 0.0012258349 -330.27262 0 78450 -330.27262 -330.27262 4.6440971e-05 -0.00011049604 3.9841527e-06 0.0002458348 -330.27262 0 Loop time of 0.50211 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260829105 -330.272622337 -330.272622337 Force two-norm initial, final = 1.51805 3.64379e-07 Force max component initial, final = 1.45494 3.04844e-07 Final line search alpha, max atom move = 1 3.04844e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40493 | 0.40493 | 0.40493 | 0.0 | 80.65 Neigh | 0.033818 | 0.033818 | 0.033818 | 0.0 | 6.74 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 3.25 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04631 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 93 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 : 78450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78450 -330.36056 -330.36056 -380.48919 -128.7357 67.988032 -1080.7199 -330.36056 0 78500 -330.37112 -330.37112 23.275623 27.992763 33.825646 8.008459 -330.37112 0 78600 -330.37137 -330.37137 -16.694614 -17.910493 -12.35635 -19.816999 -330.37137 0 78700 -330.37137 -330.37137 -0.92091286 -1.0884692 -1.3877859 -0.28648353 -330.37137 0 78800 -330.37137 -330.37137 -0.17264505 -0.42413195 0.07495982 -0.16876302 -330.37137 0 78900 -330.37137 -330.37137 0.0037771055 -0.033981972 0.042906987 0.0024063015 -330.37137 0 79000 -330.37137 -330.37137 0.027510099 0.033438979 0.022901511 0.026189807 -330.37137 0 79100 -330.37137 -330.37137 -0.0093735308 -0.0062266218 -0.012114856 -0.0097791142 -330.37137 0 79200 -330.37137 -330.37137 1.0579852e-06 5.4555887e-05 7.833422e-05 -0.00012971615 -330.37137 0 79300 -330.37137 -330.37137 8.5387443e-08 3.3438217e-07 2.0881716e-08 -9.9101557e-08 -330.37137 0 79400 -330.37137 -330.37137 1.3754251e-08 2.0650311e-08 8.3552702e-09 1.2257171e-08 -330.37137 0 79417 -330.37137 -330.37137 1.482461e-08 3.9943129e-08 2.3712144e-09 2.1594859e-09 -330.37137 0 Loop time of 0.747874 on 1 procs for 967 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 = -330.360563552 -330.371373388 -330.371373388 Force two-norm initial, final = 1.4069 4.97858e-11 Force max component initial, final = 1.3393 4.9476e-11 Final line search alpha, max atom move = 1 4.9476e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62022 | 0.62022 | 0.62022 | 0.0 | 82.93 Neigh | 0.03237 | 0.03237 | 0.03237 | 0.0 | 4.33 Comm | 0.023689 | 0.023689 | 0.023689 | 0.0 | 3.17 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.07051 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 81 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 : 79417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79417 -330.44604 -330.44604 -318.8685 -168.81384 110.05584 -897.84751 -330.44604 0 79500 -330.45441 -330.45441 27.025266 12.14683 25.882099 43.046868 -330.45441 0 79600 -330.45444 -330.45444 -0.011192398 0.25820341 1.4711539 -1.7629345 -330.45444 0 79700 -330.45444 -330.45444 0.031043771 0.011190745 -0.0038206222 0.085761192 -330.45444 0 79800 -330.45444 -330.45444 0.044445733 0.058646841 0.049554997 0.025135362 -330.45444 0 79900 -330.45444 -330.45444 0.00038205991 0.00021347582 0.00034289136 0.00058981255 -330.45444 0 80000 -330.45444 -330.45444 3.1404857e-06 -1.7467986e-07 6.4837098e-06 3.1124271e-06 -330.45444 0 80090 -330.45444 -330.45444 -5.6641719e-08 -1.2590239e-07 1.953708e-08 -6.3559849e-08 -330.45444 0 Loop time of 0.518745 on 1 procs for 673 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 = -330.446037338 -330.454440166 -330.454440166 Force two-norm initial, final = 1.18776 1.77294e-10 Force max component initial, final = 1.11234 1.55925e-10 Final line search alpha, max atom move = 1 1.55925e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4252 | 0.4252 | 0.4252 | 0.0 | 81.97 Neigh | 0.030287 | 0.030287 | 0.030287 | 0.0 | 5.84 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 3.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.04638 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80090 -330.50941 -330.50941 -217.86008 -192.34746 150.93736 -612.17013 -330.50941 0 80100 -330.51295 -330.51295 25.328392 82.059726 86.082348 -92.156897 -330.51295 0 80200 -330.51401 -330.51401 -1.7494138 -4.7477621 -4.1229638 3.6224845 -330.51401 0 80300 -330.51406 -330.51406 0.2026514 -1.7551433 3.0871094 -0.72401195 -330.51406 0 80400 -330.51407 -330.51407 0.49351292 -0.12139738 0.64879668 0.95313946 -330.51407 0 80500 -330.51407 -330.51407 0.39062671 0.82200845 0.39763513 -0.047763455 -330.51407 0 80600 -330.51407 -330.51407 0.120576 0.15174144 0.0059835616 0.204003 -330.51407 0 80700 -330.51407 -330.51407 0.084179518 0.0049617218 0.11223046 0.13534637 -330.51407 0 80800 -330.51407 -330.51407 -0.0032346889 0.029375472 -0.035647365 -0.003432174 -330.51407 0 80822 -330.51407 -330.51407 0.014108234 0.015914672 0.011671637 0.014738393 -330.51407 0 Loop time of 0.552714 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 = -330.509413066 -330.514065466 -330.514065466 Force two-norm initial, final = 0.849592 4.52658e-05 Force max component initial, final = 0.758219 1.97086e-05 Final line search alpha, max atom move = 1 1.97086e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44868 | 0.44868 | 0.44868 | 0.0 | 81.18 Neigh | 0.036166 | 0.036166 | 0.036166 | 0.0 | 6.54 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 3.15 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.11 Other | | 0.04973 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80822 -330.54585 -330.54585 -91.943486 -188.69395 186.64287 -273.77938 -330.54585 0 80900 -330.54699 -330.54699 3.9659993 0.45583175 8.3078896 3.1342764 -330.54699 0 81000 -330.547 -330.547 -0.80749359 -1.3393749 -1.0053556 -0.077750243 -330.547 0 81100 -330.547 -330.547 -0.23091613 -0.41348789 -0.47307122 0.19381072 -330.547 0 81200 -330.547 -330.547 0.070735989 0.29440104 -0.34927483 0.26708176 -330.547 0 81300 -330.547 -330.547 -0.35057182 -0.17667523 -0.48974647 -0.38529376 -330.547 0 81400 -330.547 -330.547 -0.05051048 -0.24651907 0.20640469 -0.11141706 -330.547 0 81500 -330.547 -330.547 -0.017340024 -0.015939923 -0.044526524 0.008446375 -330.547 0 81600 -330.547 -330.547 -0.072768878 -0.077064507 -0.053573842 -0.087668287 -330.547 0 81621 -330.547 -330.547 0.0017131353 0.0035093403 -0.0018664997 0.0034965653 -330.547 0 Loop time of 0.60685 on 1 procs for 799 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 = -330.545853969 -330.547002435 -330.547002435 Force two-norm initial, final = 0.485297 1.69469e-05 Force max component initial, final = 0.33903 4.34611e-06 Final line search alpha, max atom move = 1 4.34611e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51173 | 0.51173 | 0.51173 | 0.0 | 84.33 Neigh | 0.016751 | 0.016751 | 0.016751 | 0.0 | 2.76 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 3.01 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.05918 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 81621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81621 -330.55584 -330.55584 -16.272618 -204.02932 211.45853 -56.247062 -330.55584 0 81700 -330.55598 -330.55598 1.5671574 0.91197372 2.0101419 1.7793567 -330.55598 0 81800 -330.55598 -330.55598 0.90846889 0.018462973 -0.067498609 2.7744423 -330.55598 0 81900 -330.55598 -330.55598 -0.25930827 0.030045811 0.12280576 -0.93077639 -330.55598 0 82000 -330.55598 -330.55598 0.021850258 0.23476438 -0.33590029 0.16668668 -330.55598 0 82100 -330.55598 -330.55598 0.00021753076 0.00084510382 -0.0013198755 0.001127364 -330.55598 0 82106 -330.55598 -330.55598 -0.0023896179 -0.0016902104 -0.0036356961 -0.0018429474 -330.55598 0 Loop time of 0.353409 on 1 procs for 485 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 = -330.555841874 -330.555982264 -330.555982264 Force two-norm initial, final = 0.371514 5.7191e-06 Force max component initial, final = 0.261833 4.50034e-06 Final line search alpha, max atom move = 1 4.50034e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30357 | 0.30357 | 0.30357 | 0.0 | 85.90 Neigh | 0.0040038 | 0.0040038 | 0.0040038 | 0.0 | 1.13 Comm | 0.01131 | 0.01131 | 0.01131 | 0.0 | 3.20 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.13 Other | | 0.03399 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 82106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82106 -330.54564 -330.54564 19.232445 3.5757966 -11.814913 65.936451 -330.54564 0 82200 -330.5457 -330.5457 -0.010302721 -0.35209341 0.56370311 -0.24251786 -330.5457 0 82300 -330.5457 -330.5457 0.15543897 0.34161291 0.2612486 -0.13654458 -330.5457 0 82400 -330.5457 -330.5457 -0.067121461 -0.18958664 -0.16606085 0.15428311 -330.5457 0 82500 -330.5457 -330.5457 -0.01007719 -0.010480734 -0.0076571912 -0.012093646 -330.5457 0 82600 -330.5457 -330.5457 -0.0013838292 -0.0009334847 -0.001445727 -0.0017722757 -330.5457 0 82614 -330.5457 -330.5457 -7.9742437e-05 9.9486502e-05 0.00019648521 -0.00053519902 -330.5457 0 Loop time of 0.373833 on 1 procs for 508 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.545636689 -330.54569666 -330.54569666 Force two-norm initial, final = 0.0873676 7.91118e-07 Force max component initial, final = 0.0816427 6.6266e-07 Final line search alpha, max atom move = 1 6.6266e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32114 | 0.32114 | 0.32114 | 0.0 | 85.90 Neigh | 0.0057249 | 0.0057249 | 0.0057249 | 0.0 | 1.53 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 2.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.13 Other | | 0.03532 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82614 -330.53241 -330.53241 38.569181 -222.74208 224.1708 114.27881 -330.53241 0 82700 -330.53267 -330.53267 -0.19651735 -0.21178557 -2.5413261 2.1635596 -330.53267 0 82800 -330.53267 -330.53267 0.45621948 0.6062589 0.56052294 0.20187658 -330.53267 0 82900 -330.53267 -330.53267 -0.069719285 -0.099431336 -0.10161406 -0.0081124543 -330.53267 0 83000 -330.53267 -330.53267 0.090655449 0.12521392 0.052367346 0.09438508 -330.53267 0 83100 -330.53267 -330.53267 0.0031547768 0.0053036565 0.0013906173 0.0027700567 -330.53267 0 83200 -330.53267 -330.53267 0.0004988127 -0.00057628095 0.0019284011 0.00014431794 -330.53267 0 83300 -330.53267 -330.53267 4.2986459e-05 5.1425298e-05 1.1840534e-05 6.5693544e-05 -330.53267 0 83400 -330.53267 -330.53267 8.6493396e-08 9.1922476e-08 5.0148688e-08 1.1740902e-07 -330.53267 0 83478 -330.53267 -330.53267 -1.4095716e-09 -8.3892138e-09 4.9054538e-09 -7.4495466e-10 -330.53267 0 Loop time of 0.640176 on 1 procs for 864 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 = -330.532410602 -330.532672458 -330.532672458 Force two-norm initial, final = 0.418921 1.57576e-11 Force max component initial, final = 0.277574 1.03916e-11 Final line search alpha, max atom move = 1 1.03916e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55312 | 0.55312 | 0.55312 | 0.0 | 86.40 Neigh | 0.0065989 | 0.0065989 | 0.0065989 | 0.0 | 1.03 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 2.94 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.13 Other | | 0.06068 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83478 -330.50436 -330.50436 92.466916 -226.362 238.41921 265.34355 -330.50436 0 83500 -330.50513 -330.50513 43.163153 33.153333 90.485978 5.8501481 -330.50513 0 83600 -330.50519 -330.50519 12.273314 2.9176917 19.031683 14.870569 -330.50519 0 83700 -330.50519 -330.50519 -0.1934597 -0.27328195 -0.23548719 -0.071609971 -330.50519 0 83800 -330.50519 -330.50519 -0.086201735 -0.0070059446 -0.10138616 -0.1502131 -330.50519 0 83900 -330.50519 -330.50519 -0.020874471 -0.0079256883 -0.02124364 -0.033454086 -330.50519 0 83936 -330.50519 -330.50519 -0.0088706721 -0.015439956 -0.016342073 0.0051700122 -330.50519 0 Loop time of 0.356145 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 = -330.504362107 -330.505189709 -330.505189709 Force two-norm initial, final = 0.533576 2.92783e-05 Force max component initial, final = 0.328566 2.02324e-05 Final line search alpha, max atom move = 1 2.02324e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29599 | 0.29599 | 0.29599 | 0.0 | 83.11 Neigh | 0.015271 | 0.015271 | 0.015271 | 0.0 | 4.29 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 3.04 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.13 Other | | 0.0335 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 83936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83936 -330.46787 -330.46787 123.49263 -213.23331 232.47319 351.23802 -330.46787 0 84000 -330.4691 -330.4691 2.6166363 -2.9836097 8.3614403 2.4720784 -330.4691 0 84100 -330.46912 -330.46912 0.72650946 0.16789657 2.0907784 -0.079146548 -330.46912 0 84200 -330.46912 -330.46912 0.71584711 1.3961715 1.481238 -0.72986815 -330.46912 0 84300 -330.46912 -330.46912 -0.067976605 0.08302963 -0.024926793 -0.26203265 -330.46912 0 84398 -330.46912 -330.46912 -0.0092124655 -0.025988103 0.012174492 -0.013823785 -330.46912 0 Loop time of 0.344896 on 1 procs for 462 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 = -330.46786777 -330.469121816 -330.469121816 Force two-norm initial, final = 0.600355 5.11272e-05 Force max component initial, final = 0.434952 3.21947e-05 Final line search alpha, max atom move = 1 3.21947e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28112 | 0.28112 | 0.28112 | 0.0 | 81.51 Neigh | 0.02317 | 0.02317 | 0.02317 | 0.0 | 6.72 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 3.07 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.10 Other | | 0.02959 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84398 -330.42884 -330.42884 127.66956 -183.67222 204.33161 362.3493 -330.42884 0 84400 -330.42899 -330.42899 -15.328722 15.504489 2.5734947 -64.064151 -330.42899 0 84500 -330.43012 -330.43012 0.047781747 -0.033264923 0.33901174 -0.16240158 -330.43012 0 84600 -330.43012 -330.43012 -0.75104447 -0.7345348 -0.65319867 -0.86539995 -330.43012 0 84700 -330.43012 -330.43012 -0.51250664 -0.71051973 -0.23403965 -0.59296054 -330.43012 0 84800 -330.43012 -330.43012 0.42624399 0.50161972 0.49664864 0.28046362 -330.43012 0 84900 -330.43012 -330.43012 0.013605976 -0.093805652 -0.014832979 0.14945656 -330.43012 0 85000 -330.43012 -330.43012 -0.081433197 0.04289484 -0.13396107 -0.15323336 -330.43012 0 85056 -330.43012 -330.43012 -0.042911643 -0.079946736 -0.03121718 -0.017571011 -330.43012 0 Loop time of 0.50998 on 1 procs for 658 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 = -330.428843002 -330.430119246 -330.430119246 Force two-norm initial, final = 0.58049 0.000110877 Force max component initial, final = 0.448745 9.90422e-05 Final line search alpha, max atom move = 1 9.90422e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42595 | 0.42595 | 0.42595 | 0.0 | 83.52 Neigh | 0.020183 | 0.020183 | 0.020183 | 0.0 | 3.96 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 3.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.04747 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 85056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85056 -330.39209 -330.39209 120.13414 -127.48459 165.02051 322.8665 -330.39209 0 85100 -330.39306 -330.39306 18.012788 41.885727 -0.52806667 12.680703 -330.39306 0 85200 -330.39309 -330.39309 0.48335869 2.9302813 1.1289699 -2.6091751 -330.39309 0 85300 -330.39309 -330.39309 -0.33558191 -0.38574009 0.82730444 -1.4483101 -330.39309 0 85400 -330.39309 -330.39309 0.031451773 0.051113242 0.035271416 0.0079706611 -330.39309 0 85500 -330.39309 -330.39309 0.020516833 0.050432654 -0.011604226 0.022722071 -330.39309 0 85558 -330.39309 -330.39309 0.0029798807 -0.020274771 0.0088907967 0.020323617 -330.39309 0 Loop time of 0.416806 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392087364 -330.393094421 -330.393094421 Force two-norm initial, final = 0.492532 3.91176e-05 Force max component initial, final = 0.399881 2.51691e-05 Final line search alpha, max atom move = 1 2.51691e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34597 | 0.34597 | 0.34597 | 0.0 | 83.00 Neigh | 0.018135 | 0.018135 | 0.018135 | 0.0 | 4.35 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 3.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.03925 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 85558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85558 -330.36155 -330.36155 109.44358 -49.166848 122.16882 255.32878 -330.36155 0 85600 -330.36217 -330.36217 0.90275378 -13.763945 14.551606 1.9206001 -330.36217 0 85700 -330.36219 -330.36219 0.079520493 0.36687024 -0.6916723 0.56336354 -330.36219 0 85800 -330.36219 -330.36219 -0.080354171 0.25061729 -0.26770933 -0.22397048 -330.36219 0 85900 -330.36219 -330.36219 0.057035815 -0.14031939 0.085267726 0.22615911 -330.36219 0 86000 -330.36219 -330.36219 -0.0078432864 -0.026091604 0.0066942665 -0.0041325214 -330.36219 0 86079 -330.36219 -330.36219 0.0021955585 0.00021730511 0.00053005707 0.0058393134 -330.36219 0 Loop time of 0.407381 on 1 procs for 521 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 = -330.361553672 -330.362193538 -330.362193538 Force two-norm initial, final = 0.370178 9.14609e-06 Force max component initial, final = 0.316261 7.2325e-06 Final line search alpha, max atom move = 1 7.2325e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33992 | 0.33992 | 0.33992 | 0.0 | 83.44 Neigh | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.98 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 3.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.12 Other | | 0.03697 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 86079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86079 -330.3403 -330.3403 83.225245 12.041612 75.231302 162.40282 -330.3403 0 86100 -330.34057 -330.34057 -2.181945 -5.5243916 5.202165 -6.2236084 -330.34057 0 86200 -330.34058 -330.34058 -1.3602842 -2.5304822 -0.09317157 -1.4571988 -330.34058 0 86300 -330.34058 -330.34058 0.1114998 -0.14180588 0.52845267 -0.052147374 -330.34058 0 86400 -330.34058 -330.34058 -0.11991716 -0.62174986 0.57696521 -0.31496684 -330.34058 0 86500 -330.34058 -330.34058 0.10933637 0.20439875 0.05711946 0.066490914 -330.34058 0 86600 -330.34058 -330.34058 -4.5806127e-05 -1.9028141e-05 -7.2760429e-05 -4.5629811e-05 -330.34058 0 86700 -330.34058 -330.34058 -5.0271995e-06 -3.6443697e-06 -6.3165038e-06 -5.1207249e-06 -330.34058 0 86716 -330.34058 -330.34058 -2.0173482e-07 -2.3097359e-07 -2.0597287e-07 -1.6825798e-07 -330.34058 0 Loop time of 0.481374 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 = -330.340299484 -330.34058282 -330.34058282 Force two-norm initial, final = 0.232615 2.40982e-09 Force max component initial, final = 0.201176 5.87722e-10 Final line search alpha, max atom move = 1 5.87722e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 85.77 Neigh | 0.0089364 | 0.0089364 | 0.0089364 | 0.0 | 1.86 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.12 Other | | 0.04489 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 86716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86716 -330.32996 -330.32996 27.121947 14.166787 22.05499 45.144064 -330.32996 0 86800 -330.33 -330.33 0.32405915 0.16640065 0.65407111 0.15170568 -330.33 0 86900 -330.33 -330.33 -0.034999164 -0.55127228 0.12691221 0.31936258 -330.33 0 87000 -330.33 -330.33 0.018480739 -0.0060086558 0.055061896 0.0063889757 -330.33 0 87100 -330.33 -330.33 0.0031100919 0.010691794 0.040526663 -0.041888182 -330.33 0 87200 -330.33 -330.33 -9.2182684e-05 0.0024144368 0.0041135055 -0.0068044904 -330.33 0 87300 -330.33 -330.33 -0.00023107843 -0.0038997431 0.0039841102 -0.00077760237 -330.33 0 87396 -330.33 -330.33 -1.7171169e-05 0.00011341969 -0.00010443087 -6.0502323e-05 -330.33 0 Loop time of 0.509823 on 1 procs for 680 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.329956313 -330.330002025 -330.330002025 Force two-norm initial, final = 0.070753 4.64831e-07 Force max component initial, final = 0.0559258 1.40509e-07 Final line search alpha, max atom move = 1 1.40509e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44204 | 0.44204 | 0.44204 | 0.0 | 86.70 Neigh | 0.0033028 | 0.0033028 | 0.0033028 | 0.0 | 0.65 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 3.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.04782 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 87396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87396 -330.33092 -330.33092 -46.525469 -22.514266 -33.819681 -83.242459 -330.33092 0 87400 -330.33094 -330.33094 -66.717683 -116.9647 -54.330094 -28.858249 -330.33094 0 87500 -330.33097 -330.33097 -1.7189572 -0.096003348 -2.4398277 -2.6210406 -330.33097 0 87600 -330.33097 -330.33097 0.3386414 0.43770724 0.55507808 0.023138893 -330.33097 0 87700 -330.33097 -330.33097 -0.072171009 0.17442784 -0.0078796191 -0.38306125 -330.33097 0 87800 -330.33097 -330.33097 0.13796388 0.3828357 -0.002444905 0.033500841 -330.33097 0 87900 -330.33097 -330.33097 0.050609657 0.12547038 0.081307765 -0.054949175 -330.33097 0 88000 -330.33097 -330.33097 0.0252282 0.067950123 0.030981457 -0.023246981 -330.33097 0 88100 -330.33097 -330.33097 0.08168365 -0.10625639 0.26305307 0.088254274 -330.33097 0 88200 -330.33097 -330.33097 -0.03357763 -0.017484913 -0.049411 -0.033836977 -330.33097 0 88300 -330.33097 -330.33097 9.3748656e-05 0.00027624496 -9.8701011e-05 0.00010370202 -330.33097 0 88400 -330.33097 -330.33097 5.2497576e-06 -1.5393967e-06 -8.3204287e-07 1.8120712e-05 -330.33097 0 88500 -330.33097 -330.33097 -4.9812211e-07 -1.0449155e-06 -1.4500944e-06 1.0006436e-06 -330.33097 0 88600 -330.33097 -330.33097 4.5859081e-10 1.3832403e-09 5.8813382e-14 -7.5267125e-12 -330.33097 0 88622 -330.33097 -330.33097 3.2274641e-09 7.2728698e-09 1.1677173e-09 1.2418053e-09 -330.33097 0 Loop time of 0.917751 on 1 procs for 1226 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 = -330.330917444 -330.33096757 -330.33096757 Force two-norm initial, final = 0.117356 9.43348e-12 Force max component initial, final = 0.103126 9.00975e-12 Final line search alpha, max atom move = 1 9.00975e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78988 | 0.78988 | 0.78988 | 0.0 | 86.07 Neigh | 0.012458 | 0.012458 | 0.012458 | 0.0 | 1.36 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 2.88 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.12 Other | | 0.0876 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 88622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88622 -330.34299 -330.34299 -107.52168 -35.65639 -85.986631 -200.92203 -330.34299 0 88700 -330.34329 -330.34329 -5.2501835 -5.7503331 -3.5476402 -6.4525772 -330.34329 0 88800 -330.34329 -330.34329 -1.2483963 -0.16598112 -2.3546584 -1.2245495 -330.34329 0 88900 -330.3433 -330.3433 0.59247207 0.22618567 1.161756 0.38947457 -330.3433 0 89000 -330.3433 -330.3433 -0.090481113 0.0049035265 -0.018168219 -0.25817865 -330.3433 0 89100 -330.3433 -330.3433 -0.081324681 0.045987835 -0.044597713 -0.24536417 -330.3433 0 89200 -330.3433 -330.3433 0.043046239 0.027446955 0.047428117 0.054263646 -330.3433 0 89300 -330.3433 -330.3433 -0.0046483301 -0.0019937574 -0.0026432744 -0.0093079585 -330.3433 0 89400 -330.3433 -330.3433 -0.00011911878 -0.00010703037 -0.00011605258 -0.00013427338 -330.3433 0 89477 -330.3433 -330.3433 8.8099421e-09 -1.2120417e-08 -1.7914929e-07 2.1769954e-07 -330.3433 0 Loop time of 0.641171 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34298865 -330.343296717 -330.343296717 Force two-norm initial, final = 0.281702 5.92276e-10 Force max component initial, final = 0.248903 2.69689e-10 Final line search alpha, max atom move = 1 2.69689e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54909 | 0.54909 | 0.54909 | 0.0 | 85.64 Neigh | 0.011833 | 0.011833 | 0.011833 | 0.0 | 1.85 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 2.94 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.06044 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89477 -330.36509 -330.36509 -140.17709 8.4319202 -131.6316 -297.33158 -330.36509 0 89500 -330.36573 -330.36573 15.253006 28.797111 16.820883 0.14102422 -330.36573 0 89600 -330.3658 -330.3658 -1.2554767 0.48367267 -2.473614 -1.7764886 -330.3658 0 89700 -330.3658 -330.3658 0.73992548 1.1844073 0.22277778 0.81259131 -330.3658 0 89800 -330.3658 -330.3658 0.078058319 0.083693735 0.10788556 0.04259566 -330.3658 0 89900 -330.3658 -330.3658 0.048895245 0.067089508 0.043891136 0.03570509 -330.3658 0 90000 -330.3658 -330.3658 0.024703678 0.046723337 0.026028076 0.0013596217 -330.3658 0 90100 -330.3658 -330.3658 0.010516887 0.013145549 0.023119613 -0.0047145018 -330.3658 0 90200 -330.3658 -330.3658 0.0075625103 0.0044393545 0.065812465 -0.047564289 -330.3658 0 90300 -330.3658 -330.3658 0.00051418826 0.00088116121 -0.00016810191 0.00082950546 -330.3658 0 90400 -330.3658 -330.3658 3.3472509e-06 -1.9283497e-05 1.019623e-05 1.912902e-05 -330.3658 0 90491 -330.3658 -330.3658 -1.2221709e-07 -9.6568425e-08 -7.2531115e-08 -1.9755173e-07 -330.3658 0 Loop time of 0.762939 on 1 procs for 1014 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365091937 -330.365804556 -330.365804556 Force two-norm initial, final = 0.414453 5.81116e-10 Force max component initial, final = 0.368302 2.44716e-10 Final line search alpha, max atom move = 1 2.44716e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65487 | 0.65487 | 0.65487 | 0.0 | 85.84 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 1.83 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 2.98 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Other | | 0.07032 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90491 -330.39485 -330.39485 -155.64982 80.311779 -171.94476 -375.31648 -330.39485 0 90500 -330.39572 -330.39572 -7.6492832 -15.289445 -5.8295656 -1.8288391 -330.39572 0 90600 -330.39602 -330.39602 0.29155571 -0.30576612 -2.2572362 3.4376695 -330.39602 0 90700 -330.39602 -330.39602 -0.41836559 0.45400862 -1.8065077 0.09740228 -330.39602 0 90800 -330.39602 -330.39602 -0.074237952 1.068205 -0.9793898 -0.31152902 -330.39602 0 90900 -330.39602 -330.39602 -0.083683323 -0.019456932 -0.20395456 -0.027638481 -330.39602 0 91000 -330.39602 -330.39602 -0.038947591 0.018256426 -0.062485595 -0.072613603 -330.39602 0 91006 -330.39602 -330.39602 -0.041675735 -0.085636142 0.012109621 -0.051500685 -330.39602 0 Loop time of 0.401311 on 1 procs for 515 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 = -330.394853986 -330.396024135 -330.396024135 Force two-norm initial, final = 0.535095 0.000141097 Force max component initial, final = 0.464844 0.000106033 Final line search alpha, max atom move = 1 0.000106033 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32908 | 0.32908 | 0.32908 | 0.0 | 82.00 Neigh | 0.023849 | 0.023849 | 0.023849 | 0.0 | 5.94 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 3.07 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.11 Other | | 0.03551 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91006 -330.42901 -330.42901 -168.00204 135.75035 -209.30523 -430.45123 -330.42901 0 91100 -330.43059 -330.43059 -5.5920372 -0.49780976 -6.0868403 -10.191461 -330.43059 0 91200 -330.43059 -330.43059 0.83697334 0.80815104 0.82590514 0.87686384 -330.43059 0 91300 -330.43059 -330.43059 0.25974265 0.29465155 0.28196221 0.20261418 -330.43059 0 91400 -330.43059 -330.43059 -0.082044386 -0.70172588 0.47747553 -0.02188281 -330.43059 0 91500 -330.43059 -330.43059 0.074983318 0.10623631 -0.0085265471 0.12724019 -330.43059 0 91600 -330.43059 -330.43059 0.036246214 0.030792172 0.082695934 -0.0047494632 -330.43059 0 91621 -330.43059 -330.43059 -0.031697249 0.0014628415 -0.071916188 -0.024638399 -330.43059 0 Loop time of 0.521463 on 1 procs for 615 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 = -330.429008351 -330.430592282 -330.430592282 Force two-norm initial, final = 0.631457 0.000109198 Force max component initial, final = 0.533059 8.90549e-05 Final line search alpha, max atom move = 1 8.90549e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41641 | 0.41641 | 0.41641 | 0.0 | 79.85 Neigh | 0.040745 | 0.040745 | 0.040745 | 0.0 | 7.81 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 3.30 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.04635 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91621 -330.46358 -330.46358 -172.27191 169.32788 -241.34187 -444.80174 -330.46358 0 91700 -330.4653 -330.4653 4.0462578 5.4006605 4.794755 1.9433581 -330.4653 0 91800 -330.46534 -330.46534 -3.2743857 -5.0507501 -0.70232099 -4.0700861 -330.46534 0 91900 -330.46534 -330.46534 -0.8221045 -1.7138844 -1.2095284 0.45709929 -330.46534 0 92000 -330.46535 -330.46535 0.96982609 1.1325461 1.5193246 0.25760756 -330.46535 0 92100 -330.46535 -330.46535 0.16879771 -0.022518646 0.31249019 0.21642158 -330.46535 0 92200 -330.46535 -330.46535 0.095452841 0.22276437 0.075074363 -0.011480215 -330.46535 0 92300 -330.46535 -330.46535 0.044722035 0.041358564 0.10455099 -0.011743445 -330.46535 0 92400 -330.46535 -330.46535 -0.00059336003 -0.0027653581 0.00046218414 0.00052309391 -330.46535 0 92429 -330.46535 -330.46535 0.00011545636 0.00018252359 0.0013461639 -0.0011823184 -330.46535 0 Loop time of 0.621562 on 1 procs for 808 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 = -330.463576966 -330.465345502 -330.465345502 Force two-norm initial, final = 0.675608 2.25675e-06 Force max component initial, final = 0.550754 1.6668e-06 Final line search alpha, max atom move = 1 1.6668e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51724 | 0.51724 | 0.51724 | 0.0 | 83.22 Neigh | 0.029658 | 0.029658 | 0.029658 | 0.0 | 4.77 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 2.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.05538 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92429 -330.49333 -330.49333 -147.13626 196.5645 -257.43467 -380.53861 -330.49333 0 92500 -330.49474 -330.49474 -10.9261 5.2301997 -9.7983085 -28.210192 -330.49474 0 92600 -330.49477 -330.49477 -0.19655453 -1.0303585 0.33575368 0.10494125 -330.49477 0 92700 -330.49477 -330.49477 -0.10139646 -1.7958168 0.55145776 0.94016963 -330.49477 0 92800 -330.49477 -330.49477 0.28544613 0.1453895 0.021985854 0.68896303 -330.49477 0 92900 -330.49477 -330.49477 0.068346447 0.14374449 0.049883921 0.01141093 -330.49477 0 93000 -330.49477 -330.49477 0.01595126 0.016934909 0.016119659 0.014799212 -330.49477 0 93100 -330.49477 -330.49477 0.041441129 0.014540802 0.039977513 0.069805071 -330.49477 0 93200 -330.49477 -330.49477 -0.0093636258 0.00097852809 -0.019176308 -0.0098930972 -330.49477 0 93246 -330.49477 -330.49477 -0.01826052 -0.006398312 -0.030528715 -0.017854533 -330.49477 0 Loop time of 0.628379 on 1 procs for 817 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 = -330.493334862 -330.494769973 -330.494769973 Force two-norm initial, final = 0.630372 4.45866e-05 Force max component initial, final = 0.471114 3.77975e-05 Final line search alpha, max atom move = 1 3.77975e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52527 | 0.52527 | 0.52527 | 0.0 | 83.59 Neigh | 0.026401 | 0.026401 | 0.026401 | 0.0 | 4.20 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 3.06 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.12 Other | | 0.05658 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93246 -330.51128 -330.51128 -85.24284 220.28498 -255.7988 -220.2147 -330.51128 0 93300 -330.51187 -330.51187 34.340581 41.056493 39.511418 22.453831 -330.51187 0 93400 -330.51189 -330.51189 -0.82102816 -0.23846536 -1.2914584 -0.93316071 -330.51189 0 93500 -330.51189 -330.51189 0.39141179 0.047425022 -0.44500279 1.5718131 -330.51189 0 93600 -330.51189 -330.51189 0.038098802 0.044646363 0.033994816 0.035655229 -330.51189 0 93700 -330.51189 -330.51189 0.018325976 0.0056589419 0.04027149 0.0090474967 -330.51189 0 93792 -330.51189 -330.51189 0.00076865113 0.0014441112 0.0021635861 -0.001301744 -330.51189 0 Loop time of 0.425231 on 1 procs for 546 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 = -330.51127961 -330.511893812 -330.511893812 Force two-norm initial, final = 0.504304 3.82238e-06 Force max component initial, final = 0.316641 2.67874e-06 Final line search alpha, max atom move = 1 2.67874e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34912 | 0.34912 | 0.34912 | 0.0 | 82.10 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 5.71 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.31 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.12 Other | | 0.03718 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93792 -330.50994 -330.50994 5.9860969 236.81797 -235.52071 16.661027 -330.50994 0 93800 -330.51008 -330.51008 -0.36397488 0.26484559 -3.3042247 1.9474545 -330.51008 0 93900 -330.5101 -330.5101 0.68321135 0.75598604 0.93160149 0.3620465 -330.5101 0 94000 -330.5101 -330.5101 0.1848393 1.0052651 -0.16929345 -0.28145379 -330.5101 0 94100 -330.5101 -330.5101 0.021269598 0.10580364 -0.038464688 -0.0035301587 -330.5101 0 94200 -330.5101 -330.5101 0.08369768 0.04608238 0.12734335 0.077667309 -330.5101 0 94300 -330.5101 -330.5101 0.00073358367 0.00080066935 0.00061305998 0.00078702169 -330.5101 0 94400 -330.5101 -330.5101 0.00092768609 0.0028388377 -0.00010664297 5.0863513e-05 -330.5101 0 94500 -330.5101 -330.5101 2.1665666e-06 -2.7317644e-05 5.3029422e-05 -1.9212078e-05 -330.5101 0 94600 -330.5101 -330.5101 -1.2720788e-08 -1.3791214e-08 -1.3994709e-08 -1.0376441e-08 -330.5101 0 94619 -330.5101 -330.5101 -2.3214684e-09 -2.9821161e-09 5.2869923e-09 -9.2692815e-09 -330.5101 0 Loop time of 0.660719 on 1 procs for 827 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 = -330.509943302 -330.510099876 -330.510099876 Force two-norm initial, final = 0.414598 2.85996e-11 Force max component initial, final = 0.293124 1.1473e-11 Final line search alpha, max atom move = 1 1.1473e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56829 | 0.56829 | 0.56829 | 0.0 | 86.01 Neigh | 0.0099995 | 0.0099995 | 0.0099995 | 0.0 | 1.51 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 2.90 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.13 Other | | 0.06223 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94619 -330.48314 -330.48314 154.83653 282.86409 -207.71932 389.36482 -330.48314 0 94700 -330.48458 -330.48458 -24.924554 16.541455 -39.918235 -51.396882 -330.48458 0 94800 -330.4846 -330.4846 1.754809 0.23264403 2.8253814 2.2064016 -330.4846 0 94900 -330.48461 -330.48461 1.0477644 -0.68691212 1.1210393 2.709166 -330.48461 0 95000 -330.48461 -330.48461 0.43777183 0.6319314 -1.1204437 1.8018278 -330.48461 0 95100 -330.48461 -330.48461 0.38755218 0.21007582 -0.21636987 1.1689506 -330.48461 0 95200 -330.48461 -330.48461 0.19820936 0.46968838 0.02078031 0.1041594 -330.48461 0 95300 -330.48461 -330.48461 0.19730824 -0.02233306 0.16078869 0.45346909 -330.48461 0 95400 -330.48461 -330.48461 -0.060466147 -0.049899989 -0.087893668 -0.043604784 -330.48461 0 95500 -330.48461 -330.48461 -0.0035877969 -0.0044978106 -0.0043877796 -0.0018778003 -330.48461 0 95597 -330.48461 -330.48461 0.0026079756 0.0037223625 0.0027308584 0.001370706 -330.48461 0 Loop time of 0.75351 on 1 procs for 978 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 = -330.483135355 -330.484607822 -330.484607822 Force two-norm initial, final = 0.663315 6.16976e-06 Force max component initial, final = 0.481942 4.60693e-06 Final line search alpha, max atom move = 1 4.60693e-06 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63623 | 0.63623 | 0.63623 | 0.0 | 84.43 Neigh | 0.02531 | 0.02531 | 0.02531 | 0.0 | 3.36 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 2.94 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.06877 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95597 -330.42593 -330.42593 371.84762 349.92339 -171.31399 936.93345 -330.42593 0 95600 -330.42697 -330.42697 445.10183 120.3964 452.52759 762.38149 -330.42697 0 95700 -330.43246 -330.43246 -25.816375 -39.67846 -12.27279 -25.497877 -330.43246 0 95800 -330.43251 -330.43251 0.46233917 0.73156215 0.301815 0.35364037 -330.43251 0 95900 -330.43251 -330.43251 0.45513325 -0.12648038 0.80012106 0.69175907 -330.43251 0 96000 -330.43251 -330.43251 -2.1114811 -3.0480634 -3.0381572 -0.24822283 -330.43251 0 96100 -330.43251 -330.43251 -0.060247389 -0.075386549 -0.12268739 0.017331772 -330.43251 0 96200 -330.43251 -330.43251 -0.045313161 -0.0086247194 -0.054806678 -0.072508087 -330.43251 0 96300 -330.43251 -330.43251 -0.0014591396 -0.0017052612 -0.010387712 0.0077155547 -330.43251 0 96400 -330.43251 -330.43251 0.00027085084 0.0029668755 -0.0021256318 -2.8691185e-05 -330.43251 0 96500 -330.43251 -330.43251 4.6891791e-06 -1.2542873e-06 1.1515894e-05 3.8059302e-06 -330.43251 0 96600 -330.43251 -330.43251 1.6077822e-07 4.5986229e-07 3.5192835e-07 -3.2945598e-07 -330.43251 0 96607 -330.43251 -330.43251 -2.7525054e-07 -1.275183e-06 5.1018735e-07 -6.0755941e-08 -330.43251 0 Loop time of 0.799471 on 1 procs for 1010 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.425930385 -330.432513163 -330.432513163 Force two-norm initial, final = 1.29724 1.83634e-09 Force max component initial, final = 1.15984 1.57886e-09 Final line search alpha, max atom move = 1 1.57886e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66259 | 0.66259 | 0.66259 | 0.0 | 82.88 Neigh | 0.03852 | 0.03852 | 0.03852 | 0.0 | 4.82 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 3.06 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.12 Other | | 0.07278 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96607 -330.34606 -330.34606 485.0042 308.58558 -126.13642 1272.5634 -330.34606 0 96700 -330.35723 -330.35723 -16.339432 -46.552347 15.828433 -18.294381 -330.35723 0 96800 -330.35726 -330.35726 -0.69245777 -0.82237482 -0.56071604 -0.69428246 -330.35726 0 96900 -330.35726 -330.35726 1.3459385 0.37605559 2.0226104 1.6391496 -330.35726 0 97000 -330.35726 -330.35726 0.72878473 0.58458714 0.88374966 0.7180174 -330.35726 0 97100 -330.35726 -330.35726 0.0065725663 -0.00055025536 0.043615671 -0.023347717 -330.35726 0 97200 -330.35726 -330.35726 -0.00063940788 -0.00057672085 -0.0012409275 -0.00010057524 -330.35726 0 97300 -330.35726 -330.35726 1.7524784e-05 1.6228407e-05 3.4966054e-05 1.3798896e-06 -330.35726 0 97330 -330.35726 -330.35726 9.5157003e-07 4.031104e-07 1.3449106e-06 1.1066891e-06 -330.35726 0 Loop time of 0.554844 on 1 procs for 723 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 = -330.346058136 -330.357257028 -330.357257028 Force two-norm initial, final = 1.68768 2.4268e-09 Force max component initial, final = 1.57574 1.6663e-09 Final line search alpha, max atom move = 1 1.6663e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45498 | 0.45498 | 0.45498 | 0.0 | 82.00 Neigh | 0.03249 | 0.03249 | 0.03249 | 0.0 | 5.86 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 3.06 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.12 Other | | 0.04958 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97330 -330.25274 -330.25274 525.75635 224.5188 -80.254025 1433.0043 -330.25274 0 97400 -330.26621 -330.26621 -33.730587 2.1999111 -61.582899 -41.808772 -330.26621 0 97500 -330.2664 -330.2664 2.22269 -3.2177275 2.4657548 7.4200426 -330.2664 0 97600 -330.2664 -330.2664 0.2296906 -0.29756019 0.67800094 0.30863104 -330.2664 0 97700 -330.2664 -330.2664 -0.058431828 -0.0625758 -0.029493073 -0.083226611 -330.2664 0 97800 -330.2664 -330.2664 0.0010708045 -0.0027481522 0.0035203442 0.0024402216 -330.2664 0 97900 -330.2664 -330.2664 9.16054e-05 8.1442497e-05 0.00012802571 6.5347995e-05 -330.2664 0 98000 -330.2664 -330.2664 9.9848805e-07 -1.423969e-06 4.951524e-06 -5.3209085e-07 -330.2664 0 98080 -330.2664 -330.2664 -1.0879942e-07 -2.1627177e-07 -2.4697008e-07 1.3684359e-07 -330.2664 0 Loop time of 0.581189 on 1 procs for 750 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 = -330.252735252 -330.266401908 -330.266401908 Force two-norm initial, final = 1.8672 9.82992e-10 Force max component initial, final = 1.77498 3.06064e-10 Final line search alpha, max atom move = 1 3.06064e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47036 | 0.47036 | 0.47036 | 0.0 | 80.93 Neigh | 0.042155 | 0.042155 | 0.042155 | 0.0 | 7.25 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.12 Other | | 0.04962 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98080 -330.15348 -330.15348 536.14261 149.17856 -37.267709 1496.517 -330.15348 0 98100 -330.16711 -330.16711 18.613505 -32.49321 64.49303 23.840694 -330.16711 0 98200 -330.16786 -330.16786 1.8510077 3.7811145 4.9686447 -3.196736 -330.16786 0 98300 -330.16788 -330.16788 -1.2686711 -0.62258487 2.6636402 -5.8470687 -330.16788 0 98400 -330.16788 -330.16788 -0.16651564 -0.09639432 -0.43505682 0.031904224 -330.16788 0 98500 -330.16788 -330.16788 -0.0023883305 0.0030965604 -0.0085971235 -0.0016644284 -330.16788 0 98600 -330.16788 -330.16788 -0.0015190207 -0.0018578906 -0.00086506361 -0.0018341079 -330.16788 0 98700 -330.16788 -330.16788 -0.0016704598 -0.0015323645 -0.0021921775 -0.0012868373 -330.16788 0 98800 -330.16788 -330.16788 -3.0722324e-05 -0.00077634881 0.00032843374 0.0003557481 -330.16788 0 98900 -330.16788 -330.16788 5.2704649e-08 5.6030713e-08 3.4259093e-08 6.7824141e-08 -330.16788 0 99000 -330.16788 -330.16788 2.4233945e-09 1.0859909e-08 4.1839951e-08 -4.5429677e-08 -330.16788 0 99002 -330.16788 -330.16788 -6.8033269e-09 -6.7941901e-09 -7.5946846e-09 -6.0211059e-09 -330.16788 0 Loop time of 0.683436 on 1 procs for 922 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 = -330.153482523 -330.167880696 -330.167880696 Force two-norm initial, final = 1.9349 1.75082e-11 Force max component initial, final = 1.85431 9.41466e-12 Final line search alpha, max atom move = 1 9.41466e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57392 | 0.57392 | 0.57392 | 0.0 | 83.98 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 3.91 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 2.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.19 Other | | 0.06094 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 99002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99002 -330.05501 -330.05501 535.07076 102.16779 2.8960009 1500.1485 -330.05501 0 99100 -330.06891 -330.06891 -4.6907811 -7.9465475 -10.74953 4.6237343 -330.06891 0 99200 -330.06893 -330.06893 0.52451679 0.44575185 1.0742674 0.053531087 -330.06893 0 99300 -330.06893 -330.06893 -0.30163953 -0.18371638 -0.5811004 -0.14010182 -330.06893 0 99400 -330.06893 -330.06893 -0.03050619 -0.14662356 0.019127308 0.035977686 -330.06893 0 99500 -330.06893 -330.06893 -0.01666485 0.0048926914 -0.011175185 -0.043712056 -330.06893 0 99600 -330.06893 -330.06893 -7.1303415e-05 -3.1485858e-05 4.5654031e-05 -0.00022807842 -330.06893 0 99700 -330.06893 -330.06893 -4.2097011e-06 -2.410754e-05 1.3035832e-05 -1.5573948e-06 -330.06893 0 99800 -330.06893 -330.06893 2.8064569e-07 1.7295936e-07 3.2473435e-07 3.4424335e-07 -330.06893 0 99861 -330.06893 -330.06893 4.6041699e-08 5.9340089e-08 4.3597851e-08 3.5187157e-08 -330.06893 0 Loop time of 0.68817 on 1 procs for 859 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 = -330.055007991 -330.068930001 -330.068930001 Force two-norm initial, final = 1.93321 1.01576e-10 Force max component initial, final = 1.85951 7.36013e-11 Final line search alpha, max atom move = 1 7.36013e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57199 | 0.57199 | 0.57199 | 0.0 | 83.12 Neigh | 0.031091 | 0.031091 | 0.031091 | 0.0 | 4.52 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 3.05 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.11 Other | | 0.06316 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99861 -329.96263 -329.96263 512.87579 65.776329 27.343306 1445.5077 -329.96263 0 99900 -329.97485 -329.97485 -5.9121384 3.1170798 -18.277936 -2.575559 -329.97485 0 100000 -329.97511 -329.97511 1.0016329 -0.3159617 -0.77049189 4.0913522 -329.97511 0 100100 -329.97511 -329.97511 0.22355869 0.31523419 -0.42614007 0.78158195 -329.97511 0 100200 -329.97511 -329.97511 -0.070185572 -0.26984631 0.0030908452 0.056198748 -329.97511 0 100300 -329.97511 -329.97511 0.10374176 0.093270089 0.10588164 0.11207355 -329.97511 0 100400 -329.97511 -329.97511 -9.6108764e-05 0.00028993006 0.00032586572 -0.00090412207 -329.97511 0 100500 -329.97511 -329.97511 1.9277468e-06 -6.2958642e-05 4.4302983e-05 2.44389e-05 -329.97511 0 100590 -329.97511 -329.97511 -1.5013463e-08 -3.4448293e-07 -3.1174997e-07 6.1119251e-07 -329.97511 0 Loop time of 0.566018 on 1 procs for 729 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 = -329.962625814 -329.975113839 -329.975113839 Force two-norm initial, final = 1.85971 1.11919e-09 Force max component initial, final = 1.79249 7.57757e-10 Final line search alpha, max atom move = 1 7.57757e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 82.26 Neigh | 0.029743 | 0.029743 | 0.029743 | 0.0 | 5.25 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 3.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.05257 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 85 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 : 100590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100590 -329.87922 -329.87922 465.7966 26.659619 36.934684 1333.7955 -329.87922 0 100600 -329.8884 -329.8884 -145.54619 -190.05349 -115.96009 -130.62498 -329.8884 0 100700 -329.88963 -329.88963 -19.085361 -4.6802318 -27.275908 -25.299944 -329.88963 0 100800 -329.88964 -329.88964 0.89342733 -2.4742098 3.8074154 1.3470764 -329.88964 0 100900 -329.88964 -329.88964 0.46260897 0.24767132 1.1148254 0.025330195 -329.88964 0 101000 -329.88964 -329.88964 0.096803193 0.13567832 0.12795517 0.026776091 -329.88964 0 101100 -329.88964 -329.88964 0.0035668253 -0.0014636948 -0.00022360956 0.01238778 -329.88964 0 101200 -329.88964 -329.88964 7.6538122e-05 2.9084434e-05 4.2132301e-05 0.00015839763 -329.88964 0 101300 -329.88964 -329.88964 1.6115795e-05 2.9006174e-05 3.5670566e-06 1.5774155e-05 -329.88964 0 101400 -329.88964 -329.88964 9.1805578e-08 1.5130672e-07 1.8263369e-07 -5.8523672e-08 -329.88964 0 101437 -329.88964 -329.88964 -5.7785467e-09 1.3062537e-08 3.47977e-09 -3.3877947e-08 -329.88964 0 Loop time of 0.646819 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879220823 -329.889636496 -329.889636496 Force two-norm initial, final = 1.71397 6.74838e-11 Force max component initial, final = 1.65461 4.202e-11 Final line search alpha, max atom move = 1 4.202e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52958 | 0.52958 | 0.52958 | 0.0 | 81.87 Neigh | 0.039423 | 0.039423 | 0.039423 | 0.0 | 6.09 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 3.10 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.11 Other | | 0.05687 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101437 -329.80546 -329.80546 404.47158 -15.205904 35.352616 1193.268 -329.80546 0 101500 -329.81342 -329.81342 -26.178547 -29.909495 -6.6135773 -42.012569 -329.81342 0 101600 -329.81363 -329.81363 4.653456 4.8255232 3.2012246 5.9336202 -329.81363 0 101700 -329.81363 -329.81363 0.8879728 -0.04628755 0.77788912 1.9323168 -329.81363 0 101800 -329.81363 -329.81363 -0.65963057 -0.94565701 -0.36690302 -0.66633168 -329.81363 0 101900 -329.81363 -329.81363 -0.12725493 -0.045344273 -0.13023387 -0.20618664 -329.81363 0 101941 -329.81363 -329.81363 0.039186601 0.070188251 0.032238204 0.01513335 -329.81363 0 Loop time of 0.42513 on 1 procs for 504 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 = -329.805464162 -329.813634157 -329.813634157 Force two-norm initial, final = 1.53271 0.000123244 Force max component initial, final = 1.48083 8.71457e-05 Final line search alpha, max atom move = 1 8.71457e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33404 | 0.33404 | 0.33404 | 0.0 | 78.57 Neigh | 0.038619 | 0.038619 | 0.038619 | 0.0 | 9.08 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 3.32 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03781 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101941 -329.74124 -329.74124 339.61756 -46.776096 32.069651 1033.5591 -329.74124 0 102000 -329.74714 -329.74714 -6.0540713 -0.20961197 -11.305821 -6.6467812 -329.74714 0 102100 -329.74727 -329.74727 0.002052721 -0.038748753 0.070228656 -0.02532174 -329.74727 0 102200 -329.74727 -329.74727 0.46540004 0.28744548 0.78897289 0.31978175 -329.74727 0 102300 -329.74727 -329.74727 1.5420951 0.50743237 2.0619843 2.0568685 -329.74727 0 102400 -329.74727 -329.74727 0.30182083 0.69728216 0.1246556 0.083524725 -329.74727 0 102500 -329.74727 -329.74727 0.06985777 0.068605684 0.027035136 0.11393249 -329.74727 0 102600 -329.74727 -329.74727 0.16868046 0.010057959 0.2376873 0.25829613 -329.74727 0 102700 -329.74727 -329.74727 0.054252091 0.067010952 0.052489589 0.043255732 -329.74727 0 102800 -329.74727 -329.74727 0.0042959809 0.0052160433 0.0035501769 0.0041217226 -329.74727 0 102888 -329.74727 -329.74727 0.0012831567 0.00033312929 0.0014363529 0.0020799879 -329.74727 0 Loop time of 0.766644 on 1 procs for 947 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 = -329.741240463 -329.747271257 -329.747271257 Force two-norm initial, final = 1.3285 5.43637e-06 Force max component initial, final = 1.28305 2.58178e-06 Final line search alpha, max atom move = 1 2.58178e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63438 | 0.63438 | 0.63438 | 0.0 | 82.75 Neigh | 0.03679 | 0.03679 | 0.03679 | 0.0 | 4.80 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 3.11 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.12 Other | | 0.07051 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102888 -329.68637 -329.68637 281.89965 -57.678451 33.333385 870.04401 -329.68637 0 102900 -329.69012 -329.69012 -14.554961 -7.4674962 -25.224839 -10.972549 -329.69012 0 103000 -329.69057 -329.69057 -2.9336667 -2.8888917 -5.2955763 -0.61653227 -329.69057 0 103100 -329.69058 -329.69058 -1.950636 -3.3187304 -4.0288851 1.4957075 -329.69058 0 103200 -329.69058 -329.69058 -0.66934066 -0.58508654 -0.072913041 -1.3500224 -329.69058 0 103300 -329.69058 -329.69058 -0.13623855 -0.25564561 -0.3811439 0.22807386 -329.69058 0 103400 -329.69058 -329.69058 -0.11647993 -0.19763768 -0.084243073 -0.067559034 -329.69058 0 103500 -329.69058 -329.69058 0.020580559 0.027342489 -0.042522 0.076921189 -329.69058 0 103600 -329.69058 -329.69058 0.0053113163 0.0092936146 0.0015783444 0.0050619898 -329.69058 0 103700 -329.69058 -329.69058 5.1969874e-06 5.0039654e-06 4.2579447e-06 6.329052e-06 -329.69058 0 103800 -329.69058 -329.69058 -2.4222237e-08 1.5424688e-07 -1.5578861e-07 -7.1124981e-08 -329.69058 0 103900 -329.69058 -329.69058 5.4686299e-09 1.6374019e-08 1.8761718e-09 -1.8443009e-09 -329.69058 0 103902 -329.69058 -329.69058 -1.2846224e-08 -1.1627217e-08 -1.1180093e-08 -1.5731363e-08 -329.69058 0 Loop time of 0.775896 on 1 procs for 1014 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 = -329.68636622 -329.690577103 -329.690577103 Force two-norm initial, final = 1.1195 2.8446e-11 Force max component initial, final = 1.08037 1.95324e-11 Final line search alpha, max atom move = 1 1.95324e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65747 | 0.65747 | 0.65747 | 0.0 | 84.74 Neigh | 0.021823 | 0.021823 | 0.021823 | 0.0 | 2.81 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 2.96 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.13 Other | | 0.07241 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103902 -329.64104 -329.64104 222.19441 -55.814263 29.561611 692.83589 -329.64104 0 104000 -329.64375 -329.64375 2.5460023 2.5383415 2.3987664 2.7008988 -329.64375 0 104100 -329.64377 -329.64377 -1.6227184 -2.2598399 0.067682691 -2.675998 -329.64377 0 104200 -329.64377 -329.64377 -0.55567055 -1.0647378 -0.30988365 -0.29239026 -329.64377 0 104300 -329.64377 -329.64377 -0.10011262 -0.18790696 0.02118417 -0.13361508 -329.64377 0 104400 -329.64377 -329.64377 -0.16334111 -0.14902642 -0.11108586 -0.22991103 -329.64377 0 104500 -329.64377 -329.64377 -0.030566708 -0.050282815 -0.032397858 -0.0090194525 -329.64377 0 104600 -329.64377 -329.64377 -0.0075225351 -0.0055129833 0.00084757348 -0.017902195 -329.64377 0 104700 -329.64377 -329.64377 0.0016333639 0.00097795388 0.00048425117 0.0034378866 -329.64377 0 104740 -329.64377 -329.64377 -0.0018626142 -0.0024597442 -0.0023549518 -0.00077314649 -329.64377 0 Loop time of 0.64804 on 1 procs for 838 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 = -329.641035727 -329.643767516 -329.643767516 Force two-norm initial, final = 0.892622 4.36378e-06 Force max component initial, final = 0.860521 3.05599e-06 Final line search alpha, max atom move = 1 3.05599e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53783 | 0.53783 | 0.53783 | 0.0 | 82.99 Neigh | 0.028505 | 0.028505 | 0.028505 | 0.0 | 4.40 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 3.16 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.11 Other | | 0.06033 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104740 -329.60567 -329.60567 172.20576 -34.13435 25.677378 525.07426 -329.60567 0 104800 -329.60724 -329.60724 -1.7806996 -8.7134897 4.5666381 -1.1952472 -329.60724 0 104900 -329.60726 -329.60726 -1.071087 -1.0353634 -2.072362 -0.10553561 -329.60726 0 105000 -329.60726 -329.60726 -0.4903924 -0.25555462 -0.21229136 -1.0033312 -329.60726 0 105100 -329.60726 -329.60726 -0.010538904 0.04143792 -0.014509879 -0.058544753 -329.60726 0 105200 -329.60726 -329.60726 0.11739649 0.03265235 0.17535602 0.14418109 -329.60726 0 105300 -329.60726 -329.60726 0.019750072 0.0051321947 0.032631895 0.021486126 -329.60726 0 105400 -329.60726 -329.60726 0.07598833 -0.0016113362 0.14588372 0.083692603 -329.60726 0 105500 -329.60726 -329.60726 0.0048741257 0.0076516942 0.010584275 -0.0036135917 -329.60726 0 105600 -329.60726 -329.60726 0.00064818932 0.00054335466 0.00061822589 0.0007829874 -329.60726 0 105700 -329.60726 -329.60726 0.00037085004 -0.00053573922 0.00090493735 0.00074335197 -329.60726 0 105800 -329.60726 -329.60726 0.0021654195 0.0029652614 0.0013363457 0.0021946514 -329.60726 0 105900 -329.60726 -329.60726 -6.767036e-08 -3.6105646e-06 4.22196e-06 -8.1440647e-07 -329.60726 0 105901 -329.60726 -329.60726 4.5190358e-08 3.0298405e-06 -3.6192931e-06 7.2502366e-07 -329.60726 0 Loop time of 0.85535 on 1 procs for 1161 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 = -329.605670795 -329.607257018 -329.607257018 Force two-norm initial, final = 0.676026 8.75544e-09 Force max component initial, final = 0.652286 4.49672e-09 Final line search alpha, max atom move = 1 4.49672e-09 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73157 | 0.73157 | 0.73157 | 0.0 | 85.53 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 2.20 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 2.92 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.03 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.11 Other | | 0.07872 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 105901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105901 -329.581 -329.581 125.58189 -2.3496341 18.945325 360.14997 -329.581 0 106000 -329.58175 -329.58175 1.572435 0.74994276 2.9082853 1.0590768 -329.58175 0 106100 -329.58176 -329.58176 0.35588225 1.291296 0.52248896 -0.74613819 -329.58176 0 106200 -329.58176 -329.58176 0.18533305 0.028983035 0.39136982 0.1356463 -329.58176 0 106300 -329.58176 -329.58176 0.0086133448 0.034007321 0.0097409723 -0.017908259 -329.58176 0 106400 -329.58176 -329.58176 0.0078616689 0.0076882789 0.002380902 0.013515826 -329.58176 0 106500 -329.58176 -329.58176 0.00048591137 -0.00056892996 0.0015863499 0.00044031412 -329.58176 0 106600 -329.58176 -329.58176 0.00050291306 6.0112227e-05 0.00072438841 0.00072423856 -329.58176 0 106682 -329.58176 -329.58176 -3.5929663e-06 -2.6965451e-06 -5.8734487e-06 -2.2089052e-06 -329.58176 0 Loop time of 0.609396 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.580996373 -329.581755483 -329.581755483 Force two-norm initial, final = 0.46302 1.58984e-08 Force max component initial, final = 0.447475 7.29833e-09 Final line search alpha, max atom move = 1 7.29833e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50809 | 0.50809 | 0.50809 | 0.0 | 83.38 Neigh | 0.025484 | 0.025484 | 0.025484 | 0.0 | 4.18 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 3.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.12 Other | | 0.05643 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 106682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106682 -329.56789 -329.56789 73.532898 15.921242 10.438896 194.23856 -329.56789 0 106700 -329.56811 -329.56811 -28.649048 -21.034209 -24.422407 -40.490529 -329.56811 0 106800 -329.56812 -329.56812 -0.9399865 -0.45106838 -1.3776795 -0.99121159 -329.56812 0 106900 -329.56812 -329.56812 -0.42150381 -1.182642 0.042873852 -0.12474332 -329.56812 0 107000 -329.56812 -329.56812 -0.047475431 -0.029452075 -0.080857184 -0.032117034 -329.56812 0 107100 -329.56812 -329.56812 -0.048583126 -0.077172211 -0.063483176 -0.0050939912 -329.56812 0 107200 -329.56812 -329.56812 -0.021048358 0.0010054388 -0.052111387 -0.012039125 -329.56812 0 107300 -329.56812 -329.56812 -0.011244684 -0.0061921782 -0.023458076 -0.0040837982 -329.56812 0 107400 -329.56812 -329.56812 -0.048798486 -0.0706658 0.020315521 -0.096045178 -329.56812 0 107500 -329.56812 -329.56812 -0.0053729244 -0.0063940927 -0.0016143832 -0.0081102974 -329.56812 0 107600 -329.56812 -329.56812 -0.00059692123 -0.0014542928 -0.00079714725 0.00046067633 -329.56812 0 107700 -329.56812 -329.56812 -3.8310795e-05 -2.1916268e-05 3.8480783e-06 -9.6864195e-05 -329.56812 0 107800 -329.56812 -329.56812 -1.1075613e-06 1.3581237e-06 -3.5017978e-06 -1.1790099e-06 -329.56812 0 107822 -329.56812 -329.56812 -3.4742664e-09 -5.9275085e-09 1.8539884e-09 -6.3492789e-09 -329.56812 0 Loop time of 0.814885 on 1 procs for 1140 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 = -329.567893915 -329.568124308 -329.568124308 Force two-norm initial, final = 0.250846 2.48713e-11 Force max component initial, final = 0.241363 8.71692e-12 Final line search alpha, max atom move = 1 8.71692e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70461 | 0.70461 | 0.70461 | 0.0 | 86.47 Neigh | 0.0094006 | 0.0094006 | 0.0094006 | 0.0 | 1.15 Comm | 0.02381 | 0.02381 | 0.02381 | 0.0 | 2.92 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.12 Other | | 0.07585 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107822 -329.56692 -329.56692 6.9900086 3.1517643 -0.064660832 17.882922 -329.56692 0 107900 -329.56693 -329.56693 0.18758758 0.1462105 0.14879543 0.2677568 -329.56693 0 108000 -329.56693 -329.56693 0.19973725 0.052901567 0.2903684 0.25594179 -329.56693 0 108100 -329.56693 -329.56693 0.32890566 -0.012867389 0.24277568 0.75680869 -329.56693 0 108200 -329.56693 -329.56693 -0.15203867 -0.48490654 -0.060151248 0.088941786 -329.56693 0 108300 -329.56693 -329.56693 -0.070881922 0.062696321 -0.17238079 -0.1029613 -329.56693 0 108400 -329.56693 -329.56693 -0.0081965052 -0.0080153414 -0.012950359 -0.0036238147 -329.56693 0 108462 -329.56693 -329.56693 -0.016795183 0.0041154058 -0.025632132 -0.028868822 -329.56693 0 Loop time of 0.465365 on 1 procs for 640 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 = -329.566915113 -329.566931634 -329.566931634 Force two-norm initial, final = 0.0285992 5.46552e-05 Force max component initial, final = 0.022223 3.58751e-05 Final line search alpha, max atom move = 1 3.58751e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40145 | 0.40145 | 0.40145 | 0.0 | 86.27 Neigh | 0.0046439 | 0.0046439 | 0.0046439 | 0.0 | 1.00 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 3.14 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.04399 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 108462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108462 -329.57808 -329.57808 -60.44635 -14.800864 -11.147475 -155.39071 -329.57808 0 108500 -329.57823 -329.57823 0.40549044 -1.2402412 1.4198437 1.0368689 -329.57823 0 108600 -329.57824 -329.57824 -0.56105731 0.17724306 2.5442687 -4.4046837 -329.57824 0 108700 -329.57824 -329.57824 -0.21575562 -0.028589095 -0.37068876 -0.24798899 -329.57824 0 108800 -329.57824 -329.57824 -0.047420694 -0.1454624 0.071204765 -0.068004447 -329.57824 0 108900 -329.57824 -329.57824 -0.034837121 -0.057070301 -0.032015973 -0.01542509 -329.57824 0 109000 -329.57824 -329.57824 -0.015502253 -0.026485907 -0.0098507214 -0.010170129 -329.57824 0 109100 -329.57824 -329.57824 -0.0010029059 -0.0017234279 -0.0012606524 -2.4637587e-05 -329.57824 0 109200 -329.57824 -329.57824 0.00036720247 -0.00011244752 0.00061233383 0.00060172111 -329.57824 0 109300 -329.57824 -329.57824 1.1714274e-06 -1.0617577e-05 1.753842e-06 1.2378018e-05 -329.57824 0 109400 -329.57824 -329.57824 7.0200343e-08 8.3302287e-08 5.181561e-08 7.5483132e-08 -329.57824 0 109427 -329.57824 -329.57824 -7.1075048e-08 -8.7983426e-08 -7.7243117e-08 -4.7998602e-08 -329.57824 0 Loop time of 0.745175 on 1 procs for 965 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 = -329.578080097 -329.578238586 -329.578238586 Force two-norm initial, final = 0.201279 1.85334e-10 Force max component initial, final = 0.193104 1.09331e-10 Final line search alpha, max atom move = 1 1.09331e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6364 | 0.6364 | 0.6364 | 0.0 | 85.40 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 1.65 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 3.03 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.07278 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 109427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109427 -329.60098 -329.60098 -113.46401 -5.1965869 -21.152257 -314.04319 -329.60098 0 109500 -329.60159 -329.60159 -4.1981676 3.9097616 -3.5433225 -12.960942 -329.60159 0 109600 -329.60159 -329.60159 -1.4474482 -2.9611014 0.001155108 -1.3823984 -329.60159 0 109700 -329.6016 -329.6016 -0.46819853 -0.65601014 -0.97804657 0.22946114 -329.6016 0 109800 -329.6016 -329.6016 -0.4984469 -0.35675794 -0.91835158 -0.22023117 -329.6016 0 109900 -329.6016 -329.6016 -0.050746253 -0.031963453 -0.028056692 -0.092218613 -329.6016 0 110000 -329.6016 -329.6016 -0.022772875 0.015893288 -0.043765584 -0.040446327 -329.6016 0 110100 -329.6016 -329.6016 -0.014840631 -0.035818861 -0.0090028053 0.0002997739 -329.6016 0 110200 -329.6016 -329.6016 -0.0029089074 -0.0014227153 0.0014206749 -0.0087246817 -329.6016 0 110300 -329.6016 -329.6016 -0.0010037053 3.5785558e-05 -0.0020116056 -0.0010352959 -329.6016 0 110343 -329.6016 -329.6016 0.00029540428 -0.00014421817 0.0011836229 -0.00015319194 -329.6016 0 Loop time of 0.685699 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600977656 -329.601595323 -329.601595323 Force two-norm initial, final = 0.404211 1.50672e-06 Force max component initial, final = 0.39024 1.47067e-06 Final line search alpha, max atom move = 1 1.47067e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57869 | 0.57869 | 0.57869 | 0.0 | 84.39 Neigh | 0.020706 | 0.020706 | 0.020706 | 0.0 | 3.02 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 3.02 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.06465 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110343 -329.63486 -329.63486 -155.09482 24.015952 -28.315091 -460.98533 -329.63486 0 110400 -329.63619 -329.63619 2.6983667 -5.3122268 2.6381034 10.769224 -329.63619 0 110500 -329.63621 -329.63621 -0.52654461 -0.39391039 -1.0965844 -0.089138996 -329.63621 0 110600 -329.63621 -329.63621 -0.13175197 -0.078748339 -0.25795191 -0.058555665 -329.63621 0 110700 -329.63621 -329.63621 -0.71006389 -1.1740407 -0.41129484 -0.54485615 -329.63621 0 110800 -329.63621 -329.63621 0.058260887 -0.21143314 0.045948061 0.34026774 -329.63621 0 110900 -329.63621 -329.63621 0.00080077601 0.0029383477 0.002881043 -0.0034170626 -329.63621 0 110920 -329.63621 -329.63621 0.00025050131 -0.0094922878 -0.0044242543 0.014668046 -329.63621 0 Loop time of 0.424422 on 1 procs for 577 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 = -329.634860526 -329.636213273 -329.636213273 Force two-norm initial, final = 0.593643 2.26369e-05 Force max component initial, final = 0.572774 1.82256e-05 Final line search alpha, max atom move = 1 1.82256e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35114 | 0.35114 | 0.35114 | 0.0 | 82.73 Neigh | 0.020858 | 0.020858 | 0.020858 | 0.0 | 4.91 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 3.05 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.12 Other | | 0.03886 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110920 -329.6791 -329.6791 -196.06205 46.751523 -31.641754 -603.29592 -329.6791 0 111000 -329.68145 -329.68145 10.48321 6.6241639 7.8705973 16.954869 -329.68145 0 111100 -329.68146 -329.68146 0.31453603 -0.27542834 3.2949544 -2.0759179 -329.68146 0 111200 -329.68146 -329.68146 -0.55058344 -0.1125828 -0.23151713 -1.3076504 -329.68146 0 111300 -329.68146 -329.68146 0.14719497 0.25691978 -0.21052557 0.3951907 -329.68146 0 111400 -329.68146 -329.68146 0.017854243 -0.039705412 0.079283262 0.013984879 -329.68146 0 111500 -329.68146 -329.68146 0.014272817 0.0037639208 0.014468016 0.024586516 -329.68146 0 111600 -329.68146 -329.68146 -0.00091364147 -0.0003202124 -0.0003944271 -0.0020262849 -329.68146 0 111690 -329.68146 -329.68146 3.6108628e-06 -1.2355178e-05 -1.6478535e-05 3.9666302e-05 -329.68146 0 Loop time of 0.579126 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679097974 -329.681464308 -329.681464308 Force two-norm initial, final = 0.777524 8.95645e-08 Force max component initial, final = 0.749483 4.92808e-08 Final line search alpha, max atom move = 1 4.92808e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48328 | 0.48328 | 0.48328 | 0.0 | 83.45 Neigh | 0.023973 | 0.023973 | 0.023973 | 0.0 | 4.14 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 3.07 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.05329 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 111690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111690 -329.73348 -329.73348 -242.27131 51.904767 -31.778843 -746.93985 -329.73348 0 111700 -329.73653 -329.73653 259.48399 92.999705 257.76014 427.69213 -329.73653 0 111800 -329.73717 -329.73717 3.889067 1.5565401 7.9666065 2.1440544 -329.73717 0 111900 -329.73718 -329.73718 0.20379752 0.19528283 0.1965337 0.21957604 -329.73718 0 112000 -329.73718 -329.73718 0.022152152 0.048487673 0.062693964 -0.044725183 -329.73718 0 112100 -329.73718 -329.73718 0.0060849941 0.0066590838 -0.00081000905 0.012405908 -329.73718 0 112200 -329.73718 -329.73718 6.6903505e-06 2.116977e-05 1.7220269e-05 -1.8318988e-05 -329.73718 0 112300 -329.73718 -329.73718 7.1825204e-07 -8.913595e-06 4.3838125e-07 1.062997e-05 -329.73718 0 112400 -329.73718 -329.73718 3.870072e-09 5.4475293e-08 -3.1883694e-08 -1.0981383e-08 -329.73718 0 112488 -329.73718 -329.73718 -4.1152599e-09 1.4154754e-09 -5.8468729e-09 -7.9143822e-09 -329.73718 0 Loop time of 0.59282 on 1 procs for 798 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.733482744 -329.737177351 -329.737177351 Force two-norm initial, final = 0.96127 1.83369e-11 Force max component initial, final = 0.927757 9.83112e-12 Final line search alpha, max atom move = 1 9.83112e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49324 | 0.49324 | 0.49324 | 0.0 | 83.20 Neigh | 0.026477 | 0.026477 | 0.026477 | 0.0 | 4.47 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 3.07 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.11 Other | | 0.0541 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112488 -329.79824 -329.79824 -295.77038 37.841582 -33.314277 -891.83846 -329.79824 0 112500 -329.80292 -329.80292 72.493675 -54.551587 268.22987 3.8027397 -329.80292 0 112600 -329.80356 -329.80356 -1.2830724 -3.6338448 -3.3469453 3.1315728 -329.80356 0 112700 -329.80357 -329.80357 -1.5024655 -1.4590465 -2.8182789 -0.23007125 -329.80357 0 112800 -329.80357 -329.80357 -0.43884864 -1.0607909 0.52833836 -0.78409339 -329.80357 0 112900 -329.80357 -329.80357 0.0542425 0.051695213 0.051798094 0.059234193 -329.80357 0 113000 -329.80357 -329.80357 -0.006612543 0.015805624 -0.02777673 -0.0078665232 -329.80357 0 113100 -329.80357 -329.80357 -0.00014165669 -0.00016256978 -0.00012841179 -0.00013398849 -329.80357 0 113200 -329.80357 -329.80357 1.1767617e-06 9.3886264e-07 9.6502883e-07 1.6263936e-06 -329.80357 0 113266 -329.80357 -329.80357 -1.0579745e-08 1.6660146e-08 2.5205215e-08 -7.3604595e-08 -329.80357 0 Loop time of 0.571466 on 1 procs for 778 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 = -329.798244549 -329.803572774 -329.803572774 Force two-norm initial, final = 1.14524 1.52525e-10 Force max component initial, final = 1.10747 9.1412e-11 Final line search alpha, max atom move = 1 9.1412e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47048 | 0.47048 | 0.47048 | 0.0 | 82.33 Neigh | 0.030239 | 0.030239 | 0.030239 | 0.0 | 5.29 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 3.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.11 Other | | 0.05236 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113266 -329.87385 -329.87385 -347.80872 12.190481 -33.15329 -1022.4633 -329.87385 0 113300 -329.88078 -329.88078 -43.651669 -47.198933 -6.4613586 -77.294716 -329.88078 0 113400 -329.88107 -329.88107 5.5231274 11.803996 -1.1034415 5.8688277 -329.88107 0 113500 -329.88108 -329.88108 0.20498875 0.13970501 0.75850224 -0.283241 -329.88108 0 113600 -329.88108 -329.88108 -0.28637608 -0.12128256 -0.10731567 -0.63053 -329.88108 0 113700 -329.88108 -329.88108 -0.17839492 0.15707212 -0.41522196 -0.27703492 -329.88108 0 113800 -329.88108 -329.88108 0.067150667 0.074193286 0.039469855 0.087788861 -329.88108 0 113822 -329.88108 -329.88108 0.05854444 0.10877913 0.023967757 0.042886437 -329.88108 0 Loop time of 0.433919 on 1 procs for 556 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 = -329.873851094 -329.88107637 -329.88107637 Force two-norm initial, final = 1.31178 0.000149332 Force max component initial, final = 1.26932 0.000134976 Final line search alpha, max atom move = 1 0.000134976 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34114 | 0.34114 | 0.34114 | 0.0 | 78.62 Neigh | 0.039011 | 0.039011 | 0.039011 | 0.0 | 8.99 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 3.26 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.11 Other | | 0.03906 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113822 -329.96062 -329.96062 -391.56666 -19.193727 -31.032071 -1124.4742 -329.96062 0 113900 -329.96956 -329.96956 -3.3890923 1.3376231 0.0011832489 -11.506083 -329.96956 0 114000 -329.9697 -329.9697 -0.020021483 -0.012599922 0.59172539 -0.63918991 -329.9697 0 114100 -329.9697 -329.9697 -0.8120032 -1.1261056 -1.5915422 0.28163811 -329.9697 0 114200 -329.9697 -329.9697 -0.045167639 -0.092393177 -0.038469781 -0.0046399608 -329.9697 0 114300 -329.9697 -329.9697 -0.090348384 -0.30183769 0.082807917 -0.052015375 -329.9697 0 114400 -329.9697 -329.9697 0.027647948 0.099711153 -0.093522117 0.07675481 -329.9697 0 114500 -329.9697 -329.9697 0.022377432 -0.013518822 -0.023100934 0.10375205 -329.9697 0 114600 -329.9697 -329.9697 0.00016033828 0.0002411435 0.0004433764 -0.00020350507 -329.9697 0 114700 -329.9697 -329.9697 -3.2209627e-05 2.0305175e-06 -4.7070555e-06 -9.3952344e-05 -329.9697 0 114767 -329.9697 -329.9697 2.0501147e-07 -2.3196864e-06 -1.7656831e-06 4.7004039e-06 -329.9697 0 Loop time of 0.714765 on 1 procs for 945 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960616188 -329.9697027 -329.9697027 Force two-norm initial, final = 1.44381 8.0787e-09 Force max component initial, final = 1.3955 5.83426e-09 Final line search alpha, max atom move = 1 5.83426e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58811 | 0.58811 | 0.58811 | 0.0 | 82.28 Neigh | 0.037852 | 0.037852 | 0.037852 | 0.0 | 5.30 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 3.14 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.13 Other | | 0.06526 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114767 -330.05741 -330.05741 -422.19054 -50.988722 -26.465645 -1189.1172 -330.05741 0 114800 -330.06757 -330.06757 178.16066 254.78384 164.77994 114.9182 -330.06757 0 114900 -330.06803 -330.06803 -5.3801316 7.1323493 -18.105712 -5.1670317 -330.06803 0 115000 -330.06804 -330.06804 -0.61661144 -0.19407551 0.077303452 -1.7330623 -330.06804 0 115100 -330.06804 -330.06804 -0.48119748 -0.51225235 -0.44025667 -0.49108342 -330.06804 0 115200 -330.06804 -330.06804 -0.35578093 0.058494192 -0.80305308 -0.32278391 -330.06804 0 115300 -330.06804 -330.06804 -0.0023215125 -0.25314455 0.43420797 -0.18802796 -330.06804 0 115400 -330.06804 -330.06804 0.20563237 0.11502834 0.31105117 0.19081759 -330.06804 0 115500 -330.06804 -330.06804 0.015378222 0.0081171868 0.010394115 0.027623364 -330.06804 0 115600 -330.06804 -330.06804 -0.00050879664 -0.00064685697 -0.00048796085 -0.00039157209 -330.06804 0 115626 -330.06804 -330.06804 5.1568592e-05 -0.00012584819 0.00011628515 0.00016426882 -330.06804 0 Loop time of 0.704145 on 1 procs for 859 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 = -330.057407396 -330.068043388 -330.068043388 Force two-norm initial, final = 1.52982 3.68002e-07 Force max component initial, final = 1.47518 2.03825e-07 Final line search alpha, max atom move = 1 2.03825e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5653 | 0.5653 | 0.5653 | 0.0 | 80.28 Neigh | 0.051256 | 0.051256 | 0.051256 | 0.0 | 7.28 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 3.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.06381 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115626 -330.1609 -330.1609 -428.55788 -73.673852 -8.2405107 -1203.7593 -330.1609 0 115700 -330.17233 -330.17233 -5.0266456 -2.8527759 3.050082 -15.277243 -330.17233 0 115800 -330.17241 -330.17241 1.5183992 3.1971815 1.7580984 -0.4000824 -330.17241 0 115900 -330.17241 -330.17241 1.5855435 -0.82182517 2.8976194 2.6808364 -330.17241 0 116000 -330.17242 -330.17242 0.11621118 0.293344 -0.1057971 0.16108664 -330.17242 0 116100 -330.17242 -330.17242 0.02217633 0.036918096 -0.00068019034 0.030291083 -330.17242 0 116200 -330.17242 -330.17242 0.0050901448 0.014879719 0.001517136 -0.001126421 -330.17242 0 116300 -330.17242 -330.17242 0.0015485089 0.0026542807 -0.00010727371 0.0020985195 -330.17242 0 116306 -330.17242 -330.17242 0.0010970165 -0.00033513594 0.0017800088 0.0018461766 -330.17242 0 Loop time of 0.518891 on 1 procs for 680 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 = -330.160895797 -330.172415515 -330.172415515 Force two-norm initial, final = 1.55221 4.61368e-06 Force max component initial, final = 1.49278 2.28998e-06 Final line search alpha, max atom move = 1 2.28998e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41917 | 0.41917 | 0.41917 | 0.0 | 80.78 Neigh | 0.035434 | 0.035434 | 0.035434 | 0.0 | 6.83 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.11 Other | | 0.04704 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116306 -330.26523 -330.26523 -406.90822 -91.077034 29.258242 -1158.9059 -330.26523 0 116400 -330.27674 -330.27674 -1.1531873 -24.269113 10.662459 10.147092 -330.27674 0 116500 -330.2768 -330.2768 -0.96746263 -0.91557302 -0.87605743 -1.1107575 -330.2768 0 116600 -330.2768 -330.2768 0.14568446 0.053330853 0.21925923 0.1644633 -330.2768 0 116700 -330.2768 -330.2768 0.10396592 0.057547469 0.21284169 0.041508591 -330.2768 0 116800 -330.2768 -330.2768 -0.0015684999 -0.00058796119 -0.0032954705 -0.00082206785 -330.2768 0 116870 -330.2768 -330.2768 -0.00081526276 -0.00048617045 -0.000975516 -0.00098410182 -330.2768 0 Loop time of 0.455771 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265229407 -330.276802457 -330.276802457 Force two-norm initial, final = 1.49919 1.82159e-06 Force max component initial, final = 1.43664 1.2203e-06 Final line search alpha, max atom move = 1 1.2203e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35717 | 0.35717 | 0.35717 | 0.0 | 78.37 Neigh | 0.041442 | 0.041442 | 0.041442 | 0.0 | 9.09 Comm | 0.016205 | 0.016205 | 0.016205 | 0.0 | 3.56 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.04031 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116870 -330.36291 -330.36291 -374.4789 -129.10123 64.967071 -1059.3025 -330.36291 0 116900 -330.37279 -330.37279 3.3240644 9.8887286 -6.6464305 6.729895 -330.37279 0 117000 -330.37338 -330.37338 -4.1327993 5.8516877 -16.556307 -1.6937787 -330.37338 0 117100 -330.37339 -330.37339 -1.1142425 0.40054892 -2.2307045 -1.512572 -330.37339 0 117200 -330.37339 -330.37339 -0.33815824 -0.76871783 0.13807615 -0.38383303 -330.37339 0 117300 -330.37339 -330.37339 -0.057976206 -0.0065989441 -0.34963722 0.18230755 -330.37339 0 117400 -330.37339 -330.37339 0.0012643283 -0.0020158192 0.0031387917 0.0026700125 -330.37339 0 117500 -330.37339 -330.37339 0.001626781 -0.0004837904 0.0004592954 0.0049048379 -330.37339 0 117590 -330.37339 -330.37339 1.2342087e-06 2.8590589e-05 4.0246964e-05 -6.5134927e-05 -330.37339 0 Loop time of 0.55419 on 1 procs for 720 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362914493 -330.37338768 -330.37338768 Force two-norm initial, final = 1.37949 1.02503e-07 Force max component initial, final = 1.31274 8.07437e-08 Final line search alpha, max atom move = 1 8.07437e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4556 | 0.4556 | 0.4556 | 0.0 | 82.21 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 5.30 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 3.13 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.12 Other | | 0.0511 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117590 -330.44564 -330.44564 -310.30982 -167.81511 106.80202 -869.91636 -330.44564 0 117600 -330.45218 -330.45218 -159.65284 160.4219 -162.79751 -476.58291 -330.45218 0 117700 -330.45359 -330.45359 -17.525272 -21.792802 -14.12324 -16.659773 -330.45359 0 117800 -330.4536 -330.4536 -1.909239 -0.53821508 -4.234777 -0.95472498 -330.4536 0 117900 -330.4536 -330.4536 -0.78066654 -0.27235779 0.061209398 -2.1308512 -330.4536 0 118000 -330.4536 -330.4536 0.13079007 0.27359397 0.12556221 -0.0067859763 -330.4536 0 118100 -330.4536 -330.4536 0.19431839 0.19541033 0.40997521 -0.022430376 -330.4536 0 118200 -330.4536 -330.4536 0.19325698 -0.081711036 0.52692604 0.13455593 -330.4536 0 118300 -330.4536 -330.4536 -0.0034465696 0.0046608269 -0.014797922 -0.00020261311 -330.4536 0 118400 -330.4536 -330.4536 -0.080182146 -0.067904786 -0.094154396 -0.078487255 -330.4536 0 118500 -330.4536 -330.4536 7.4637132e-05 -0.091687263 0.04579515 0.046116024 -330.4536 0 118600 -330.4536 -330.4536 -0.011008443 -0.015156387 -0.014801461 -0.0030674814 -330.4536 0 118700 -330.4536 -330.4536 0.0045268729 0.0096264451 0.0057366467 -0.001782473 -330.4536 0 118800 -330.4536 -330.4536 3.0139337e-05 4.3601737e-05 3.3183947e-05 1.3632326e-05 -330.4536 0 118900 -330.4536 -330.4536 3.2155928e-06 1.7314414e-06 5.2703603e-06 2.6449768e-06 -330.4536 0 118908 -330.4536 -330.4536 -3.6341103e-07 2.7026704e-07 -1.6304917e-06 2.6999153e-07 -330.4536 0 Loop time of 0.99127 on 1 procs for 1318 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 = -330.445638808 -330.453604921 -330.453604921 Force two-norm initial, final = 1.15187 2.38136e-09 Force max component initial, final = 1.07772 2.01902e-09 Final line search alpha, max atom move = 1 2.01902e-09 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83656 | 0.83656 | 0.83656 | 0.0 | 84.39 Neigh | 0.027646 | 0.027646 | 0.027646 | 0.0 | 2.79 Comm | 0.030368 | 0.030368 | 0.030368 | 0.0 | 3.06 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.03 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.13 Other | | 0.09519 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118908 -330.50572 -330.50572 -203.93084 -186.56611 148.45161 -573.678 -330.50572 0 119000 -330.5098 -330.5098 14.55777 17.697118 -12.772394 38.748585 -330.5098 0 119100 -330.50986 -330.50986 0.78872266 1.6881244 0.30856583 0.36947772 -330.50986 0 119200 -330.50986 -330.50986 0.32122404 0.50853854 -1.7549354 2.210069 -330.50986 0 119300 -330.50986 -330.50986 0.099063186 0.013496154 0.08256842 0.20112498 -330.50986 0 119400 -330.50986 -330.50986 -0.1460299 -0.25363972 -0.40472997 0.22028 -330.50986 0 119500 -330.50986 -330.50986 0.00058994554 0.031366367 -0.019053015 -0.010543516 -330.50986 0 119555 -330.50986 -330.50986 -0.011342227 -0.025744992 -0.001432324 -0.0068493659 -330.50986 0 Loop time of 0.504991 on 1 procs for 647 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 = -330.505722425 -330.509859492 -330.509859492 Force two-norm initial, final = 0.800518 3.3189e-05 Force max component initial, final = 0.710536 3.18826e-05 Final line search alpha, max atom move = 1 3.18826e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40145 | 0.40145 | 0.40145 | 0.0 | 79.50 Neigh | 0.040167 | 0.040167 | 0.040167 | 0.0 | 7.95 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.11 Other | | 0.04649 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119555 -330.53862 -330.53862 -79.614056 -182.92772 183.61147 -239.52592 -330.53862 0 119600 -330.53948 -330.53948 1.8211623 6.0756002 2.5894447 -3.2015581 -330.53948 0 119700 -330.53952 -330.53952 -1.0085108 -2.2952532 -0.17293913 -0.55734008 -330.53952 0 119800 -330.53952 -330.53952 -1.933339 -2.1798182 -3.7989366 0.1787378 -330.53952 0 119900 -330.53952 -330.53952 -1.2460712 -0.27211574 -0.54869087 -2.9174069 -330.53952 0 120000 -330.53952 -330.53952 0.5357024 0.73108451 0.95556222 -0.079539536 -330.53952 0 120100 -330.53952 -330.53952 0.28367646 0.76436073 0.27817277 -0.19150412 -330.53952 0 120200 -330.53952 -330.53952 0.035324052 0.16969194 0.12620161 -0.18992139 -330.53952 0 120273 -330.53952 -330.53952 -0.00045497709 -0.0027283175 -0.00095055272 0.0023139389 -330.53952 0 Loop time of 0.537288 on 1 procs for 718 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 = -330.53862378 -330.539523181 -330.539523181 Force two-norm initial, final = 0.448069 1.25174e-05 Force max component initial, final = 0.296613 3.37892e-06 Final line search alpha, max atom move = 1 3.37892e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45186 | 0.45186 | 0.45186 | 0.0 | 84.10 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 3.28 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 3.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.11 Other | | 0.05078 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120273 -330.54549 -330.54549 -9.0408262 -201.42954 207.69357 -33.386511 -330.54549 0 120300 -330.54559 -330.54559 0.18114108 0.39412941 0.45090775 -0.30161392 -330.54559 0 120400 -330.54559 -330.54559 -0.31589169 -1.1840989 1.0015524 -0.76512867 -330.54559 0 120500 -330.54559 -330.54559 0.058396437 -0.010841526 0.08284362 0.10318722 -330.54559 0 120600 -330.54559 -330.54559 -0.016677902 -0.015101028 -0.012642328 -0.022290349 -330.54559 0 120700 -330.54559 -330.54559 -0.0015355744 -0.0016646609 -0.0010716721 -0.0018703902 -330.54559 0 120800 -330.54559 -330.54559 -1.3314024e-05 -4.1503755e-06 -7.032761e-06 -2.8758937e-05 -330.54559 0 120900 -330.54559 -330.54559 -5.7582745e-07 5.5984969e-07 1.8293258e-06 -4.1166579e-06 -330.54559 0 120979 -330.54559 -330.54559 -1.8481091e-08 -1.8401213e-08 -2.0148324e-08 -1.6893736e-08 -330.54559 0 Loop time of 0.498169 on 1 procs for 706 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 = -330.545485303 -330.545593131 -330.545593131 Force two-norm initial, final = 0.361233 4.14386e-11 Force max component initial, final = 0.257174 2.49407e-11 Final line search alpha, max atom move = 1 2.49407e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43273 | 0.43273 | 0.43273 | 0.0 | 86.87 Neigh | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.45 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 3.05 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.13 Other | | 0.04723 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 120979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120979 -330.52842 -330.52842 44.587386 9.2823953 -11.716526 136.19629 -330.52842 0 121000 -330.52864 -330.52864 -0.53201206 -20.533909 7.4756029 11.46227 -330.52864 0 121100 -330.52865 -330.52865 2.0134198 3.8279509 0.99700674 1.2153017 -330.52865 0 121200 -330.52866 -330.52866 0.51333283 -0.35229761 0.29752683 1.5947693 -330.52866 0 121300 -330.52866 -330.52866 -0.0079709077 0.058349411 -0.16014294 0.077880801 -330.52866 0 121400 -330.52866 -330.52866 -1.4890035e-06 1.7116555e-07 6.1214134e-06 -1.0759589e-05 -330.52866 0 121407 -330.52866 -330.52866 -2.6510082e-07 1.8936091e-05 -2.0886026e-05 1.1546333e-06 -330.52866 0 Loop time of 0.314257 on 1 procs for 428 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 = -330.528421609 -330.528655481 -330.528655481 Force two-norm initial, final = 0.178418 4.0942e-08 Force max component initial, final = 0.168642 2.58639e-08 Final line search alpha, max atom move = 1 2.58639e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26747 | 0.26747 | 0.26747 | 0.0 | 85.11 Neigh | 0.0076296 | 0.0076296 | 0.0076296 | 0.0 | 2.43 Comm | 0.0093656 | 0.0093656 | 0.0093656 | 0.0 | 2.98 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.13 Other | | 0.0293 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 121407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121407 -330.51083 -330.51083 84.891076 -209.98138 239.03212 225.62248 -330.51083 0 121500 -330.51144 -330.51144 0.32196504 0.30712177 0.32216934 0.33660402 -330.51144 0 121600 -330.51144 -330.51144 0.074161045 -0.14924436 0.1674796 0.2042479 -330.51144 0 121700 -330.51144 -330.51144 0.19635364 0.40708633 0.20028005 -0.018305462 -330.51144 0 121800 -330.51144 -330.51144 -0.36451613 0.12154417 -0.49269212 -0.72240045 -330.51144 0 121900 -330.51144 -330.51144 -0.0021429393 0.004783998 -0.012308819 0.0010960035 -330.51144 0 122000 -330.51144 -330.51144 -0.00043174151 -0.0019550336 0.0011071237 -0.00044731464 -330.51144 0 122013 -330.51144 -330.51144 0.0011645774 0.0023935703 0.0014499057 -0.00034974372 -330.51144 0 Loop time of 0.471056 on 1 procs for 606 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 = -330.51082588 -330.511443172 -330.511443172 Force two-norm initial, final = 0.49114 3.58646e-06 Force max component initial, final = 0.295987 2.9651e-06 Final line search alpha, max atom move = 1 2.9651e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40204 | 0.40204 | 0.40204 | 0.0 | 85.35 Neigh | 0.0096781 | 0.0096781 | 0.0096781 | 0.0 | 2.05 Comm | 0.014447 | 0.014447 | 0.014447 | 0.0 | 3.07 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.13 Other | | 0.04417 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 122013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122013 -330.47891 -330.47891 138.96015 -211.83723 251.78059 376.9371 -330.47891 0 122100 -330.48028 -330.48028 -16.022342 12.778004 -38.421393 -22.423637 -330.48028 0 122200 -330.48029 -330.48029 0.56838349 1.1227611 0.66466699 -0.082277601 -330.48029 0 122300 -330.48029 -330.48029 0.33264066 0.2897085 0.66327377 0.044939713 -330.48029 0 122400 -330.48029 -330.48029 0.0095780754 0.0039861147 0.0057804662 0.018967645 -330.48029 0 122500 -330.48029 -330.48029 -0.0068937372 -0.0079219842 -0.002062631 -0.010696596 -330.48029 0 122600 -330.48029 -330.48029 -0.01854666 -0.041965097 0.036046837 -0.04972172 -330.48029 0 122608 -330.48029 -330.48029 -0.024208103 -0.040086864 -0.012224529 -0.020312915 -330.48029 0 Loop time of 0.471347 on 1 procs for 595 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 = -330.478909689 -330.480292309 -330.480292309 Force two-norm initial, final = 0.63621 6.38893e-05 Force max component initial, final = 0.466779 4.9663e-05 Final line search alpha, max atom move = 1 4.9663e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39601 | 0.39601 | 0.39601 | 0.0 | 84.02 Neigh | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.43 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 3.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.04436 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 122608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122608 -330.4398 -330.4398 155.11951 -201.96012 235.22272 432.09593 -330.4398 0 122700 -330.44148 -330.44148 -1.8025628 -2.7731319 -0.79403334 -1.8405233 -330.44148 0 122800 -330.44149 -330.44149 -2.0505313 -1.440483 -1.5128799 -3.198231 -330.44149 0 122900 -330.44149 -330.44149 -1.5672755 -0.36063316 -1.4165073 -2.9246861 -330.44149 0 123000 -330.44149 -330.44149 -0.5875979 -0.68491459 -0.74164994 -0.33622916 -330.44149 0 123100 -330.44149 -330.44149 0.038037659 0.087866464 -0.06699447 0.093240983 -330.44149 0 123200 -330.44149 -330.44149 -0.024041985 -0.042083927 -0.042194975 0.012152948 -330.44149 0 123300 -330.44149 -330.44149 -0.0063353303 -0.033178166 -0.011249281 0.025421456 -330.44149 0 123400 -330.44149 -330.44149 0.0096197769 0.0089123665 0.0089902149 0.010956749 -330.44149 0 123500 -330.44149 -330.44149 2.6758316e-05 2.0560179e-05 3.5030449e-05 2.4684321e-05 -330.44149 0 123600 -330.44149 -330.44149 -1.0135872e-09 1.8847571e-09 -7.1203916e-09 2.1948728e-09 -330.44149 0 123613 -330.44149 -330.44149 7.1483127e-10 -1.2251347e-08 2.8681413e-10 1.4109026e-08 -330.44149 0 Loop time of 0.767916 on 1 procs for 1005 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 = -330.439800662 -330.441488463 -330.441488463 Force two-norm initial, final = 0.678954 2.45054e-11 Force max component initial, final = 0.53513 1.74708e-11 Final line search alpha, max atom move = 1 1.74708e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64678 | 0.64678 | 0.64678 | 0.0 | 84.22 Neigh | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.24 Comm | 0.023817 | 0.023817 | 0.023817 | 0.0 | 3.10 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.11 Other | | 0.07143 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123613 -330.39918 -330.39918 150.81516 -171.67769 202.93248 421.1907 -330.39918 0 123700 -330.40074 -330.40074 -0.70945187 -0.41487398 0.1031333 -1.8166149 -330.40074 0 123800 -330.40075 -330.40075 -1.1740944 -0.013253106 -0.67872746 -2.8303026 -330.40075 0 123900 -330.40075 -330.40075 0.13197794 0.032996724 0.20903936 0.15389773 -330.40075 0 124000 -330.40075 -330.40075 -0.10178225 -0.059771041 -0.1447312 -0.10084451 -330.40075 0 124100 -330.40075 -330.40075 -0.082204952 -0.099989677 -0.09942579 -0.047199389 -330.40075 0 124200 -330.40075 -330.40075 -0.0015532441 -0.00087183612 -0.003145454 -0.00064244211 -330.40075 0 124272 -330.40075 -330.40075 -0.0013908981 -0.0018829299 -0.003008346 0.00071858162 -330.40075 0 Loop time of 0.536544 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399182016 -330.40074859 -330.40074859 Force two-norm initial, final = 0.637442 4.75045e-06 Force max component initial, final = 0.521675 3.726e-06 Final line search alpha, max atom move = 1 3.726e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4338 | 0.4338 | 0.4338 | 0.0 | 80.85 Neigh | 0.036548 | 0.036548 | 0.036548 | 0.0 | 6.81 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 3.17 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.04846 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124272 -330.36165 -330.36165 139.64631 -114.302 164.33938 368.90156 -330.36165 0 124300 -330.36277 -330.36277 20.332533 23.74678 40.141352 -2.8905315 -330.36277 0 124400 -330.36282 -330.36282 3.2881765 3.3426128 9.278385 -2.7564683 -330.36282 0 124500 -330.36283 -330.36283 -0.3195119 -0.37479743 -0.39177368 -0.19196461 -330.36283 0 124600 -330.36283 -330.36283 0.12034342 -0.015124299 0.14213929 0.23401528 -330.36283 0 124700 -330.36283 -330.36283 0.053610651 -0.071984903 0.11040429 0.12241257 -330.36283 0 124800 -330.36283 -330.36283 0.0012952213 0.0027215639 0.00078602167 0.00037807833 -330.36283 0 124900 -330.36283 -330.36283 0.0038678569 0.0046859504 0.0068023154 0.00011530491 -330.36283 0 125000 -330.36283 -330.36283 2.943752e-06 -9.8152707e-05 2.5701314e-05 8.1282649e-05 -330.36283 0 125040 -330.36283 -330.36283 6.8360439e-07 -3.4307742e-06 -5.299316e-06 1.0780903e-05 -330.36283 0 Loop time of 0.605854 on 1 procs for 768 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 = -330.361646459 -330.362833047 -330.362833047 Force two-norm initial, final = 0.538729 1.7682e-08 Force max component initial, final = 0.456957 1.3353e-08 Final line search alpha, max atom move = 1 1.3353e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49445 | 0.49445 | 0.49445 | 0.0 | 81.61 Neigh | 0.037913 | 0.037913 | 0.037913 | 0.0 | 6.26 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 3.09 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.05388 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125040 -330.33096 -330.33096 122.36263 -39.835418 121.24736 285.67595 -330.33096 0 125100 -330.33167 -330.33167 -3.305795 -6.590383 3.1331338 -6.4601357 -330.33167 0 125200 -330.33168 -330.33168 -0.89847842 -0.18463256 -2.3972714 -0.11353128 -330.33168 0 125300 -330.33168 -330.33168 -1.3705218 -1.4671569 -0.79479649 -1.8496119 -330.33168 0 125400 -330.33168 -330.33168 0.36901453 0.37201132 0.36352378 0.37150851 -330.33168 0 125500 -330.33168 -330.33168 0.15365502 0.12748472 0.071721943 0.26175838 -330.33168 0 125600 -330.33168 -330.33168 0.065903839 0.15058851 -0.03904589 0.086168899 -330.33168 0 125700 -330.33168 -330.33168 0.1233668 0.15978611 0.14115343 0.069160864 -330.33168 0 125800 -330.33168 -330.33168 -0.055372134 -0.15787422 0.0089968719 -0.01723905 -330.33168 0 125900 -330.33168 -330.33168 -0.013313035 -0.024682452 -0.008262548 -0.0069941032 -330.33168 0 126000 -330.33168 -330.33168 -0.007182436 0.012996328 -0.013130368 -0.021413268 -330.33168 0 126100 -330.33168 -330.33168 -0.00078452603 -0.0016632272 -0.00951243 0.0088220792 -330.33168 0 126116 -330.33168 -330.33168 -0.0020498965 -0.0017956062 -0.0025854019 -0.0017686813 -330.33168 0 Loop time of 0.762285 on 1 procs for 1076 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 = -330.330958586 -330.331680591 -330.331680591 Force two-norm initial, final = 0.403204 7.12227e-06 Force max component initial, final = 0.353898 3.20303e-06 Final line search alpha, max atom move = 1 3.20303e-06 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6528 | 0.6528 | 0.6528 | 0.0 | 85.64 Neigh | 0.015394 | 0.015394 | 0.015394 | 0.0 | 2.02 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 3.13 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Other | | 0.06904 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 126116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126116 -330.30987 -330.30987 88.619835 13.299968 73.661815 178.89772 -330.30987 0 126200 -330.31018 -330.31018 -4.9966657 -4.610784 -2.058057 -8.3211561 -330.31018 0 126300 -330.31018 -330.31018 0.13694461 -0.12280923 0.12730667 0.40633641 -330.31018 0 126400 -330.31018 -330.31018 -0.092437592 -0.18763224 -0.48207391 0.39239338 -330.31018 0 126500 -330.31018 -330.31018 -0.063491592 -0.031085259 0.10892743 -0.26831695 -330.31018 0 126600 -330.31018 -330.31018 -0.17663906 -0.18887975 -0.15476997 -0.18626745 -330.31018 0 126700 -330.31018 -330.31018 -0.1286328 -0.08178675 -0.14038233 -0.16372933 -330.31018 0 126800 -330.31018 -330.31018 -0.055641002 -0.044474918 -0.069986744 -0.052461346 -330.31018 0 126900 -330.31018 -330.31018 0.0027100115 -0.00015070756 -0.0011868385 0.0094675807 -330.31018 0 127000 -330.31018 -330.31018 0.00032670355 0.00034986596 0.00032916599 0.00030107869 -330.31018 0 127100 -330.31018 -330.31018 0.00014738707 -4.0886592e-05 0.00029154807 0.00019149975 -330.31018 0 127184 -330.31018 -330.31018 -5.0823217e-05 -8.9990478e-05 -0.00013040931 6.7930135e-05 -330.31018 0 Loop time of 0.823643 on 1 procs for 1068 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 = -330.30987169 -330.310178661 -330.310178661 Force two-norm initial, final = 0.251125 2.13994e-07 Force max component initial, final = 0.22164 1.61578e-07 Final line search alpha, max atom move = 1 1.61578e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70688 | 0.70688 | 0.70688 | 0.0 | 85.82 Neigh | 0.01379 | 0.01379 | 0.01379 | 0.0 | 1.67 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 2.94 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.12 Other | | 0.07755 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 127184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127184 -330.29977 -330.29977 28.131626 12.254436 21.125094 51.015347 -330.29977 0 127200 -330.29981 -330.29981 -7.9941723 -22.590987 1.8101305 -3.2016599 -330.29981 0 127300 -330.29982 -330.29982 0.21985324 0.30370946 1.5175584 -1.1617081 -330.29982 0 127400 -330.29982 -330.29982 0.49347965 1.2556245 0.48025521 -0.25544076 -330.29982 0 127500 -330.29982 -330.29982 -0.0090318337 0.0077200688 -0.051694723 0.016879153 -330.29982 0 127523 -330.29982 -330.29982 0.0319501 0.035464904 -0.023134554 0.083519949 -330.29982 0 Loop time of 0.27581 on 1 procs for 339 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 = -330.299770504 -330.29981801 -330.29981801 Force two-norm initial, final = 0.0760101 0.000119205 Force max component initial, final = 0.0632082 0.000103482 Final line search alpha, max atom move = 1 0.000103482 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23699 | 0.23699 | 0.23699 | 0.0 | 85.92 Neigh | 0.0038719 | 0.0038719 | 0.0038719 | 0.0 | 1.40 Comm | 0.0080514 | 0.0080514 | 0.0080514 | 0.0 | 2.92 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.12 Other | | 0.02651 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127523 -330.30097 -330.30097 -46.358113 -21.908252 -32.726231 -84.439857 -330.30097 0 127600 -330.30102 -330.30102 -0.37329749 -0.381955 0.79827751 -1.536215 -330.30102 0 127700 -330.30102 -330.30102 0.30543371 1.0318032 1.2660245 -1.3815265 -330.30102 0 127800 -330.30102 -330.30102 -0.10146411 -0.14421951 -0.011836481 -0.14833634 -330.30102 0 127900 -330.30102 -330.30102 -0.025733724 -0.038622871 -0.051616185 0.013037884 -330.30102 0 128000 -330.30102 -330.30102 0.031820427 0.021041704 0.039182039 0.035237539 -330.30102 0 128072 -330.30102 -330.30102 0.016925833 0.024677334 0.0043222559 0.02177791 -330.30102 0 Loop time of 0.436604 on 1 procs for 549 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 = -330.30097047 -330.301022695 -330.301022695 Force two-norm initial, final = 0.118483 4.31109e-05 Force max component initial, final = 0.104624 3.0575e-05 Final line search alpha, max atom move = 1 3.0575e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37041 | 0.37041 | 0.37041 | 0.0 | 84.84 Neigh | 0.011937 | 0.011937 | 0.011937 | 0.0 | 2.73 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 2.96 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04071 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 128072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128072 -330.31331 -330.31331 -110.38805 -34.094115 -84.247467 -212.82256 -330.31331 0 128100 -330.31361 -330.31361 -13.439268 -2.6828266 -14.717939 -22.91704 -330.31361 0 128200 -330.31363 -330.31363 2.0241598 1.5487683 3.0206506 1.5030605 -330.31363 0 128300 -330.31364 -330.31364 0.097663653 0.57281184 -1.0692552 0.78943435 -330.31364 0 128400 -330.31364 -330.31364 -0.64031288 -0.78289717 -0.56901089 -0.56903059 -330.31364 0 128500 -330.31364 -330.31364 0.31176464 0.44315351 0.25875288 0.23338752 -330.31364 0 128600 -330.31364 -330.31364 -0.025071813 -0.20342038 0.23075879 -0.10255385 -330.31364 0 128700 -330.31364 -330.31364 0.0064102222 0.11830382 -0.15961286 0.060539711 -330.31364 0 128800 -330.31364 -330.31364 -0.00031321845 0.033714998 0.016104208 -0.050758861 -330.31364 0 128900 -330.31364 -330.31364 -0.00048993919 0.0020389258 -0.0022681928 -0.0012405506 -330.31364 0 129000 -330.31364 -330.31364 -2.6625192e-05 -2.7875825e-05 -2.6440822e-05 -2.5558929e-05 -330.31364 0 129100 -330.31364 -330.31364 -5.2328821e-06 -5.7922152e-06 -4.9696264e-06 -4.9368048e-06 -330.31364 0 129200 -330.31364 -330.31364 -3.9229763e-07 -7.8880395e-07 -4.9466267e-07 1.0657371e-07 -330.31364 0 129261 -330.31364 -330.31364 6.7615036e-09 8.1875819e-09 8.0920305e-09 4.0048984e-09 -330.31364 0 Loop time of 0.923155 on 1 procs for 1189 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 = -330.313305367 -330.313635296 -330.313635296 Force two-norm initial, final = 0.295115 1.92589e-11 Force max component initial, final = 0.263683 1.01434e-11 Final line search alpha, max atom move = 1 1.01434e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79099 | 0.79099 | 0.79099 | 0.0 | 85.68 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 1.84 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 2.93 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.12 Other | | 0.08679 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129261 -330.33584 -330.33584 -147.09504 5.1550429 -129.18624 -317.25391 -330.33584 0 129300 -330.33657 -330.33657 22.382608 29.053798 22.905466 15.188558 -330.33657 0 129400 -330.33661 -330.33661 1.2712384 2.2823342 0.57671549 0.95466547 -330.33661 0 129500 -330.33661 -330.33661 -0.13575316 -0.19569546 -0.13668642 -0.074877605 -330.33661 0 129600 -330.33661 -330.33661 0.049483681 0.025714186 0.086055726 0.03668113 -330.33661 0 129700 -330.33661 -330.33661 0.042614127 0.071309965 0.073234085 -0.016701669 -330.33661 0 129800 -330.33661 -330.33661 -0.0026246883 -0.0036495352 -0.0048045708 0.00058004107 -330.33661 0 129900 -330.33661 -330.33661 -1.9605271e-05 6.9980968e-05 1.217877e-05 -0.00014097555 -330.33661 0 130000 -330.33661 -330.33661 1.0818653e-05 1.0129084e-05 1.1188451e-05 1.1138423e-05 -330.33661 0 130093 -330.33661 -330.33661 -1.5929375e-08 -2.4345705e-08 -5.3231045e-08 2.9788624e-08 -330.33661 0 Loop time of 0.672103 on 1 procs for 832 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 = -330.335836923 -330.336612331 -330.336612331 Force two-norm initial, final = 0.437463 8.21582e-11 Force max component initial, final = 0.393036 6.59393e-11 Final line search alpha, max atom move = 1 6.59393e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56144 | 0.56144 | 0.56144 | 0.0 | 83.54 Neigh | 0.027371 | 0.027371 | 0.027371 | 0.0 | 4.07 Comm | 0.020248 | 0.020248 | 0.020248 | 0.0 | 3.01 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.0621 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130093 -330.36639 -330.36639 -165.95528 72.083372 -168.73806 -401.21114 -330.36639 0 130100 -330.36737 -330.36737 -32.684865 48.284839 -87.866174 -58.47326 -330.36737 0 130200 -330.36767 -330.36767 2.7027888 2.4807996 2.4187129 3.2088538 -330.36767 0 130300 -330.36769 -330.36769 -0.71218011 -0.27125926 -0.88671799 -0.97856307 -330.36769 0 130400 -330.36769 -330.36769 -0.12167825 -0.12816712 0.62662553 -0.86349316 -330.36769 0 130500 -330.36769 -330.36769 0.14309079 0.11071935 0.19510054 0.12345248 -330.36769 0 130600 -330.36769 -330.36769 -0.026196189 -0.093928228 -0.026527695 0.041867357 -330.36769 0 130700 -330.36769 -330.36769 0.0011306959 -0.048369304 0.016355761 0.035405631 -330.36769 0 130717 -330.36769 -330.36769 -0.0068287185 -0.028708631 -0.011914204 0.02013668 -330.36769 0 Loop time of 0.51222 on 1 procs for 624 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 = -330.366390988 -330.367686018 -330.367686018 Force two-norm initial, final = 0.562682 6.63567e-05 Force max component initial, final = 0.49699 3.55522e-05 Final line search alpha, max atom move = 1 3.55522e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42589 | 0.42589 | 0.42589 | 0.0 | 83.15 Neigh | 0.023271 | 0.023271 | 0.023271 | 0.0 | 4.54 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.01 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.11 Other | | 0.04694 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130717 -330.40187 -330.40187 -179.92493 127.79249 -204.07166 -463.49564 -330.40187 0 130800 -330.40366 -330.40366 45.185822 21.488464 73.2034 40.865602 -330.40366 0 130900 -330.40367 -330.40367 -1.0966915 -1.2030428 -1.7491539 -0.33787783 -330.40367 0 131000 -330.40367 -330.40367 -0.79159455 -4.0981462 1.4085943 0.31476818 -330.40367 0 131100 -330.40367 -330.40367 0.029629969 0.03284869 0.011487222 0.044553994 -330.40367 0 131200 -330.40367 -330.40367 0.010628525 0.051117832 -0.014624736 -0.0046075218 -330.40367 0 131250 -330.40367 -330.40367 0.0017977923 0.0020233313 0.00085709244 0.0025129533 -330.40367 0 Loop time of 0.407388 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401870316 -330.403673768 -330.403673768 Force two-norm initial, final = 0.664858 4.52407e-06 Force max component initial, final = 0.574067 3.11289e-06 Final line search alpha, max atom move = 1 3.11289e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33616 | 0.33616 | 0.33616 | 0.0 | 82.52 Neigh | 0.020211 | 0.020211 | 0.020211 | 0.0 | 4.96 Comm | 0.013611 | 0.013611 | 0.013611 | 0.0 | 3.34 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.11 Other | | 0.03689 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 131250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131250 -330.4385 -330.4385 -188.56329 160.94166 -236.11172 -490.5198 -330.4385 0 131300 -330.44046 -330.44046 -46.246467 -15.416907 -62.824295 -60.498201 -330.44046 0 131400 -330.44056 -330.44056 8.8675711 15.289225 2.907976 8.405512 -330.44056 0 131500 -330.44056 -330.44056 -0.17313123 0.16322958 -0.2897952 -0.39282808 -330.44056 0 131600 -330.44056 -330.44056 -0.032740561 -0.034746423 -0.019009417 -0.044465843 -330.44056 0 131700 -330.44056 -330.44056 0.015540228 0.0080487839 0.015399646 0.023172253 -330.44056 0 131702 -330.44056 -330.44056 0.020399021 0.092572717 -0.059362035 0.027986381 -330.44056 0 Loop time of 0.367817 on 1 procs for 452 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 = -330.438499892 -330.440563654 -330.440563654 Force two-norm initial, final = 0.721191 0.000142565 Force max component initial, final = 0.607446 0.000114588 Final line search alpha, max atom move = 1 0.000114588 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2933 | 0.2933 | 0.2933 | 0.0 | 79.74 Neigh | 0.030686 | 0.030686 | 0.030686 | 0.0 | 8.34 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 3.11 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.03189 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131702 -330.47111 -330.47111 -175.3672 182.6674 -258.10166 -450.66735 -330.47111 0 131800 -330.47297 -330.47297 -1.7071857 -1.5568486 -5.1154407 1.5507321 -330.47297 0 131900 -330.473 -330.473 -0.073440691 0.18560371 -1.6004052 1.1944794 -330.473 0 132000 -330.473 -330.473 0.05628281 0.072102508 0.064930791 0.03181513 -330.473 0 132100 -330.473 -330.473 -0.00039038716 -0.0085954734 0.011907544 -0.0044832325 -330.473 0 132200 -330.473 -330.473 -0.001221405 -0.0017274939 -0.00049027423 -0.0014464468 -330.473 0 132300 -330.473 -330.473 4.1496744e-05 0.00041209609 -0.00048517002 0.00019756416 -330.473 0 132378 -330.473 -330.473 9.3067073e-05 9.553214e-05 7.6117089e-05 0.00010755199 -330.473 0 Loop time of 0.501536 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471110219 -330.472998582 -330.472998582 Force two-norm initial, final = 0.697651 2.0638e-07 Force max component initial, final = 0.55801 1.33192e-07 Final line search alpha, max atom move = 1 1.33192e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41799 | 0.41799 | 0.41799 | 0.0 | 83.34 Neigh | 0.023073 | 0.023073 | 0.023073 | 0.0 | 4.60 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.04452 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132378 -330.49287 -330.49287 -121.55879 203.14575 -258.89166 -308.93047 -330.49287 0 132400 -330.49379 -330.49379 -89.4377 -170.42997 -17.415264 -80.467868 -330.49379 0 132500 -330.49395 -330.49395 2.3380203 -3.5081782 4.122656 6.3995829 -330.49395 0 132600 -330.49396 -330.49396 -0.58168283 0.19038234 -0.83825304 -1.0971778 -330.49396 0 132700 -330.49396 -330.49396 -0.044321827 -0.061471284 -0.12515713 0.053662934 -330.49396 0 132800 -330.49396 -330.49396 -0.075344251 -0.11108176 -0.056798157 -0.058152834 -330.49396 0 132851 -330.49396 -330.49396 0.0013402479 -0.0049563438 -0.0027734863 0.011750574 -330.49396 0 Loop time of 0.389277 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492874886 -330.493958344 -330.493958344 Force two-norm initial, final = 0.568831 1.63377e-05 Force max component initial, final = 0.382456 1.4549e-05 Final line search alpha, max atom move = 1 1.4549e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31804 | 0.31804 | 0.31804 | 0.0 | 81.70 Neigh | 0.023136 | 0.023136 | 0.023136 | 0.0 | 5.94 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 3.13 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.11 Other | | 0.03539 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 132851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132851 -330.496 -330.496 -25.742274 219.81613 -236.11841 -60.924549 -330.496 0 132900 -330.49621 -330.49621 8.804297 6.456806 20.051292 -0.095206494 -330.49621 0 133000 -330.49621 -330.49621 1.819694 0.2843574 2.8734997 2.301225 -330.49621 0 133100 -330.49622 -330.49622 1.3768036 2.8547853 1.1754149 0.10021078 -330.49622 0 133200 -330.49622 -330.49622 0.52457287 0.76281747 -0.18312093 0.99402206 -330.49622 0 133300 -330.49622 -330.49622 1.7576683 3.8430027 -0.43059098 1.8605931 -330.49622 0 133400 -330.49622 -330.49622 0.91563161 0.034570973 0.60575204 2.1065718 -330.49622 0 133500 -330.49622 -330.49622 0.32607091 -0.18326945 0.50631974 0.65516243 -330.49622 0 133600 -330.49622 -330.49622 0.50279814 0.12675066 0.8905068 0.49113695 -330.49622 0 133700 -330.49622 -330.49622 -0.0062357326 -0.00047501144 -0.016577861 -0.0016543251 -330.49622 0 133726 -330.49622 -330.49622 -0.009257608 -0.011202671 -0.010144592 -0.0064255612 -330.49622 0 Loop time of 0.656918 on 1 procs for 875 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 = -330.495996907 -330.496217384 -330.496217384 Force two-norm initial, final = 0.408094 4.82717e-05 Force max component initial, final = 0.292281 1.38623e-05 Final line search alpha, max atom move = 1 1.38623e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56766 | 0.56766 | 0.56766 | 0.0 | 86.41 Neigh | 0.0080793 | 0.0080793 | 0.0080793 | 0.0 | 1.23 Comm | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.85 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06152 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133726 -330.47399 -330.47399 122.63956 257.63489 -200.75639 311.04018 -330.47399 0 133800 -330.47499 -330.47499 0.56663503 1.4657971 -2.9546408 3.1887488 -330.47499 0 133900 -330.47501 -330.47501 0.31402181 0.21943923 0.27192841 0.4506978 -330.47501 0 134000 -330.47501 -330.47501 -0.46349798 -0.52803043 -0.42162125 -0.44084228 -330.47501 0 134100 -330.47502 -330.47502 0.019542173 0.24929873 -0.65673084 0.46605863 -330.47502 0 134200 -330.47502 -330.47502 -0.38467361 -0.84494164 0.047033086 -0.35611228 -330.47502 0 134300 -330.47502 -330.47502 -0.36923009 0.020585767 -0.8448624 -0.28341364 -330.47502 0 134400 -330.47502 -330.47502 -0.17917497 -0.40034621 0.029163655 -0.16634236 -330.47502 0 134500 -330.47502 -330.47502 -0.13215957 -0.48168571 -0.030832391 0.1160394 -330.47502 0 134600 -330.47502 -330.47502 0.021236544 -0.016243839 0.088902589 -0.0089491178 -330.47502 0 134623 -330.47502 -330.47502 -0.031163173 -0.031378239 -0.036758458 -0.025352822 -330.47502 0 Loop time of 0.685678 on 1 procs for 897 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 = -330.473991383 -330.475016246 -330.475016246 Force two-norm initial, final = 0.569392 7.72363e-05 Force max component initial, final = 0.385014 4.55205e-05 Final line search alpha, max atom move = 1 4.55205e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5715 | 0.5715 | 0.5715 | 0.0 | 83.35 Neigh | 0.03081 | 0.03081 | 0.03081 | 0.0 | 4.49 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 3.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.12 Other | | 0.06176 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 134623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134623 -330.42178 -330.42178 340.18577 327.24141 -164.15178 857.46768 -330.42178 0 134700 -330.42732 -330.42732 -1.8672144 5.0900331 1.3156414 -12.007318 -330.42732 0 134800 -330.42738 -330.42738 -4.02399 -5.2604238 -5.3390915 -1.4724546 -330.42738 0 134900 -330.42738 -330.42738 -1.6983562 0.7282452 -3.2441455 -2.5791683 -330.42738 0 135000 -330.42738 -330.42738 -0.76399382 -0.72132987 -0.38554398 -1.1851076 -330.42738 0 135100 -330.42738 -330.42738 -0.18998838 -0.12358784 -0.14030219 -0.3060751 -330.42738 0 135200 -330.42738 -330.42738 -0.090072505 -0.048618914 0.0033483217 -0.22494692 -330.42738 0 135300 -330.42738 -330.42738 -0.09705787 0.031095267 -0.26993567 -0.052333201 -330.42738 0 135400 -330.42738 -330.42738 -0.08103359 -0.065446054 -0.08355192 -0.094102794 -330.42738 0 135500 -330.42738 -330.42738 -0.0059536773 -0.0056082106 -0.0066221794 -0.0056306419 -330.42738 0 135600 -330.42738 -330.42738 -8.5538962e-06 -0.00023234785 0.00024428549 -3.7599333e-05 -330.42738 0 135700 -330.42738 -330.42738 -2.4958721e-08 -2.4830358e-07 5.164342e-07 -3.4300679e-07 -330.42738 0 135800 -330.42738 -330.42738 -4.623032e-09 -6.5554148e-09 -2.2412562e-09 -5.0724249e-09 -330.42738 0 135817 -330.42738 -330.42738 2.3406357e-09 5.2677679e-09 -7.9632848e-10 2.5504677e-09 -330.42738 0 Loop time of 0.915899 on 1 procs for 1194 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421778016 -330.427381119 -330.427381119 Force two-norm initial, final = 1.19195 8.23383e-12 Force max component initial, final = 1.0615 6.5223e-12 Final line search alpha, max atom move = 1 6.5223e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76742 | 0.76742 | 0.76742 | 0.0 | 83.79 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 3.94 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 3.02 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.12 Other | | 0.08342 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 92 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 : 135817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135817 -330.34552 -330.34552 467.26322 299.35189 -118.31789 1220.7557 -330.34552 0 135900 -330.35584 -330.35584 -0.58405299 -4.7969936 -3.1037947 6.1486293 -330.35584 0 136000 -330.35588 -330.35588 -10.210628 -10.146398 -20.42196 -0.063525667 -330.35588 0 136100 -330.35588 -330.35588 0.5364951 1.2656687 0.4400046 -0.096187957 -330.35588 0 136200 -330.35588 -330.35588 0.030205247 0.04416089 0.055587712 -0.0091328603 -330.35588 0 136300 -330.35588 -330.35588 0.0096205584 0.0092166868 0.014636061 0.0050089271 -330.35588 0 136400 -330.35588 -330.35588 0.0046244651 0.0021729749 0.012690718 -0.00099029773 -330.35588 0 136500 -330.35588 -330.35588 0.0020689331 0.0013937515 0.003250711 0.0015623367 -330.35588 0 136600 -330.35588 -330.35588 9.2789933e-09 1.2237149e-08 -9.3981976e-08 1.0958181e-07 -330.35588 0 136700 -330.35588 -330.35588 1.6993884e-09 2.845806e-08 1.1704421e-08 -3.5064316e-08 -330.35588 0 136724 -330.35588 -330.35588 5.2607488e-09 3.9083518e-09 3.866984e-09 8.0069105e-09 -330.35588 0 Loop time of 0.724604 on 1 procs for 907 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 = -330.345521178 -330.355879716 -330.355879716 Force two-norm initial, final = 1.61986 1.65912e-11 Force max component initial, final = 1.51161 9.91142e-12 Final line search alpha, max atom move = 1 9.91142e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59749 | 0.59749 | 0.59749 | 0.0 | 82.46 Neigh | 0.037868 | 0.037868 | 0.037868 | 0.0 | 5.23 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 3.16 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.12 Other | | 0.06532 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136724 -330.25492 -330.25492 514.86679 221.11918 -72.467126 1395.9483 -330.25492 0 136800 -330.26779 -330.26779 -13.409492 -13.354773 -10.53641 -16.337295 -330.26779 0 136900 -330.26792 -330.26792 1.2364557 1.7207305 0.34177389 1.6468627 -330.26792 0 137000 -330.26792 -330.26792 1.8414262 -0.13612554 2.7634854 2.8969187 -330.26792 0 137100 -330.26792 -330.26792 -0.078077178 -0.021003515 -0.14423841 -0.068989607 -330.26792 0 137200 -330.26792 -330.26792 -0.034543549 -0.026883947 -0.063817157 -0.012929542 -330.26792 0 137300 -330.26792 -330.26792 -0.0057116083 -0.0046568802 -0.0028429886 -0.009634956 -330.26792 0 137400 -330.26792 -330.26792 -0.0019648126 -0.006069801 0.0032337241 -0.0030583609 -330.26792 0 137441 -330.26792 -330.26792 -0.00059186724 -0.0033779436 0.0023686061 -0.00076626418 -330.26792 0 Loop time of 0.57 on 1 procs for 717 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 = -330.254916437 -330.267924176 -330.267924176 Force two-norm initial, final = 1.81924 5.56077e-06 Force max component initial, final = 1.72909 4.18631e-06 Final line search alpha, max atom move = 1 4.18631e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46385 | 0.46385 | 0.46385 | 0.0 | 81.38 Neigh | 0.03624 | 0.03624 | 0.03624 | 0.0 | 6.36 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 3.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.27 Other | | 0.05044 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 91 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 : 137441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137441 -330.15765 -330.15765 529.40917 147.84577 -29.545337 1469.9271 -330.15765 0 137500 -330.17127 -330.17127 -33.94597 -11.982622 -40.869999 -48.98529 -330.17127 0 137600 -330.17159 -330.17159 -0.96526515 -5.6061146 1.0182255 1.6920936 -330.17159 0 137700 -330.1716 -330.1716 2.0397255 1.6462605 -0.2863886 4.7593048 -330.1716 0 137800 -330.1716 -330.1716 -0.0021155075 -0.0079798503 0.010461715 -0.0088283874 -330.1716 0 137900 -330.1716 -330.1716 -0.027273607 0.020551003 -0.041996714 -0.060375111 -330.1716 0 138000 -330.1716 -330.1716 -0.002623364 -0.0059724893 0.0052880058 -0.0071856084 -330.1716 0 138100 -330.1716 -330.1716 -0.0017968507 0.0036793427 -0.012184396 0.003114501 -330.1716 0 138200 -330.1716 -330.1716 3.0149566e-07 -1.0302334e-05 1.1816121e-06 1.0025209e-05 -330.1716 0 138300 -330.1716 -330.1716 -5.5613426e-08 -1.4913548e-07 5.5471556e-09 -2.3251952e-08 -330.1716 0 138400 -330.1716 -330.1716 -2.8295296e-09 -9.3578019e-10 -4.8941012e-09 -2.6587073e-09 -330.1716 0 138418 -330.1716 -330.1716 -2.9308226e-09 -6.4759915e-09 3.6999268e-10 -2.6864691e-09 -330.1716 0 Loop time of 0.759793 on 1 procs for 977 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 = -330.157653092 -330.171595429 -330.171595429 Force two-norm initial, final = 1.9007 9.41019e-12 Force max component initial, final = 1.82136 8.02913e-12 Final line search alpha, max atom move = 1 8.02913e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63134 | 0.63134 | 0.63134 | 0.0 | 83.09 Neigh | 0.035215 | 0.035215 | 0.035215 | 0.0 | 4.63 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 3.02 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.12 Other | | 0.06922 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 95 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 : 138418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138418 -330.0606 -330.0606 527.96234 96.423183 7.9595671 1479.5043 -330.0606 0 138500 -330.07406 -330.07406 -4.284301 -16.287326 -14.885109 18.319532 -330.07406 0 138600 -330.07416 -330.07416 1.0076863 0.044711755 1.572048 1.4062992 -330.07416 0 138700 -330.07417 -330.07417 -0.87290864 -0.19393288 -0.26872311 -2.1560699 -330.07417 0 138800 -330.07417 -330.07417 -0.30962326 0.77759587 -0.2973814 -1.4090843 -330.07417 0 138900 -330.07417 -330.07417 -0.066895168 -0.055968378 -0.063543334 -0.081173793 -330.07417 0 139000 -330.07417 -330.07417 -0.00011727614 -0.00033787263 0.0079251999 -0.0079391557 -330.07417 0 139084 -330.07417 -330.07417 3.4732891e-05 -0.00069877211 0.00029149735 0.00051147344 -330.07417 0 Loop time of 0.526226 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.060601623 -330.074166775 -330.074166775 Force two-norm initial, final = 1.90647 1.13782e-06 Force max component initial, final = 1.8339 8.66694e-07 Final line search alpha, max atom move = 1 8.66694e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4375 | 0.4375 | 0.4375 | 0.0 | 83.14 Neigh | 0.023981 | 0.023981 | 0.023981 | 0.0 | 4.56 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 3.02 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.0481 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139084 -329.96894 -329.96894 504.67873 55.560538 30.146754 1428.3289 -329.96894 0 139100 -329.98014 -329.98014 -24.667828 -9.6282922 -19.642274 -44.732918 -329.98014 0 139200 -329.98117 -329.98117 8.0982019 14.147881 21.615974 -11.469249 -329.98117 0 139300 -329.98118 -329.98118 1.5103582 3.946034 -1.3681312 1.9531718 -329.98118 0 139400 -329.98118 -329.98118 0.3833996 0.45823827 -0.26165896 0.95361949 -329.98118 0 139500 -329.98118 -329.98118 -0.095752405 0.088134778 -0.043793553 -0.33159844 -329.98118 0 139600 -329.98118 -329.98118 -0.053994273 -0.065661513 0.047399998 -0.1437213 -329.98118 0 139700 -329.98118 -329.98118 -0.037513842 -0.055307909 -0.062442385 0.0052087684 -329.98118 0 139800 -329.98118 -329.98118 9.7508121e-05 0.0019952576 0.0014300357 -0.003132769 -329.98118 0 139899 -329.98118 -329.98118 -4.5419365e-07 -5.2947319e-07 -5.988054e-07 -2.3430235e-07 -329.98118 0 Loop time of 0.658715 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 = -329.968943816 -329.981180473 -329.981180473 Force two-norm initial, final = 1.83733 1.13393e-09 Force max component initial, final = 1.77115 7.42805e-10 Final line search alpha, max atom move = 1 7.42805e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54152 | 0.54152 | 0.54152 | 0.0 | 82.21 Neigh | 0.03584 | 0.03584 | 0.03584 | 0.0 | 5.44 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 3.08 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.06012 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139899 -329.88579 -329.88579 460.61194 19.298102 40.379611 1322.1581 -329.88579 0 139900 -329.88651 -329.88651 -413.66569 -589.41689 -567.93131 -83.648862 -329.88651 0 140000 -329.89604 -329.89604 -9.0462065 -11.890074 -23.175361 7.9268154 -329.89604 0 140100 -329.89608 -329.89608 -0.17713354 1.7967304 -1.1770528 -1.1510782 -329.89608 0 140200 -329.89608 -329.89608 0.32063495 0.033671692 0.43279727 0.49543589 -329.89608 0 140300 -329.89608 -329.89608 -0.019863981 -0.036000972 0.03325016 -0.056841131 -329.89608 0 140400 -329.89608 -329.89608 -0.014499562 -0.0024498938 -0.010825609 -0.030223182 -329.89608 0 140500 -329.89608 -329.89608 -0.0041054678 0.010003768 -0.017843296 -0.004476875 -329.89608 0 140534 -329.89608 -329.89608 -0.018486088 -0.0066677244 -0.02827164 -0.0205189 -329.89608 0 Loop time of 0.511022 on 1 procs for 635 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 = -329.88579435 -329.896082841 -329.896082841 Force two-norm initial, final = 1.69909 4.55562e-05 Force max component initial, final = 1.64013 3.50826e-05 Final line search alpha, max atom move = 1 3.50826e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41726 | 0.41726 | 0.41726 | 0.0 | 81.65 Neigh | 0.031097 | 0.031097 | 0.031097 | 0.0 | 6.09 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 3.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.04565 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140534 -329.81229 -329.81229 404.86968 -15.210842 42.04546 1187.7744 -329.81229 0 140600 -329.82032 -329.82032 -28.569771 -9.1424704 -28.759478 -47.807365 -329.82032 0 140700 -329.82041 -329.82041 -0.56937923 -0.67828388 -1.6015097 0.57165589 -329.82041 0 140800 -329.82041 -329.82041 -0.27127555 -0.96989381 -0.12688741 0.28295457 -329.82041 0 140900 -329.82041 -329.82041 -0.95822526 -1.6600747 -0.0091212026 -1.2054799 -329.82041 0 141000 -329.82041 -329.82041 0.055335475 0.014205996 0.14344011 0.0083603175 -329.82041 0 141100 -329.82041 -329.82041 0.0084241593 0.0076554805 0.010866334 0.0067506633 -329.82041 0 141124 -329.82041 -329.82041 0.016368193 0.021094871 0.016142186 0.011867523 -329.82041 0 Loop time of 0.475849 on 1 procs for 590 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 = -329.812287461 -329.820406948 -329.820406948 Force two-norm initial, final = 1.52585 3.65221e-05 Force max component initial, final = 1.47397 2.61907e-05 Final line search alpha, max atom move = 1 2.61907e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37789 | 0.37789 | 0.37789 | 0.0 | 79.41 Neigh | 0.040775 | 0.040775 | 0.040775 | 0.0 | 8.57 Comm | 0.015875 | 0.015875 | 0.015875 | 0.0 | 3.34 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04069 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141124 -329.74854 -329.74854 339.4677 -46.056647 36.298655 1028.1611 -329.74854 0 141200 -329.75446 -329.75446 0.55429793 -13.394467 2.6529719 12.404389 -329.75446 0 141300 -329.75453 -329.75453 -1.6680223 -2.2702089 -3.4933644 0.75950647 -329.75453 0 141400 -329.75454 -329.75454 0.16904121 0.22529459 0.081512143 0.2003169 -329.75454 0 141500 -329.75454 -329.75454 -0.031589622 0.10060862 -0.078118038 -0.11725945 -329.75454 0 141600 -329.75454 -329.75454 0.0038968557 0.11325512 -0.067845849 -0.033718708 -329.75454 0 141700 -329.75454 -329.75454 0.066553536 0.034853807 0.085980411 0.07882639 -329.75454 0 141800 -329.75454 -329.75454 -0.0020710562 -0.0026393527 0.00089792064 -0.0044717367 -329.75454 0 141900 -329.75454 -329.75454 -0.00028740466 -0.00010206736 -0.00050936187 -0.00025078476 -329.75454 0 142000 -329.75454 -329.75454 -1.0618363e-08 4.0039528e-08 1.443553e-08 -8.6330147e-08 -329.75454 0 142078 -329.75454 -329.75454 1.0755846e-08 9.1798087e-09 9.2701348e-09 1.3817595e-08 -329.75454 0 Loop time of 0.73075 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748540009 -329.754535392 -329.754535392 Force two-norm initial, final = 1.32167 2.64483e-11 Force max component initial, final = 1.27632 1.71507e-11 Final line search alpha, max atom move = 1 1.71507e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 84.34 Neigh | 0.024379 | 0.024379 | 0.024379 | 0.0 | 3.34 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.99 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.12 Other | | 0.06716 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 142078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142078 -329.69432 -329.69432 279.28893 -58.416616 33.020558 863.26284 -329.69432 0 142100 -329.69824 -329.69824 39.829597 55.36946 24.300341 39.818989 -329.69824 0 142200 -329.69847 -329.69847 -0.61782576 0.17647074 -1.5072052 -0.52274281 -329.69847 0 142300 -329.69848 -329.69848 -0.39939426 -2.1260436 -0.77612673 1.7039876 -329.69848 0 142400 -329.69848 -329.69848 0.0024432548 0.04512881 -0.018147652 -0.019651394 -329.69848 0 142500 -329.69848 -329.69848 -0.002246113 0.0031073694 0.0016809792 -0.011526688 -329.69848 0 142556 -329.69848 -329.69848 -0.0074185447 -0.0091786718 -0.0050804373 -0.0079965249 -329.69848 0 Loop time of 0.384539 on 1 procs for 478 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 = -329.694316712 -329.698475245 -329.698475245 Force two-norm initial, final = 1.11082 1.65745e-05 Force max component initial, final = 1.07192 1.14014e-05 Final line search alpha, max atom move = 1 1.14014e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3154 | 0.3154 | 0.3154 | 0.0 | 82.02 Neigh | 0.022042 | 0.022042 | 0.022042 | 0.0 | 5.73 Comm | 0.011821 | 0.011821 | 0.011821 | 0.0 | 3.07 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.11 Other | | 0.03477 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 142556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142556 -329.64967 -329.64967 216.7676 -58.139561 23.944225 684.49812 -329.64967 0 142600 -329.65227 -329.65227 -14.369212 -38.579566 4.1452577 -8.6733288 -329.65227 0 142700 -329.65234 -329.65234 -0.19075193 -0.074966342 -1.2898391 0.79254968 -329.65234 0 142800 -329.65234 -329.65234 0.10840459 0.20826576 -0.017270158 0.13421816 -329.65234 0 142900 -329.65234 -329.65234 -0.47613702 -0.57464023 -0.54433882 -0.30943202 -329.65234 0 143000 -329.65234 -329.65234 -0.00029168833 -0.015970605 -0.024839522 0.039935062 -329.65234 0 143021 -329.65234 -329.65234 -0.041280563 -0.054712176 -0.057385814 -0.0117437 -329.65234 0 Loop time of 0.364954 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.649667332 -329.652339621 -329.652339621 Force two-norm initial, final = 0.881886 0.000105153 Force max component initial, final = 0.850143 7.12841e-05 Final line search alpha, max atom move = 1 7.12841e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29595 | 0.29595 | 0.29595 | 0.0 | 81.09 Neigh | 0.024059 | 0.024059 | 0.024059 | 0.0 | 6.59 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 3.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.11 Other | | 0.03295 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143021 -329.61493 -329.61493 164.60828 -37.350357 15.824965 515.35023 -329.61493 0 143100 -329.61644 -329.61644 -0.36555853 -1.0540853 -0.85259531 0.81000505 -329.61644 0 143200 -329.61647 -329.61647 -0.48384307 -0.9523431 -0.38410839 -0.11507771 -329.61647 0 143300 -329.61647 -329.61647 -0.59513474 0.42616569 -1.0714506 -1.1401193 -329.61647 0 143400 -329.61647 -329.61647 -0.045485019 -0.094609926 -0.017436155 -0.024408977 -329.61647 0 143500 -329.61647 -329.61647 -0.10931207 0.010697927 -0.1829175 -0.15571663 -329.61647 0 143557 -329.61647 -329.61647 0.024747557 0.029549332 0.039957528 0.0047358102 -329.61647 0 Loop time of 0.445185 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 = -329.614934647 -329.616467055 -329.616467055 Force two-norm initial, final = 0.663382 6.36143e-05 Force max component initial, final = 0.640186 4.9643e-05 Final line search alpha, max atom move = 1 4.9643e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36214 | 0.36214 | 0.36214 | 0.0 | 81.35 Neigh | 0.027701 | 0.027701 | 0.027701 | 0.0 | 6.22 Comm | 0.014181 | 0.014181 | 0.014181 | 0.0 | 3.19 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.04056 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143557 -329.5908 -329.5908 118.01049 -5.2036803 8.6926076 350.54254 -329.5908 0 143600 -329.59151 -329.59151 6.0302019 5.4838369 1.7069801 10.899789 -329.59151 0 143700 -329.59152 -329.59152 -0.96346788 -0.31757333 -1.9683111 -0.6045192 -329.59152 0 143800 -329.59152 -329.59152 -0.13380979 -0.10461491 -0.16351787 -0.13329659 -329.59152 0 143900 -329.59152 -329.59152 -0.13276106 -0.25882164 -0.11360508 -0.025856461 -329.59152 0 144000 -329.59152 -329.59152 -0.030982684 -0.040279223 0.042285837 -0.094954665 -329.59152 0 144100 -329.59152 -329.59152 -0.012299445 -0.028979254 -0.002753856 -0.0051652263 -329.59152 0 144200 -329.59152 -329.59152 -0.02920949 -0.06054288 0.025647154 -0.052732745 -329.59152 0 144300 -329.59152 -329.59152 0.0039673906 0.0043308685 0.0037160703 0.0038552329 -329.59152 0 144400 -329.59152 -329.59152 2.0184918e-06 1.498704e-05 2.7878592e-05 -3.6810157e-05 -329.59152 0 144500 -329.59152 -329.59152 -2.5485755e-08 -6.8589431e-08 -5.0526824e-08 4.2658991e-08 -329.59152 0 144579 -329.59152 -329.59152 -4.215187e-09 -1.9112908e-09 -1.1163226e-08 4.2895555e-10 -329.59152 0 Loop time of 0.767703 on 1 procs for 1022 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 = -329.5908019 -329.591524404 -329.591524404 Force two-norm initial, final = 0.450281 1.63208e-11 Force max component initial, final = 0.435521 1.38709e-11 Final line search alpha, max atom move = 1 1.38709e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.656 | 0.656 | 0.656 | 0.0 | 85.45 Neigh | 0.016691 | 0.016691 | 0.016691 | 0.0 | 2.17 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 2.93 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.12 Other | | 0.07142 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 144579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144579 -329.57813 -329.57813 67.257216 13.519021 3.3278164 184.92481 -329.57813 0 144600 -329.57833 -329.57833 -32.958381 -49.09892 -38.312229 -11.463994 -329.57833 0 144700 -329.57834 -329.57834 -0.39839981 -0.57925154 -0.44685142 -0.16909648 -329.57834 0 144800 -329.57834 -329.57834 -0.31926717 -0.53796503 -0.12228484 -0.29755165 -329.57834 0 144900 -329.57834 -329.57834 -0.10135046 -0.049551044 -0.19152351 -0.062976834 -329.57834 0 145000 -329.57834 -329.57834 -0.11722987 0.010794862 -0.21772869 -0.14475578 -329.57834 0 145100 -329.57834 -329.57834 -0.064822824 -0.041782682 -0.11827482 -0.034410974 -329.57834 0 145200 -329.57834 -329.57834 -0.0421943 -0.020481022 -0.058123311 -0.047978567 -329.57834 0 145300 -329.57834 -329.57834 -0.001403797 -0.0067959203 0.0056596699 -0.0030751407 -329.57834 0 145400 -329.57834 -329.57834 -0.00017758949 -0.0021617362 0.0012136452 0.00041532255 -329.57834 0 145465 -329.57834 -329.57834 0.00038778326 0.0010870617 -0.00015295594 0.00022924402 -329.57834 0 Loop time of 0.643534 on 1 procs for 886 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 = -329.57812839 -329.578340333 -329.578340333 Force two-norm initial, final = 0.238466 1.40113e-06 Force max component initial, final = 0.229779 1.35081e-06 Final line search alpha, max atom move = 1 1.35081e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54888 | 0.54888 | 0.54888 | 0.0 | 85.29 Neigh | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.15 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 2.95 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.06097 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 145465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145465 -329.57744 -329.57744 4.2209247 2.3412937 -0.91251475 11.233995 -329.57744 0 145500 -329.57746 -329.57746 -0.57200111 -0.85894231 0.21095086 -1.0680119 -329.57746 0 145600 -329.57746 -329.57746 -0.54984637 -0.26995556 -1.3176451 -0.061938451 -329.57746 0 145700 -329.57746 -329.57746 -0.16749147 -0.37126026 -0.075293771 -0.055920365 -329.57746 0 145800 -329.57746 -329.57746 -0.015228806 0.0049268286 -0.0068286717 -0.043784574 -329.57746 0 145900 -329.57746 -329.57746 -0.089363046 -0.059205629 -0.084247188 -0.12463632 -329.57746 0 145922 -329.57746 -329.57746 -0.030127477 -0.047001037 -0.010840949 -0.032540443 -329.57746 0 Loop time of 0.335949 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 = -329.577443907 -329.577459019 -329.577459019 Force two-norm initial, final = 0.0220183 7.41376e-05 Force max component initial, final = 0.0139597 5.8405e-05 Final line search alpha, max atom move = 1 5.8405e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29022 | 0.29022 | 0.29022 | 0.0 | 86.39 Neigh | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 0.95 Comm | 0.0098717 | 0.0098717 | 0.0098717 | 0.0 | 2.94 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.12 Other | | 0.03217 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 145922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145922 -329.58876 -329.58876 -59.19139 -12.819429 -5.3327143 -159.42203 -329.58876 0 146000 -329.58893 -329.58893 3.1552716 0.66554493 3.6799327 5.1203372 -329.58893 0 146100 -329.58893 -329.58893 0.31272249 0.65492033 -0.045605225 0.32885238 -329.58893 0 146200 -329.58893 -329.58893 0.12764854 0.12548708 0.21965756 0.037800983 -329.58893 0 146300 -329.58893 -329.58893 0.030547858 0.051099683 0.010995801 0.029548091 -329.58893 0 146400 -329.58893 -329.58893 0.075012691 0.033944504 0.14349614 0.047597433 -329.58893 0 146500 -329.58893 -329.58893 0.01243758 0.0080983949 0.010631226 0.018583118 -329.58893 0 146506 -329.58893 -329.58893 0.015068064 -0.00081057408 0.022377425 0.023637339 -329.58893 0 Loop time of 0.433445 on 1 procs for 584 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 = -329.588763301 -329.588927826 -329.588927826 Force two-norm initial, final = 0.205794 5.00664e-05 Force max component initial, final = 0.198103 2.93726e-05 Final line search alpha, max atom move = 1 2.93726e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37017 | 0.37017 | 0.37017 | 0.0 | 85.40 Neigh | 0.0084131 | 0.0084131 | 0.0084131 | 0.0 | 1.94 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 3.02 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.04117 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146506 -329.61167 -329.61167 -108.90695 -0.78723071 -10.88783 -315.0458 -329.61167 0 146600 -329.61229 -329.61229 -1.7864983 0.030834671 -3.0018436 -2.388486 -329.61229 0 146700 -329.61229 -329.61229 -0.10203909 -0.13586448 -0.089261636 -0.080991143 -329.61229 0 146800 -329.61229 -329.61229 -0.16546224 -0.09431668 0.037968863 -0.4400389 -329.61229 0 146900 -329.61229 -329.61229 -0.01558641 -0.033465771 -0.00031683424 -0.012976625 -329.61229 0 147000 -329.61229 -329.61229 -0.014915159 -0.003843885 -0.017224921 -0.023676672 -329.61229 0 147026 -329.61229 -329.61229 -0.0075138636 -0.013601858 -0.0023465415 -0.0065931909 -329.61229 0 Loop time of 0.407133 on 1 procs for 520 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 = -329.611671963 -329.612293446 -329.612293446 Force two-norm initial, final = 0.4048 2.00609e-05 Force max component initial, final = 0.391466 1.68992e-05 Final line search alpha, max atom move = 1 1.68992e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33971 | 0.33971 | 0.33971 | 0.0 | 83.44 Neigh | 0.016629 | 0.016629 | 0.016629 | 0.0 | 4.08 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 3.05 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.03778 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 147026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147026 -329.64544 -329.64544 -149.34214 29.091165 -17.307929 -459.80964 -329.64544 0 147100 -329.64678 -329.64678 1.1826836 -0.097308819 0.090794183 3.5545654 -329.64678 0 147200 -329.64679 -329.64679 -0.35783611 -2.3913408 -0.63801641 1.9558489 -329.64679 0 147300 -329.64679 -329.64679 -0.050250072 -0.096673675 -0.071342237 0.017265696 -329.64679 0 147400 -329.64679 -329.64679 -0.028960306 -0.021299679 0.012987224 -0.078568461 -329.64679 0 147500 -329.64679 -329.64679 -0.00014414421 0.0010690631 3.0462402e-05 -0.0015319581 -329.64679 0 147554 -329.64679 -329.64679 -0.0020606103 -0.0017316585 -0.0018100374 -0.002640135 -329.64679 0 Loop time of 0.415117 on 1 procs for 528 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 = -329.6454399 -329.646788739 -329.646788739 Force two-norm initial, final = 0.591837 4.69574e-06 Force max component initial, final = 0.571287 3.28034e-06 Final line search alpha, max atom move = 1 3.28034e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34396 | 0.34396 | 0.34396 | 0.0 | 82.86 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 4.69 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 3.12 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.13 Other | | 0.03812 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 147554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147554 -329.68947 -329.68947 -192.16237 50.257959 -24.105265 -602.63981 -329.68947 0 147600 -329.69179 -329.69179 1.217911 15.98373 -4.613716 -7.7162805 -329.69179 0 147700 -329.69183 -329.69183 -0.41054857 -0.81106164 -0.2906155 -0.12996857 -329.69183 0 147800 -329.69183 -329.69183 0.28167412 0.025915423 0.45370369 0.36540324 -329.69183 0 147900 -329.69183 -329.69183 0.21990547 0.060526848 0.38893304 0.21025654 -329.69183 0 148000 -329.69183 -329.69183 -0.16641402 -0.22139594 -0.13986111 -0.137985 -329.69183 0 148081 -329.69183 -329.69183 -0.010831624 -0.039227767 0.040862446 -0.034129553 -329.69183 0 Loop time of 0.389736 on 1 procs for 527 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 = -329.68946937 -329.691834893 -329.691834893 Force two-norm initial, final = 0.776569 0.000115403 Force max component initial, final = 0.748637 5.07541e-05 Final line search alpha, max atom move = 1 5.07541e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32164 | 0.32164 | 0.32164 | 0.0 | 82.53 Neigh | 0.020157 | 0.020157 | 0.020157 | 0.0 | 5.17 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 3.11 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03527 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148081 -329.74363 -329.74363 -241.51915 52.535579 -29.524358 -747.56868 -329.74363 0 148100 -329.74705 -329.74705 -8.9745952 -7.1863233 -1.5975183 -18.139944 -329.74705 0 148200 -329.74733 -329.74733 -4.6474714 1.3883513 -5.7491071 -9.5816585 -329.74733 0 148300 -329.74733 -329.74733 0.45416618 0.16680378 0.82913627 0.36655851 -329.74733 0 148400 -329.74734 -329.74734 0.70825046 0.183605 1.0715303 0.86961613 -329.74734 0 148500 -329.74734 -329.74734 -0.04464198 -0.039557651 0.02272693 -0.11709522 -329.74734 0 148600 -329.74734 -329.74734 -0.16067543 -0.17504096 -0.12416813 -0.1828172 -329.74734 0 148610 -329.74734 -329.74734 -0.013051008 -0.045417606 -0.068720726 0.074985308 -329.74734 0 Loop time of 0.429276 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 = -329.743627812 -329.747336992 -329.747336992 Force two-norm initial, final = 0.961989 0.000141905 Force max component initial, final = 0.928503 9.31425e-05 Final line search alpha, max atom move = 1 9.31425e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35011 | 0.35011 | 0.35011 | 0.0 | 81.56 Neigh | 0.024649 | 0.024649 | 0.024649 | 0.0 | 5.74 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.11 Other | | 0.04015 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148610 -329.80825 -329.80825 -298.26015 35.232505 -36.610758 -893.40219 -329.80825 0 148700 -329.81353 -329.81353 9.9303647 26.866854 -1.2269188 4.1511587 -329.81353 0 148800 -329.8136 -329.8136 3.7723334 3.4069936 9.6259157 -1.715909 -329.8136 0 148900 -329.81361 -329.81361 -4.0500628 -7.9265584 -8.5963716 4.3727415 -329.81361 0 149000 -329.81361 -329.81361 -2.1386317 -1.9655203 -4.0284871 -0.42188769 -329.81361 0 149100 -329.81361 -329.81361 0.91267848 0.91162827 0.67092745 1.1554797 -329.81361 0 149200 -329.81361 -329.81361 -0.004417891 -0.0046569624 -0.0064371523 -0.0021595582 -329.81361 0 149272 -329.81361 -329.81361 -0.001911332 -0.00040366034 -0.0061405439 0.00081020828 -329.81361 0 Loop time of 0.544913 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.80824859 -329.813613583 -329.813613583 Force two-norm initial, final = 1.14725 8.15889e-06 Force max component initial, final = 1.10937 7.62302e-06 Final line search alpha, max atom move = 1 7.62302e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41599 | 0.41599 | 0.41599 | 0.0 | 76.34 Neigh | 0.063633 | 0.063633 | 0.063633 | 0.0 | 11.68 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 3.40 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.13 Other | | 0.04596 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149272 -329.88386 -329.88386 -350.13731 10.083327 -38.244611 -1022.2507 -329.88386 0 149300 -329.89055 -329.89055 39.354803 64.851265 10.931771 42.281372 -329.89055 0 149400 -329.89111 -329.89111 -11.578535 -15.745103 -30.052202 11.0617 -329.89111 0 149500 -329.89112 -329.89112 -0.97329531 -2.5848081 0.62175851 -0.95683633 -329.89112 0 149600 -329.89112 -329.89112 0.44462536 0.96916173 0.27890907 0.085805286 -329.89112 0 149700 -329.89112 -329.89112 0.083103214 0.098909373 0.11431567 0.036084603 -329.89112 0 149800 -329.89112 -329.89112 0.011922465 0.002954616 0.020444864 0.012367914 -329.89112 0 149838 -329.89112 -329.89112 0.0070588702 0.0082742443 0.0056666358 0.0072357306 -329.89112 0 Loop time of 0.446981 on 1 procs for 566 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 = -329.883857393 -329.891119056 -329.891119056 Force two-norm initial, final = 1.31179 2.00763e-05 Force max component initial, final = 1.26901 1.02665e-05 Final line search alpha, max atom move = 1 1.02665e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3588 | 0.3588 | 0.3588 | 0.0 | 80.27 Neigh | 0.033578 | 0.033578 | 0.033578 | 0.0 | 7.51 Comm | 0.014181 | 0.014181 | 0.014181 | 0.0 | 3.17 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.11 Other | | 0.03982 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149838 -329.97059 -329.97059 -391.35175 -17.563372 -36.063541 -1120.4283 -329.97059 0 149900 -329.97935 -329.97935 -17.904543 -48.465586 -38.162045 32.914004 -329.97935 0 150000 -329.97962 -329.97962 1.1483631 -0.042104678 -1.0428305 4.5300247 -329.97962 0 150100 -329.97964 -329.97964 -0.59350122 -2.5307387 1.6664719 -0.9162369 -329.97964 0 150200 -329.97964 -329.97964 0.58385393 0.38775688 0.73406257 0.62974233 -329.97964 0 150300 -329.97964 -329.97964 -0.0020193976 -0.006646768 -0.0068108738 0.007399449 -329.97964 0 150400 -329.97964 -329.97964 -4.3176547e-05 -3.0026469e-05 -6.5533215e-05 -3.3969956e-05 -329.97964 0 150491 -329.97964 -329.97964 -2.7533735e-06 -8.2876668e-07 -5.0205901e-06 -2.4107635e-06 -329.97964 0 Loop time of 0.515563 on 1 procs for 653 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 = -329.970586866 -329.979636976 -329.979636976 Force two-norm initial, final = 1.43888 7.18237e-09 Force max component initial, final = 1.39042 6.22821e-09 Final line search alpha, max atom move = 1 6.22821e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41066 | 0.41066 | 0.41066 | 0.0 | 79.65 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 7.92 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 3.40 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.11 Other | | 0.04587 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150491 -330.06681 -330.06681 -417.10094 -43.635599 -29.084361 -1178.5829 -330.06681 0 150500 -330.07513 -330.07513 -266.97231 -99.297264 -396.20163 -305.41804 -330.07513 0 150600 -330.07729 -330.07729 -3.549117 -7.1660759 -9.8043525 6.3230773 -330.07729 0 150700 -330.07731 -330.07731 -0.75557684 -0.80998957 -0.65805199 -0.79868896 -330.07731 0 150800 -330.07731 -330.07731 0.56341255 -0.20204909 0.63735997 1.2549268 -330.07731 0 150900 -330.07731 -330.07731 -0.027380981 -0.05017911 -0.097153357 0.065189526 -330.07731 0 151000 -330.07731 -330.07731 0.0022069688 0.012974316 0.036563694 -0.042917103 -330.07731 0 151059 -330.07731 -330.07731 -0.028193603 -0.043239424 -0.080944472 0.039603087 -330.07731 0 Loop time of 0.450455 on 1 procs for 568 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 = -330.066812972 -330.077306893 -330.077306893 Force two-norm initial, final = 1.51617 0.000140771 Force max component initial, final = 1.46206 0.000100376 Final line search alpha, max atom move = 1 0.000100376 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35842 | 0.35842 | 0.35842 | 0.0 | 79.57 Neigh | 0.0359 | 0.0359 | 0.0359 | 0.0 | 7.97 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 3.26 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.04084 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 95 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 : 151059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151059 -330.16883 -330.16883 -421.71854 -67.394409 -11.049596 -1186.7116 -330.16883 0 151100 -330.1798 -330.1798 -10.932282 1.7406003 -4.3892736 -30.148171 -330.1798 0 151200 -330.1801 -330.1801 1.7701394 3.7456476 -0.18229029 1.747061 -330.1801 0 151300 -330.1801 -330.1801 0.75607917 0.59402066 -0.2047476 1.8789644 -330.1801 0 151400 -330.1801 -330.1801 0.49018829 0.51512464 0.5732905 0.38214972 -330.1801 0 151500 -330.1801 -330.1801 -0.00044445156 -0.0015561576 0.0011459794 -0.00092317645 -330.1801 0 151600 -330.1801 -330.1801 -2.6421816e-05 -0.00011302649 4.1229666e-05 -7.4686273e-06 -330.1801 0 151700 -330.1801 -330.1801 -8.9593529e-07 -3.6884526e-06 -3.0753032e-06 4.0759499e-06 -330.1801 0 151800 -330.1801 -330.1801 -6.239946e-08 1.8096294e-06 8.2173647e-07 -2.8185643e-06 -330.1801 0 151887 -330.1801 -330.1801 1.3367608e-08 1.5642931e-08 9.4775846e-09 1.4982308e-08 -330.1801 0 Loop time of 0.604738 on 1 procs for 828 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 = -330.168827849 -330.180101562 -330.180101562 Force two-norm initial, final = 1.5301 3.76744e-11 Force max component initial, final = 1.47159 1.9387e-11 Final line search alpha, max atom move = 1 1.9387e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49556 | 0.49556 | 0.49556 | 0.0 | 81.95 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 5.74 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.11 Other | | 0.05483 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 151887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151887 -330.27075 -330.27075 -401.5607 -91.018806 23.324979 -1136.9883 -330.27075 0 151900 -330.28079 -330.28079 -20.57318 -43.889766 -43.06373 25.233956 -330.28079 0 152000 -330.28192 -330.28192 0.67011553 2.6023854 -0.2853807 -0.30665809 -330.28192 0 152100 -330.28196 -330.28196 -1.1838428 -1.429155 0.030618578 -2.1529919 -330.28196 0 152200 -330.28196 -330.28196 -0.6887714 -0.44497021 -1.1682132 -0.4531308 -330.28196 0 152300 -330.28196 -330.28196 -0.37424804 -0.42313939 -0.55998581 -0.13961893 -330.28196 0 152400 -330.28196 -330.28196 -0.049721623 -0.060542531 -0.14416107 0.055538736 -330.28196 0 152500 -330.28196 -330.28196 -0.047921131 0.011005186 -0.11267223 -0.04209635 -330.28196 0 152582 -330.28196 -330.28196 -0.028411282 -0.025150057 -0.05417207 -0.0059117175 -330.28196 0 Loop time of 0.557839 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270749987 -330.281962616 -330.281962616 Force two-norm initial, final = 1.47103 8.66737e-05 Force max component initial, final = 1.40943 6.71266e-05 Final line search alpha, max atom move = 1 6.71266e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44129 | 0.44129 | 0.44129 | 0.0 | 79.11 Neigh | 0.046593 | 0.046593 | 0.046593 | 0.0 | 8.35 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 3.29 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.05078 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152582 -330.36511 -330.36511 -365.39786 -128.8974 59.462457 -1026.7586 -330.36511 0 152600 -330.37424 -330.37424 -20.887339 -53.389353 8.6268127 -17.899478 -330.37424 0 152700 -330.37508 -330.37508 -7.5917121 -16.898559 -1.9741202 -3.9024567 -330.37508 0 152800 -330.37508 -330.37508 -0.74223948 0.54003994 -0.48601909 -2.2807393 -330.37508 0 152900 -330.37508 -330.37508 -0.20419273 -0.24093689 -0.21168532 -0.15995598 -330.37508 0 152939 -330.37508 -330.37508 0.011368564 0.0076704844 0.018121399 0.0083138083 -330.37508 0 Loop time of 0.274758 on 1 procs for 357 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 = -330.365110111 -330.375082564 -330.375082564 Force two-norm initial, final = 1.33768 3.12866e-05 Force max component initial, final = 1.27238 2.24469e-05 Final line search alpha, max atom move = 1 2.24469e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21703 | 0.21703 | 0.21703 | 0.0 | 78.99 Neigh | 0.02441 | 0.02441 | 0.02441 | 0.0 | 8.88 Comm | 0.0089965 | 0.0089965 | 0.0089965 | 0.0 | 3.27 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.12 Other | | 0.02393 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152939 -330.44357 -330.44357 -296.82808 -165.16715 100.91816 -826.23524 -330.44357 0 153000 -330.45063 -330.45063 -37.536686 -55.579133 10.597077 -67.628003 -330.45063 0 153100 -330.45084 -330.45084 -0.87445038 -0.77481656 -2.1286899 0.28015531 -330.45084 0 153200 -330.45085 -330.45085 0.24443202 0.25691747 0.40886299 0.06751561 -330.45085 0 153300 -330.45085 -330.45085 -0.44218883 -0.21830635 2.3123825 -3.4206427 -330.45085 0 153400 -330.45085 -330.45085 0.038534816 -0.0069408251 -0.20633324 0.32887852 -330.45085 0 153500 -330.45085 -330.45085 0.010679285 0.030249757 -0.0035005186 0.0052886159 -330.45085 0 153600 -330.45085 -330.45085 0.021245123 0.013375454 0.027139155 0.02322076 -330.45085 0 153648 -330.45085 -330.45085 0.00056796086 0.0011910692 0.001874762 -0.0013619487 -330.45085 0 Loop time of 0.567824 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 = -330.443565891 -330.450851962 -330.450851962 Force two-norm initial, final = 1.0954 1.01192e-05 Force max component initial, final = 1.02359 3.1049e-06 Final line search alpha, max atom move = 1 3.1049e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44518 | 0.44518 | 0.44518 | 0.0 | 78.40 Neigh | 0.052443 | 0.052443 | 0.052443 | 0.0 | 9.24 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 3.42 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.05006 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 141 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153648 -330.49858 -330.49858 -182.73505 -177.08501 143.95677 -515.0769 -330.49858 0 153700 -330.50189 -330.50189 5.4034308 6.2869858 3.3708754 6.5524312 -330.50189 0 153800 -330.50199 -330.50199 3.8050294 2.9735255 8.7773049 -0.33574215 -330.50199 0 153900 -330.50199 -330.50199 1.4445676 2.118816 0.56296243 1.6519244 -330.50199 0 154000 -330.50199 -330.50199 0.0072828991 0.067289492 -0.061608103 0.016167308 -330.50199 0 154100 -330.50199 -330.50199 -0.11591018 -0.34155103 -0.063188151 0.057008639 -330.50199 0 154200 -330.50199 -330.50199 -0.019831094 -0.043081244 -0.030425135 0.014013099 -330.50199 0 154254 -330.50199 -330.50199 -0.041948653 -0.088803962 -0.037070004 2.8005757e-05 -330.50199 0 Loop time of 0.479413 on 1 procs for 606 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 = -330.498577531 -330.501992885 -330.501992885 Force two-norm initial, final = 0.725686 0.000122198 Force max component initial, final = 0.637947 0.000109976 Final line search alpha, max atom move = 1 0.000109976 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39187 | 0.39187 | 0.39187 | 0.0 | 81.74 Neigh | 0.02704 | 0.02704 | 0.02704 | 0.0 | 5.64 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.35 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.12 Other | | 0.0438 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 154254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154254 -330.52619 -330.52619 -62.443001 -174.88728 178.43274 -190.87447 -330.52619 0 154300 -330.52677 -330.52677 6.6593435 -9.3164174 32.606747 -3.3122989 -330.52677 0 154400 -330.52679 -330.52679 2.0086916 1.3084944 7.9828602 -3.2652797 -330.52679 0 154500 -330.52679 -330.52679 0.17733584 0.13124693 0.6485754 -0.24781481 -330.52679 0 154600 -330.52679 -330.52679 -0.053718355 0.10677183 -0.34613919 0.078212295 -330.52679 0 154700 -330.52679 -330.52679 -0.0014833972 -0.0074171281 0.00032732163 0.0026396148 -330.52679 0 154768 -330.52679 -330.52679 0.0019257459 0.0015574848 0.0023736661 0.0018460868 -330.52679 0 Loop time of 0.386453 on 1 procs for 514 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 = -330.526192219 -330.526790201 -330.526790201 Force two-norm initial, final = 0.397523 4.24473e-06 Force max component initial, final = 0.236367 2.9384e-06 Final line search alpha, max atom move = 1 2.9384e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32092 | 0.32092 | 0.32092 | 0.0 | 83.04 Neigh | 0.018306 | 0.018306 | 0.018306 | 0.0 | 4.74 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 3.09 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.11 Other | | 0.03475 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154768 -330.52834 -330.52834 10.568896 -195.22804 207.22259 19.712137 -330.52834 0 154800 -330.52844 -330.52844 -1.1365458 -1.0613447 -1.4202928 -0.92800011 -330.52844 0 154900 -330.52844 -330.52844 0.49746187 0.72082737 -0.023339859 0.79489812 -330.52844 0 154965 -330.52844 -330.52844 -0.061192219 -0.068493125 -0.065850064 -0.04923347 -330.52844 0 Loop time of 0.152221 on 1 procs for 197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528337534 -330.528443956 -330.528443956 Force two-norm initial, final = 0.354076 0.000152152 Force max component initial, final = 0.256596 8.48375e-05 Final line search alpha, max atom move = 1 8.48375e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12735 | 0.12735 | 0.12735 | 0.0 | 83.66 Neigh | 0.0060117 | 0.0060117 | 0.0060117 | 0.0 | 3.95 Comm | 0.0045745 | 0.0045745 | 0.0045745 | 0.0 | 3.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.11 Other | | 0.01409 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154965 -330.50432 -330.50432 89.640365 20.295667 -1.4326333 250.05806 -330.50432 0 155000 -330.50497 -330.50497 -2.0266633 -1.8776528 -0.21189842 -3.9904386 -330.50497 0 155100 -330.50498 -330.50498 -1.1406167 1.1869159 -2.3462492 -2.2625166 -330.50498 0 155200 -330.50498 -330.50498 -0.6007428 -0.89818273 -1.055469 0.1514233 -330.50498 0 155300 -330.50498 -330.50498 -0.16769616 -0.25501874 -0.3358935 0.087823768 -330.50498 0 155400 -330.50498 -330.50498 -0.0029753154 0.0068467849 -0.0014931397 -0.014279591 -330.50498 0 155500 -330.50498 -330.50498 -0.00052538659 -0.0010178027 0.0001435027 -0.00070185975 -330.50498 0 155525 -330.50498 -330.50498 0.0011563307 0.0017883027 0.0034737936 -0.0017931044 -330.50498 0 Loop time of 0.411321 on 1 procs for 560 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 = -330.504321165 -330.504981666 -330.504981666 Force two-norm initial, final = 0.325936 5.38374e-06 Force max component initial, final = 0.309641 4.30208e-06 Final line search alpha, max atom move = 1 4.30208e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.347 | 0.347 | 0.347 | 0.0 | 84.36 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 3.19 Comm | 0.01244 | 0.01244 | 0.01244 | 0.0 | 3.02 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.03813 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 155525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155525 -330.48092 -330.48092 138.01608 -192.67584 249.33671 357.38738 -330.48092 0 155600 -330.48212 -330.48212 -1.7367969 -1.1114472 0.098193938 -4.1971375 -330.48212 0 155700 -330.48214 -330.48214 1.0480607 -0.23792082 1.3597925 2.0223104 -330.48214 0 155800 -330.48214 -330.48214 0.33593064 0.22658195 0.55546429 0.22574569 -330.48214 0 155900 -330.48214 -330.48214 0.056782995 -0.019845677 0.41855211 -0.22835745 -330.48214 0 156000 -330.48214 -330.48214 -0.069960438 -0.010897927 -0.024472956 -0.17451043 -330.48214 0 156100 -330.48214 -330.48214 -0.035485678 -0.018511066 -0.018026606 -0.069919364 -330.48214 0 156200 -330.48214 -330.48214 -0.01995301 -0.01411622 -0.015084414 -0.030658397 -330.48214 0 156300 -330.48214 -330.48214 0.0005725423 6.7350362e-06 0.00043381969 0.0012770722 -330.48214 0 156369 -330.48214 -330.48214 -2.8333737e-05 -0.0001637919 5.7744974e-05 2.1045713e-05 -330.48214 0 Loop time of 0.632544 on 1 procs for 844 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 = -330.480915844 -330.482136705 -330.482136705 Force two-norm initial, final = 0.605424 2.17641e-07 Force max component initial, final = 0.442571 2.02921e-07 Final line search alpha, max atom move = 1 2.02921e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53638 | 0.53638 | 0.53638 | 0.0 | 84.80 Neigh | 0.016725 | 0.016725 | 0.016725 | 0.0 | 2.64 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.01 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.12 Other | | 0.05955 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156369 -330.4446 -330.4446 173.22575 -198.67595 248.87663 469.47658 -330.4446 0 156400 -330.44646 -330.44646 8.3092448 12.63678 11.984999 0.30595483 -330.44646 0 156500 -330.44654 -330.44654 -0.96599638 0.03144274 -1.01266 -1.9167719 -330.44654 0 156600 -330.44654 -330.44654 0.26196304 0.95996324 -0.3041147 0.13004059 -330.44654 0 156700 -330.44654 -330.44654 0.013736287 -0.0044219223 0.030103296 0.015527486 -330.44654 0 156800 -330.44654 -330.44654 -4.3531721e-05 -0.00012243134 -3.797308e-05 2.9809253e-05 -330.44654 0 156900 -330.44654 -330.44654 9.3389428e-06 -2.3598728e-06 2.5390019e-05 4.9866824e-06 -330.44654 0 157000 -330.44654 -330.44654 -2.3127931e-09 -2.6601822e-08 1.727328e-08 2.3901623e-09 -330.44654 0 157020 -330.44654 -330.44654 1.3861825e-08 3.9021133e-09 3.9613748e-08 -1.930388e-09 -330.44654 0 Loop time of 0.504676 on 1 procs for 651 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 = -330.444595459 -330.446539333 -330.446539333 Force two-norm initial, final = 0.724558 4.95883e-11 Force max component initial, final = 0.581429 4.90561e-11 Final line search alpha, max atom move = 1 4.90561e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42013 | 0.42013 | 0.42013 | 0.0 | 83.25 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 4.48 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.12 Other | | 0.04607 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157020 -330.40257 -330.40257 177.32274 -189.39495 226.20473 495.15845 -330.40257 0 157100 -330.40465 -330.40465 -5.2089243 -5.1655348 -4.6675949 -5.7936431 -330.40465 0 157200 -330.40466 -330.40466 -0.1869451 0.028322724 -0.15804494 -0.43111309 -330.40466 0 157300 -330.40466 -330.40466 0.01436559 -0.06395435 0.011753033 0.095298087 -330.40466 0 157400 -330.40466 -330.40466 0.00026141932 0.0023066426 -0.00060044034 -0.00092194428 -330.40466 0 157415 -330.40466 -330.40466 -0.032962104 -0.02745614 -0.045562834 -0.025867337 -330.40466 0 Loop time of 0.323652 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 = -330.402574578 -330.40466165 -330.40466165 Force two-norm initial, final = 0.737842 7.33552e-05 Force max component initial, final = 0.613304 5.64325e-05 Final line search alpha, max atom move = 1 5.64325e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25923 | 0.25923 | 0.25923 | 0.0 | 80.09 Neigh | 0.025116 | 0.025116 | 0.025116 | 0.0 | 7.76 Comm | 0.010223 | 0.010223 | 0.010223 | 0.0 | 3.16 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.11 Other | | 0.02866 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 157415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157415 -330.36027 -330.36027 167.77328 -156.68483 194.08608 465.9186 -330.36027 0 157500 -330.36202 -330.36202 -4.3123669 0.025729935 -9.4822103 -3.4806203 -330.36202 0 157600 -330.36204 -330.36204 -0.12511999 0.77185346 -0.7180479 -0.42916554 -330.36204 0 157700 -330.36204 -330.36204 -0.53800074 -0.26834211 -1.1795484 -0.16611173 -330.36204 0 157800 -330.36204 -330.36204 -0.31467225 -0.30825935 -0.2382375 -0.39751989 -330.36204 0 157868 -330.36204 -330.36204 0.025300528 0.0097040986 0.061070478 0.0051270061 -330.36204 0 Loop time of 0.339758 on 1 procs for 453 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 = -330.360268409 -330.362038147 -330.362038147 Force two-norm initial, final = 0.677557 0.000111093 Force max component initial, final = 0.577154 7.56512e-05 Final line search alpha, max atom move = 1 7.56512e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27051 | 0.27051 | 0.27051 | 0.0 | 79.62 Neigh | 0.02952 | 0.02952 | 0.02952 | 0.0 | 8.69 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 3.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.11 Other | | 0.02854 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157868 -330.32193 -330.32193 153.48745 -99.365376 157.41145 402.41628 -330.32193 0 157900 -330.32315 -330.32315 -2.4379556 -14.825661 6.0875301 1.4242638 -330.32315 0 158000 -330.32322 -330.32322 4.4376923 2.8903258 4.7194 5.7033509 -330.32322 0 158100 -330.32322 -330.32322 -0.62228279 -0.70872049 -1.2309386 0.072810751 -330.32322 0 158200 -330.32322 -330.32322 0.053529431 0.013410282 0.063304167 0.083873846 -330.32322 0 158214 -330.32322 -330.32322 -0.028928717 0.034303837 -0.1171402 -0.0039497827 -330.32322 0 Loop time of 0.262919 on 1 procs for 346 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 = -330.321932139 -330.323223718 -330.323223718 Force two-norm initial, final = 0.569679 0.000154802 Force max component initial, final = 0.498543 0.000145128 Final line search alpha, max atom move = 1 0.000145128 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21084 | 0.21084 | 0.21084 | 0.0 | 80.19 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 8.07 Comm | 0.0081747 | 0.0081747 | 0.0081747 | 0.0 | 3.11 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.03 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.11 Other | | 0.02234 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158214 -330.29111 -330.29111 129.67344 -31.752739 114.57678 306.19627 -330.29111 0 158300 -330.29188 -330.29188 1.8159963 3.3887776 1.9077391 0.15147215 -330.29188 0 158400 -330.29189 -330.29189 0.36625993 -0.20014705 1.0126872 0.28623961 -330.29189 0 158500 -330.29189 -330.29189 0.42334787 -0.15469478 0.93479703 0.48994137 -330.29189 0 158600 -330.29189 -330.29189 0.13005196 0.16108955 0.12783728 0.10122904 -330.29189 0 158700 -330.29189 -330.29189 0.0018901222 0.011193142 -0.0038670513 -0.0016557239 -330.29189 0 158762 -330.29189 -330.29189 0.00097665551 -0.00021670939 0.0012008478 0.0019458282 -330.29189 0 Loop time of 0.421423 on 1 procs for 548 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 = -330.291107512 -330.291885233 -330.291885233 Force two-norm initial, final = 0.423332 2.85757e-06 Force max component initial, final = 0.379377 2.41079e-06 Final line search alpha, max atom move = 1 2.41079e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34904 | 0.34904 | 0.34904 | 0.0 | 82.83 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 4.78 Comm | 0.013021 | 0.013021 | 0.013021 | 0.0 | 3.09 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.12 Other | | 0.0386 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 158762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158762 -330.27023 -330.27023 90.496566 12.569108 68.817143 190.10345 -330.27023 0 158800 -330.27054 -330.27054 -2.8863249 -9.5731537 6.4172965 -5.5031175 -330.27054 0 158900 -330.27055 -330.27055 0.90782271 1.2386364 0.54054159 0.94429017 -330.27055 0 159000 -330.27055 -330.27055 0.99863041 0.12325958 1.0746071 1.7980246 -330.27055 0 159100 -330.27055 -330.27055 0.61525609 1.00132 0.86707402 -0.022625731 -330.27055 0 159200 -330.27055 -330.27055 0.38993363 -0.11987084 0.52857156 0.76110016 -330.27055 0 159300 -330.27055 -330.27055 0.36022376 0.35546028 0.092826319 0.63238468 -330.27055 0 159400 -330.27055 -330.27055 0.06596964 0.0049889249 0.16224408 0.030675919 -330.27055 0 159500 -330.27055 -330.27055 0.0064434716 -0.011256822 0.014569965 0.016017272 -330.27055 0 159521 -330.27055 -330.27055 0.0085652659 0.0059525104 0.0099480639 0.0097952232 -330.27055 0 Loop time of 0.593999 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270228907 -330.270554097 -330.270554097 Force two-norm initial, final = 0.262051 2.52525e-05 Force max component initial, final = 0.235561 1.23278e-05 Final line search alpha, max atom move = 1 1.23278e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50972 | 0.50972 | 0.50972 | 0.0 | 85.81 Neigh | 0.0093899 | 0.0093899 | 0.0093899 | 0.0 | 1.58 Comm | 0.017371 | 0.017371 | 0.017371 | 0.0 | 2.92 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.13 Other | | 0.05662 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 159521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159521 -330.26042 -330.26042 29.003004 9.9494472 19.984568 57.074998 -330.26042 0 159600 -330.26046 -330.26046 -1.7361566 -2.2747416 0.69882505 -3.6325533 -330.26046 0 159700 -330.26046 -330.26046 0.6187806 0.22205717 1.0608751 0.57340951 -330.26046 0 159800 -330.26046 -330.26046 0.3757597 0.61639242 0.28505592 0.22583077 -330.26046 0 159900 -330.26046 -330.26046 0.4574827 -0.059954757 0.24239413 1.1900087 -330.26046 0 160000 -330.26046 -330.26046 0.040525965 -0.021648076 0.054475197 0.088750772 -330.26046 0 160085 -330.26046 -330.26046 -0.028625246 -0.059346062 -0.023496857 -0.0030328185 -330.26046 0 Loop time of 0.413572 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260415923 -330.260464854 -330.260464854 Force two-norm initial, final = 0.081604 9.76712e-05 Force max component initial, final = 0.070728 7.35434e-05 Final line search alpha, max atom move = 1 7.35434e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35856 | 0.35856 | 0.35856 | 0.0 | 86.70 Neigh | 0.003602 | 0.003602 | 0.003602 | 0.0 | 0.87 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 2.87 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.03892 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160085 -330.26191 -330.26191 -44.111556 -20.383519 -30.030673 -81.920477 -330.26191 0 160100 -330.26196 -330.26196 3.3211462 8.2768251 11.518477 -9.8318632 -330.26196 0 160200 -330.26197 -330.26197 -0.36362201 -0.95254759 -0.52849537 0.39017694 -330.26197 0 160300 -330.26197 -330.26197 -0.18717739 -0.46493962 -0.3763881 0.27979556 -330.26197 0 160400 -330.26197 -330.26197 0.012521821 -0.1350183 0.017296353 0.15528741 -330.26197 0 160477 -330.26197 -330.26197 -0.026780066 -0.037147723 -0.025482225 -0.017710251 -330.26197 0 Loop time of 0.303519 on 1 procs for 392 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 = -330.261914134 -330.261966707 -330.261966707 Force two-norm initial, final = 0.114393 6.17938e-05 Force max component initial, final = 0.101519 4.60336e-05 Final line search alpha, max atom move = 1 4.60336e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25873 | 0.25873 | 0.25873 | 0.0 | 85.24 Neigh | 0.0068254 | 0.0068254 | 0.0068254 | 0.0 | 2.25 Comm | 0.0090709 | 0.0090709 | 0.0090709 | 0.0 | 2.99 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.12 Other | | 0.02845 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160477 -330.27459 -330.27459 -106.34634 -30.539713 -77.306029 -211.19327 -330.27459 0 160500 -330.2749 -330.2749 2.4643145 11.828701 7.7325611 -12.168318 -330.2749 0 160600 -330.27492 -330.27492 2.7028748 4.8653275 1.544621 1.6986759 -330.27492 0 160700 -330.27493 -330.27493 0.54159149 -0.081278229 0.18758946 1.5184632 -330.27493 0 160800 -330.27493 -330.27493 0.53733921 0.38344023 0.25117163 0.97740576 -330.27493 0 160900 -330.27493 -330.27493 -0.043534253 0.091383078 -0.15793997 -0.064045867 -330.27493 0 161000 -330.27493 -330.27493 -0.085890224 -0.062703161 -0.016813375 -0.17815414 -330.27493 0 161100 -330.27493 -330.27493 -0.029613385 0.0048155011 -0.0979265 0.0042708434 -330.27493 0 161200 -330.27493 -330.27493 0.010375136 0.0065813079 -0.0039657607 0.02850986 -330.27493 0 161300 -330.27493 -330.27493 -0.017009724 -0.011450448 -0.026094221 -0.013484502 -330.27493 0 161400 -330.27493 -330.27493 5.1422131e-05 7.5347743e-05 2.4810983e-06 7.6437553e-05 -330.27493 0 161500 -330.27493 -330.27493 -8.8008187e-06 6.5867991e-05 2.0517198e-05 -0.00011278765 -330.27493 0 161600 -330.27493 -330.27493 -2.0033275e-09 9.5998721e-07 -1.2214516e-06 2.5545437e-07 -330.27493 0 161700 -330.27493 -330.27493 -1.0465462e-09 -2.8716459e-10 -3.3507211e-09 4.98247e-10 -330.27493 0 161709 -330.27493 -330.27493 -1.8849739e-09 -1.395504e-09 -1.1780978e-09 -3.0813199e-09 -330.27493 0 Loop time of 0.914645 on 1 procs for 1232 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 = -330.274588782 -330.274925396 -330.274925396 Force two-norm initial, final = 0.290169 4.72268e-12 Force max component initial, final = 0.261709 3.81835e-12 Final line search alpha, max atom move = 1 3.81835e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78328 | 0.78328 | 0.78328 | 0.0 | 85.64 Neigh | 0.019184 | 0.019184 | 0.019184 | 0.0 | 2.10 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 2.93 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.12 Other | | 0.08403 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161709 -330.29765 -330.29765 -145.53467 4.3171036 -119.39788 -321.52324 -330.29765 0 161800 -330.29845 -330.29845 6.6518092 8.2105081 7.3115004 4.4334191 -330.29845 0 161900 -330.29846 -330.29846 0.05931233 0.40413306 -0.082728253 -0.14346781 -330.29846 0 162000 -330.29846 -330.29846 0.017510059 0.023064045 -0.23104541 0.26051155 -330.29846 0 162100 -330.29846 -330.29846 -0.027645076 -0.019165735 -0.015113392 -0.048656101 -330.29846 0 162200 -330.29846 -330.29846 -0.015924384 -0.061013717 -0.0081152452 0.021355809 -330.29846 0 162300 -330.29846 -330.29846 -0.0042837107 -0.0088385934 -0.0046227705 0.00061023182 -330.29846 0 162400 -330.29846 -330.29846 -0.011722421 -0.010560242 -0.0058060931 -0.018800929 -330.29846 0 162413 -330.29846 -330.29846 -0.00082988691 -0.019749907 0.0019202558 0.01533999 -330.29846 0 Loop time of 0.559876 on 1 procs for 704 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 = -330.29764911 -330.298456012 -330.298456012 Force two-norm initial, final = 0.439044 3.14698e-05 Force max component initial, final = 0.398393 2.44676e-05 Final line search alpha, max atom move = 1 2.44676e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47149 | 0.47149 | 0.47149 | 0.0 | 84.21 Neigh | 0.019252 | 0.019252 | 0.019252 | 0.0 | 3.44 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.97 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.11 Other | | 0.05173 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 162413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162413 -330.32918 -330.32918 -169.99817 64.338663 -158.36123 -415.97193 -330.32918 0 162500 -330.33053 -330.33053 -5.4629821 -9.3819593 -3.1728392 -3.8341478 -330.33053 0 162600 -330.33054 -330.33054 1.5532594 2.2898676 1.932816 0.43709456 -330.33054 0 162700 -330.33054 -330.33054 0.1999401 0.067836233 0.016054414 0.51592966 -330.33054 0 162800 -330.33054 -330.33054 0.28039778 0.1428781 0.23426194 0.4640533 -330.33054 0 162900 -330.33054 -330.33054 0.06453135 0.10245094 0.062315278 0.028827833 -330.33054 0 162993 -330.33054 -330.33054 -0.016862912 -0.0057124053 -0.01468249 -0.030193841 -330.33054 0 Loop time of 0.47017 on 1 procs for 580 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 = -330.329183108 -330.33054306 -330.33054306 Force two-norm initial, final = 0.575021 4.50212e-05 Force max component initial, final = 0.515359 3.74114e-05 Final line search alpha, max atom move = 1 3.74114e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39003 | 0.39003 | 0.39003 | 0.0 | 82.95 Neigh | 0.021802 | 0.021802 | 0.021802 | 0.0 | 4.64 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.06 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.12 Other | | 0.04327 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162993 -330.36627 -330.36627 -189.04226 117.06309 -194.0569 -490.13296 -330.36627 0 163000 -330.36774 -330.36774 2.8539896 80.116852 -56.435962 -15.118921 -330.36774 0 163100 -330.3682 -330.3682 0.071227913 0.34448948 0.42401682 -0.55482257 -330.3682 0 163200 -330.3682 -330.3682 -0.42490149 -1.1345487 0.17950625 -0.31966197 -330.3682 0 163300 -330.3682 -330.3682 -0.83172998 -0.32379336 -1.6178063 -0.55359028 -330.3682 0 163400 -330.3682 -330.3682 0.10292163 0.1256123 0.10136482 0.08178777 -330.3682 0 163500 -330.3682 -330.3682 0.0079245176 -0.0090467261 0.015229029 0.01759125 -330.3682 0 163600 -330.3682 -330.3682 0.0043164017 -0.00014091172 0.010194834 0.0028952828 -330.3682 0 163700 -330.3682 -330.3682 -8.6857692e-05 -0.0023481015 0.0027460135 -0.00065848509 -330.3682 0 163721 -330.3682 -330.3682 -4.621834e-07 3.0648265e-05 0.0001398469 -0.00017188171 -330.3682 0 Loop time of 0.545744 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366269104 -330.368203278 -330.368203278 Force two-norm initial, final = 0.689192 3.39196e-07 Force max component initial, final = 0.607159 2.12951e-07 Final line search alpha, max atom move = 1 2.12951e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45383 | 0.45383 | 0.45383 | 0.0 | 83.16 Neigh | 0.024597 | 0.024597 | 0.024597 | 0.0 | 4.51 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.16 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.04924 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 163721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163721 -330.40528 -330.40528 -200.00028 150.92074 -223.75422 -527.16736 -330.40528 0 163800 -330.40762 -330.40762 -9.9120847 -11.301111 -13.542234 -4.892909 -330.40762 0 163900 -330.40764 -330.40764 1.1571721 1.4541038 0.65345129 1.3639613 -330.40764 0 164000 -330.40764 -330.40764 0.34898969 -0.25840216 1.0037819 0.30158939 -330.40764 0 164100 -330.40764 -330.40764 0.029729826 0.027969287 -0.010964274 0.072184466 -330.40764 0 164200 -330.40764 -330.40764 0.087642041 0.040279262 0.14415933 0.078487535 -330.40764 0 164300 -330.40764 -330.40764 0.026207025 0.015573638 0.0096042437 0.053443192 -330.40764 0 164400 -330.40764 -330.40764 0.021560453 0.031537911 0.0024972194 0.030646227 -330.40764 0 164500 -330.40764 -330.40764 0.0054883737 -0.0057210514 0.019535485 0.002650687 -330.40764 0 164600 -330.40764 -330.40764 0.00085038197 0.00097683616 0.0014306234 0.0001436863 -330.40764 0 164688 -330.40764 -330.40764 -1.2500931e-06 0.00020809964 -5.2368285e-05 -0.00015948163 -330.40764 0 Loop time of 0.760896 on 1 procs for 967 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405279383 -330.407644876 -330.407644876 Force two-norm initial, final = 0.754716 3.32163e-07 Force max component initial, final = 0.65294 2.57633e-07 Final line search alpha, max atom move = 1 2.57633e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63157 | 0.63157 | 0.63157 | 0.0 | 83.00 Neigh | 0.033421 | 0.033421 | 0.033421 | 0.0 | 4.39 Comm | 0.023947 | 0.023947 | 0.023947 | 0.0 | 3.15 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.12 Other | | 0.07088 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 91 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 : 164688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164688 -330.44145 -330.44145 -194.4955 170.52721 -246.53096 -507.48274 -330.44145 0 164700 -330.44339 -330.44339 -49.879086 -35.080414 -167.59568 53.038835 -330.44339 0 164800 -330.44376 -330.44376 -2.7095915 -9.5225884 6.4441057 -5.0502918 -330.44376 0 164900 -330.44376 -330.44376 -0.012085467 -1.1430812 0.38031068 0.72651407 -330.44376 0 165000 -330.44376 -330.44376 0.82373713 0.43265118 1.4523908 0.58616937 -330.44376 0 165100 -330.44376 -330.44376 0.0052262391 0.001678601 0.0055896537 0.0084104625 -330.44376 0 165200 -330.44376 -330.44376 0.0061457596 0.00919054 0.0055955415 0.0036511973 -330.44376 0 165300 -330.44376 -330.44376 7.537138e-05 7.4093259e-05 -0.00012851379 0.00028053467 -330.44376 0 165400 -330.44376 -330.44376 -1.1321265e-06 2.8927429e-06 2.9446972e-06 -9.2338198e-06 -330.44376 0 165443 -330.44376 -330.44376 2.7340343e-07 2.1596236e-07 1.8465787e-07 4.1959006e-07 -330.44376 0 Loop time of 0.593655 on 1 procs for 755 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 = -330.44144778 -330.443759746 -330.443759746 Force two-norm initial, final = 0.749876 9.96923e-10 Force max component initial, final = 0.628455 5.19705e-10 Final line search alpha, max atom move = 1 5.19705e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49568 | 0.49568 | 0.49568 | 0.0 | 83.50 Neigh | 0.026125 | 0.026125 | 0.026125 | 0.0 | 4.40 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 2.99 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.12 Other | | 0.0532 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 165443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165443 -330.46811 -330.46811 -154.13735 184.78628 -253.61932 -393.579 -330.46811 0 165500 -330.46963 -330.46963 -13.066558 2.2339074 -29.859098 -11.574482 -330.46963 0 165600 -330.46969 -330.46969 1.8826313 20.829582 -9.8289382 -5.3527499 -330.46969 0 165700 -330.46969 -330.46969 0.16270844 -0.098094013 0.067370635 0.5188487 -330.46969 0 165800 -330.46969 -330.46969 -0.096631389 -0.049112145 -0.047983241 -0.19279878 -330.46969 0 165900 -330.46969 -330.46969 -0.14865787 -0.034567355 -0.28718402 -0.12422224 -330.46969 0 166000 -330.46969 -330.46969 -0.0074547695 -0.012878103 0.00037216565 -0.0098583713 -330.46969 0 166100 -330.46969 -330.46969 -0.0015110708 0.00048820949 -0.0040316577 -0.00098976428 -330.46969 0 166200 -330.46969 -330.46969 -9.0153103e-08 -8.2666802e-08 -1.1371973e-07 -7.4072777e-08 -330.46969 0 166300 -330.46969 -330.46969 1.4436534e-08 1.7660689e-08 5.2389016e-09 2.0410011e-08 -330.46969 0 166351 -330.46969 -330.46969 -2.499455e-09 -1.2182997e-10 -1.69045e-09 -5.6860851e-09 -330.46969 0 Loop time of 0.695461 on 1 procs for 908 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 = -330.468107551 -330.469694908 -330.469694908 Force two-norm initial, final = 0.638222 8.86229e-12 Force max component initial, final = 0.487323 7.04142e-12 Final line search alpha, max atom move = 1 7.04142e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58343 | 0.58343 | 0.58343 | 0.0 | 83.89 Neigh | 0.027011 | 0.027011 | 0.027011 | 0.0 | 3.88 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 3.07 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.0627 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166351 -330.47727 -330.47727 -68.245067 197.86354 -235.41902 -167.17972 -330.47727 0 166400 -330.47773 -330.47773 -5.7820356 2.2452482 -13.935264 -5.6560908 -330.47773 0 166500 -330.47776 -330.47776 0.20114616 0.96146692 -0.81144286 0.4534144 -330.47776 0 166600 -330.47776 -330.47776 -1.2197398 1.1399531 -1.8657622 -2.9334102 -330.47776 0 166700 -330.47776 -330.47776 -0.61658869 -1.192577 -0.26000289 -0.39718622 -330.47776 0 166800 -330.47776 -330.47776 -0.051479564 -0.070976788 -0.0052444731 -0.078217432 -330.47776 0 166900 -330.47776 -330.47776 -0.022299072 -0.011367952 -0.049117115 -0.0064121493 -330.47776 0 167000 -330.47776 -330.47776 -0.00017039318 -0.00010361762 -0.00034473213 -6.2829796e-05 -330.47776 0 167091 -330.47776 -330.47776 -0.00012670667 -0.00025941491 -0.00030866645 0.00018796136 -330.47776 0 Loop time of 0.553581 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.477266719 -330.477757755 -330.477757755 Force two-norm initial, final = 0.438925 5.52373e-07 Force max component initial, final = 0.291452 3.82216e-07 Final line search alpha, max atom move = 1 3.82216e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46723 | 0.46723 | 0.46723 | 0.0 | 84.40 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 3.54 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 2.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.04951 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 167091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167091 -330.46195 -330.46195 73.151738 223.42685 -195.67482 191.70319 -330.46195 0 167100 -330.46238 -330.46238 -0.74092693 40.973865 16.719521 -59.916167 -330.46238 0 167200 -330.46247 -330.46247 -0.12491076 -0.15492914 -0.15951377 -0.060289388 -330.46247 0 167300 -330.46247 -330.46247 -2.6606366 -1.1362232 -4.0581234 -2.7875632 -330.46247 0 167400 -330.46247 -330.46247 -2.0160015 -3.0871363 -1.4442178 -1.5166504 -330.46247 0 167500 -330.46247 -330.46247 0.0094219303 -0.018477397 0.0056067917 0.041136396 -330.46247 0 167600 -330.46247 -330.46247 -0.0014305343 -0.0026075581 0.0031695857 -0.0048536304 -330.46247 0 167700 -330.46247 -330.46247 0.036820195 0.028011972 0.054661465 0.027787149 -330.46247 0 167800 -330.46247 -330.46247 0.00058257344 0.00011822617 -6.9300685e-05 0.0016987948 -330.46247 0 167830 -330.46247 -330.46247 0.00089292322 -0.010694376 0.031126698 -0.017753553 -330.46247 0 Loop time of 0.554345 on 1 procs for 739 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 = -330.461947984 -330.462471852 -330.462471852 Force two-norm initial, final = 0.443983 4.68527e-05 Force max component initial, final = 0.276587 3.85469e-05 Final line search alpha, max atom move = 1 3.85469e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47134 | 0.47134 | 0.47134 | 0.0 | 85.03 Neigh | 0.015713 | 0.015713 | 0.015713 | 0.0 | 2.83 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.04 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.11 Other | | 0.04964 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167830 -330.41664 -330.41664 293.19124 295.0533 -154.19046 738.71087 -330.41664 0 167900 -330.42091 -330.42091 -2.116509 -3.230138 -3.1273856 0.007996578 -330.42091 0 168000 -330.42096 -330.42096 -2.9112054 -4.8823283 0.054186384 -3.9054742 -330.42096 0 168100 -330.42096 -330.42096 -2.2320084 -1.1057203 -4.0207227 -1.5695822 -330.42096 0 168200 -330.42096 -330.42096 -0.45308179 0.51448336 -0.55623252 -1.3174962 -330.42096 0 168300 -330.42097 -330.42097 0.11677483 0.13696706 0.26811895 -0.054761513 -330.42097 0 168400 -330.42097 -330.42097 0.091423088 0.20450736 0.19362163 -0.12385972 -330.42097 0 168500 -330.42097 -330.42097 0.048720726 -0.013251363 0.056330048 0.10308349 -330.42097 0 168548 -330.42097 -330.42097 0.00071404709 1.2123883e-05 0.0030368685 -0.00090685112 -330.42097 0 Loop time of 0.57862 on 1 procs for 718 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 = -330.416641893 -330.420965514 -330.420965514 Force two-norm initial, final = 1.03577 7.59733e-06 Force max component initial, final = 0.914532 3.76165e-06 Final line search alpha, max atom move = 1 3.76165e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4749 | 0.4749 | 0.4749 | 0.0 | 82.07 Neigh | 0.032522 | 0.032522 | 0.032522 | 0.0 | 5.62 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 3.08 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.12 Other | | 0.05259 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 168548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168548 -330.34558 -330.34558 440.33098 285.99809 -107.49731 1142.4921 -330.34558 0 168600 -330.35455 -330.35455 -12.476945 -57.171869 20.610455 -0.86942074 -330.35455 0 168700 -330.35477 -330.35477 -3.5469841 -4.5015203 1.8225175 -7.9619493 -330.35477 0 168800 -330.35477 -330.35477 0.5623112 0.34621557 0.1555363 1.1851817 -330.35477 0 168900 -330.35477 -330.35477 0.097794417 -0.010213272 0.021369491 0.28222703 -330.35477 0 169000 -330.35477 -330.35477 0.16782107 0.34164379 0.24419109 -0.082371656 -330.35477 0 169100 -330.35477 -330.35477 0.039497292 -0.0094811754 0.049970483 0.078002569 -330.35477 0 169184 -330.35477 -330.35477 0.0041398001 0.0086655272 -0.0020566315 0.0058105048 -330.35477 0 Loop time of 0.500797 on 1 procs for 636 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 = -330.345581226 -330.354770315 -330.354770315 Force two-norm initial, final = 1.51756 1.33512e-05 Force max component initial, final = 1.41472 1.07342e-05 Final line search alpha, max atom move = 1 1.07342e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40748 | 0.40748 | 0.40748 | 0.0 | 81.37 Neigh | 0.032701 | 0.032701 | 0.032701 | 0.0 | 6.53 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 3.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.04453 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169184 -330.25885 -330.25885 499.9757 217.08131 -61.468083 1344.3139 -330.25885 0 169200 -330.26976 -330.26976 13.304299 -112.44989 374.45594 -222.09315 -330.26976 0 169300 -330.27096 -330.27096 1.0017894 1.3447997 1.5318265 0.12874205 -330.27096 0 169400 -330.27097 -330.27097 -0.25746823 0.1276495 -0.45119162 -0.44886259 -330.27097 0 169500 -330.27097 -330.27097 0.70065308 0.44288448 0.47921026 1.1798645 -330.27097 0 169600 -330.27097 -330.27097 0.053331059 0.40286162 -0.061729005 -0.18113944 -330.27097 0 169700 -330.27097 -330.27097 0.0017290645 0.033599932 -0.0060604794 -0.022352259 -330.27097 0 169800 -330.27097 -330.27097 -0.00063367501 -0.0012708138 -0.00087374526 0.000243534 -330.27097 0 169900 -330.27097 -330.27097 4.445401e-05 0.00010141684 0.00013506196 -0.00010311677 -330.27097 0 170000 -330.27097 -330.27097 1.6701519e-08 1.9524685e-08 -5.4761697e-09 3.6056041e-08 -330.27097 0 170020 -330.27097 -330.27097 1.5083962e-08 1.8398769e-08 1.5315202e-08 1.1537913e-08 -330.27097 0 Loop time of 0.660566 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 = -330.25884759 -330.270967844 -330.270967844 Force two-norm initial, final = 1.75255 3.96787e-11 Force max component initial, final = 1.66514 2.28012e-11 Final line search alpha, max atom move = 1 2.28012e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55088 | 0.55088 | 0.55088 | 0.0 | 83.40 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 4.22 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 3.05 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.12 Other | | 0.06067 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170020 -330.16446 -330.16446 518.59159 145.14963 -19.177509 1429.8026 -330.16446 0 170100 -330.17769 -330.17769 7.6440388 9.5440592 13.786181 -0.39812339 -330.17769 0 170200 -330.17776 -330.17776 -0.46905731 -0.36387882 0.31713196 -1.3604251 -330.17776 0 170300 -330.17776 -330.17776 -0.57591253 -0.088816626 -0.60234682 -1.0365741 -330.17776 0 170400 -330.17776 -330.17776 -0.42866944 -0.18907025 -0.61183646 -0.48510161 -330.17776 0 170500 -330.17776 -330.17776 -0.0020691797 -0.0024179111 -0.00042197635 -0.0033676515 -330.17776 0 170600 -330.17776 -330.17776 -0.00024481292 -0.00047149313 -0.00080248162 0.000539536 -330.17776 0 170700 -330.17776 -330.17776 -8.7071712e-06 2.2198147e-05 -8.5777751e-06 -3.9741885e-05 -330.17776 0 170800 -330.17776 -330.17776 2.146791e-09 8.3674078e-09 7.6253434e-09 -9.5523782e-09 -330.17776 0 170815 -330.17776 -330.17776 1.9644384e-08 1.4669963e-08 2.0188611e-08 2.4074577e-08 -330.17776 0 Loop time of 0.616798 on 1 procs for 795 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 = -330.164463087 -330.177763203 -330.177763203 Force two-norm initial, final = 1.84906 5.11018e-11 Force max component initial, final = 1.77162 2.98213e-11 Final line search alpha, max atom move = 1 2.98213e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51176 | 0.51176 | 0.51176 | 0.0 | 82.97 Neigh | 0.030597 | 0.030597 | 0.030597 | 0.0 | 4.96 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 3.05 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.12 Other | | 0.05471 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170815 -330.06939 -330.06939 516.96178 87.970192 14.208187 1448.707 -330.06939 0 170900 -330.0824 -330.0824 -15.11836 -46.622041 10.030862 -8.7639006 -330.0824 0 171000 -330.08246 -330.08246 1.340532 4.075411 -0.3879607 0.33414568 -330.08246 0 171100 -330.08246 -330.08246 0.62866301 -0.49731958 -1.0766769 3.4599855 -330.08246 0 171200 -330.08246 -330.08246 -0.11905932 -0.016399773 -0.11803586 -0.22274233 -330.08246 0 171300 -330.08246 -330.08246 -0.11387812 -0.0060047564 -0.12626333 -0.20936626 -330.08246 0 171400 -330.08246 -330.08246 -0.056579673 -0.021237879 -0.13792587 -0.010575272 -330.08246 0 171500 -330.08246 -330.08246 -0.050746222 -0.12365799 -0.076834521 0.048253848 -330.08246 0 171600 -330.08246 -330.08246 0.00051141886 0.0010161132 0.0021449436 -0.0016268002 -330.08246 0 171700 -330.08246 -330.08246 6.9730265e-06 9.4841366e-06 3.0316924e-06 8.4032506e-06 -330.08246 0 171800 -330.08246 -330.08246 6.0855226e-07 5.2709535e-06 1.5883509e-06 -5.0336476e-06 -330.08246 0 171866 -330.08246 -330.08246 1.0228961e-07 5.196336e-08 1.3885494e-07 1.1605054e-07 -330.08246 0 Loop time of 0.847267 on 1 procs for 1051 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 = -330.069386353 -330.082462841 -330.082462841 Force two-norm initial, final = 1.86668 2.42958e-10 Force max component initial, final = 1.79569 1.72179e-10 Final line search alpha, max atom move = 1 1.72179e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71237 | 0.71237 | 0.71237 | 0.0 | 84.08 Neigh | 0.029926 | 0.029926 | 0.029926 | 0.0 | 3.53 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 2.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.12 Other | | 0.07849 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171866 -329.97874 -329.97874 493.38302 42.769107 33.97907 1403.4009 -329.97874 0 171900 -329.99025 -329.99025 4.4850441 29.410158 -11.970315 -3.9847107 -329.99025 0 172000 -329.99063 -329.99063 -0.61420805 -0.60363511 -1.6531406 0.41415159 -329.99063 0 172100 -329.99064 -329.99064 0.1475733 0.65918997 -0.40197705 0.18550697 -329.99064 0 172200 -329.99064 -329.99064 0.13453392 -0.11861904 0.22479833 0.29742248 -329.99064 0 172300 -329.99064 -329.99064 -0.21576206 -0.4690292 -0.30576466 0.12750769 -329.99064 0 172400 -329.99064 -329.99064 -0.0022016299 -0.0058256315 0.005820323 -0.0065995813 -329.99064 0 172500 -329.99064 -329.99064 -7.6212682e-05 0.0014623133 -0.0042236943 0.0025327429 -329.99064 0 172539 -329.99064 -329.99064 -0.00037300234 -0.00096472063 -0.00076915369 0.00061486731 -329.99064 0 Loop time of 0.547963 on 1 procs for 673 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 = -329.978744382 -329.99064305 -329.99064305 Force two-norm initial, final = 1.80513 1.73644e-06 Force max component initial, final = 1.74019 1.19696e-06 Final line search alpha, max atom move = 1 1.19696e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44122 | 0.44122 | 0.44122 | 0.0 | 80.52 Neigh | 0.040216 | 0.040216 | 0.040216 | 0.0 | 7.34 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 3.13 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.11 Other | | 0.0486 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172539 -329.89597 -329.89597 452.95412 9.3076099 43.994773 1305.56 -329.89597 0 172600 -329.90595 -329.90595 27.38625 46.129857 26.040856 9.9880348 -329.90595 0 172700 -329.90607 -329.90607 -3.7027983 -1.8156629 -3.9539682 -5.3387639 -329.90607 0 172800 -329.90609 -329.90609 0.77104963 1.1803385 0.81185642 0.32095398 -329.90609 0 172900 -329.90609 -329.90609 -0.021451183 -0.026899844 -0.025029664 -0.012424041 -329.90609 0 173000 -329.90609 -329.90609 -6.011971e-05 -0.00017777721 -0.00017674431 0.00017416239 -329.90609 0 173074 -329.90609 -329.90609 -1.3442719e-06 0.00017349061 -0.00014127453 -3.6248895e-05 -329.90609 0 Loop time of 0.460087 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.895972449 -329.906085939 -329.906085939 Force two-norm initial, final = 1.67799 2.83173e-07 Force max component initial, final = 1.61948 2.15326e-07 Final line search alpha, max atom move = 1 2.15326e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36446 | 0.36446 | 0.36446 | 0.0 | 79.21 Neigh | 0.039554 | 0.039554 | 0.039554 | 0.0 | 8.60 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.26 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.11 Other | | 0.04047 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 97 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 : 173074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173074 -329.82277 -329.82277 404.14599 -16.118934 48.799883 1179.757 -329.82277 0 173100 -329.83041 -329.83041 -31.22075 31.732 -14.534194 -110.86006 -329.83041 0 173200 -329.8308 -329.8308 -0.040705161 -2.0356809 -0.061043945 1.9746094 -329.8308 0 173300 -329.83081 -329.83081 0.91980113 0.50124968 -0.13023541 2.3883891 -329.83081 0 173400 -329.83081 -329.83081 0.078461165 -0.01076914 0.20105056 0.045102073 -329.83081 0 173500 -329.83081 -329.83081 0.14371844 0.41284766 -0.20735549 0.22566314 -329.83081 0 173600 -329.83081 -329.83081 -0.014187061 -0.020491058 0.00050494685 -0.022575071 -329.83081 0 173700 -329.83081 -329.83081 0.011220918 0.0096396811 0.0063251615 0.017697913 -329.83081 0 173800 -329.83081 -329.83081 0.00027023727 0.000870607 0.0010737509 -0.0011336461 -329.83081 0 173900 -329.83081 -329.83081 3.8632136e-06 6.5044663e-06 1.1483278e-06 3.9368466e-06 -329.83081 0 173981 -329.83081 -329.83081 -7.0889134e-09 -1.0378842e-08 3.9101998e-09 -1.4798098e-08 -329.83081 0 Loop time of 0.699785 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822767277 -329.830810357 -329.830810357 Force two-norm initial, final = 1.51584 2.72379e-11 Force max component initial, final = 1.46395 1.83606e-11 Final line search alpha, max atom move = 1 1.83606e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58402 | 0.58402 | 0.58402 | 0.0 | 83.46 Neigh | 0.029648 | 0.029648 | 0.029648 | 0.0 | 4.24 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 3.03 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.11 Other | | 0.06393 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173981 -329.75954 -329.75954 338.36 -45.631219 39.552567 1021.1586 -329.75954 0 174000 -329.76512 -329.76512 23.237637 10.498297 38.603308 20.611306 -329.76512 0 174100 -329.76548 -329.76548 -1.0070694 -6.0101857 -2.3476831 5.3366607 -329.76548 0 174200 -329.76549 -329.76549 -0.91018823 -0.62714876 -1.6333171 -0.47009887 -329.76549 0 174300 -329.76549 -329.76549 0.37223401 0.54693734 0.69911366 -0.12934898 -329.76549 0 174400 -329.76549 -329.76549 -0.040343031 -0.069484901 0.049711056 -0.10125525 -329.76549 0 174500 -329.76549 -329.76549 -0.059871119 -0.11250619 -0.043449836 -0.023657332 -329.76549 0 174600 -329.76549 -329.76549 -0.0093994275 -0.024117112 -0.059801492 0.05572032 -329.76549 0 174700 -329.76549 -329.76549 0.0034711866 0.002896363 0.0028552668 0.0046619299 -329.76549 0 174780 -329.76549 -329.76549 3.0707729e-05 0.00015359129 0.00018455582 -0.00024602392 -329.76549 0 Loop time of 0.631681 on 1 procs for 799 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 = -329.759541362 -329.765491984 -329.765491984 Force two-norm initial, final = 1.31279 4.29803e-07 Force max component initial, final = 1.26757 3.05357e-07 Final line search alpha, max atom move = 1 3.05357e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52242 | 0.52242 | 0.52242 | 0.0 | 82.70 Neigh | 0.031152 | 0.031152 | 0.031152 | 0.0 | 4.93 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 3.11 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.05755 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 87 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 : 174780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174780 -329.70603 -329.70603 275.50976 -59.750786 31.180048 855.10002 -329.70603 0 174800 -329.70988 -329.70988 -8.335733 -7.668195 -1.6913906 -15.647613 -329.70988 0 174900 -329.71013 -329.71013 5.025785 2.6109916 -1.8151349 14.281498 -329.71013 0 175000 -329.71013 -329.71013 -0.032487002 -0.055315937 -0.093914206 0.051769137 -329.71013 0 175100 -329.71013 -329.71013 0.14608299 0.11359847 -0.028644743 0.35329524 -329.71013 0 175200 -329.71013 -329.71013 -0.0020832393 -0.00074014307 0.0044698787 -0.0099794537 -329.71013 0 175300 -329.71013 -329.71013 -0.0010068489 -0.00091345116 -0.001217658 -0.00088943754 -329.71013 0 175400 -329.71013 -329.71013 -0.00012050138 -5.2219451e-05 -0.00017105251 -0.00013823219 -329.71013 0 175500 -329.71013 -329.71013 9.2229264e-06 5.6765049e-06 1.2644307e-05 9.3479672e-06 -329.71013 0 175591 -329.71013 -329.71013 1.2589619e-08 1.5316237e-08 1.3037212e-08 9.4154087e-09 -329.71013 0 Loop time of 0.62257 on 1 procs for 811 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 = -329.706031218 -329.710130536 -329.710130536 Force two-norm initial, final = 1.10036 3.48934e-11 Force max component initial, final = 1.06174 1.90244e-11 Final line search alpha, max atom move = 1 1.90244e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51894 | 0.51894 | 0.51894 | 0.0 | 83.35 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 4.29 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 3.22 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.05603 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175591 -329.66212 -329.66212 211.59991 -60.198042 18.414339 676.58344 -329.66212 0 175600 -329.66416 -329.66416 -390.76263 -392.07074 -174.41606 -605.8011 -329.66416 0 175700 -329.66473 -329.66473 1.5655719 6.8059712 -2.827825 0.71856932 -329.66473 0 175800 -329.66473 -329.66473 1.0522926 2.5799179 1.356109 -0.77914911 -329.66473 0 175900 -329.66473 -329.66473 0.18074856 -0.034612148 0.1883217 0.38853614 -329.66473 0 176000 -329.66473 -329.66473 -0.0013972841 0.010226551 0.0035648098 -0.017983213 -329.66473 0 176100 -329.66473 -329.66473 0.009583191 0.0085483664 0.0081940353 0.012007171 -329.66473 0 176200 -329.66473 -329.66473 -0.00072075396 0.0010458539 -0.0010427966 -0.0021653192 -329.66473 0 176259 -329.66473 -329.66473 3.9856291e-05 0.0016255944 -0.00020361193 -0.0013024136 -329.66473 0 Loop time of 0.506308 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 = -329.662119842 -329.664730434 -329.664730434 Force two-norm initial, final = 0.871673 2.63748e-06 Force max component initial, final = 0.840276 2.01947e-06 Final line search alpha, max atom move = 1 2.01947e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4183 | 0.4183 | 0.4183 | 0.0 | 82.62 Neigh | 0.026146 | 0.026146 | 0.026146 | 0.0 | 5.16 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.12 Other | | 0.04578 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 176259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176259 -329.62807 -329.62807 157.56017 -40.377657 7.1001583 505.958 -329.62807 0 176300 -329.62951 -329.62951 -8.0658397 -26.817396 13.372359 -10.752483 -329.62951 0 176400 -329.62956 -329.62956 -0.13774994 -0.39734984 -0.29005541 0.27415543 -329.62956 0 176500 -329.62956 -329.62956 0.31233696 0.59709553 0.35246812 -0.012552765 -329.62956 0 176600 -329.62956 -329.62956 0.28646682 0.04077579 0.5844711 0.23415357 -329.62956 0 176700 -329.62956 -329.62956 -0.0464236 -0.051069392 -0.1507844 0.062582995 -329.62956 0 176800 -329.62956 -329.62956 -0.024508291 -0.0085448199 0.023692446 -0.088672498 -329.62956 0 176900 -329.62956 -329.62956 -0.0041901529 -0.0060312188 -0.010256094 0.0037168541 -329.62956 0 177000 -329.62956 -329.62956 -0.0019327881 -0.0041331654 -0.0023822499 0.000717051 -329.62956 0 177100 -329.62956 -329.62956 0.00031611232 0.00056782033 0.00033395849 4.655814e-05 -329.62956 0 177188 -329.62956 -329.62956 4.0642922e-07 1.234956e-06 8.9741328e-06 -8.9898012e-06 -329.62956 0 Loop time of 0.681521 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.628074573 -329.629556367 -329.629556367 Force two-norm initial, final = 0.65139 2.17462e-08 Force max component initial, final = 0.628487 1.11663e-08 Final line search alpha, max atom move = 1 1.11663e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57912 | 0.57912 | 0.57912 | 0.0 | 84.97 Neigh | 0.017898 | 0.017898 | 0.017898 | 0.0 | 2.63 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 2.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.12 Other | | 0.06325 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177188 -329.60454 -329.60454 111.7039 -7.5067036 0.70276463 341.91563 -329.60454 0 177200 -329.60515 -329.60515 -5.4737296 -8.9168761 1.8266794 -9.3309922 -329.60515 0 177300 -329.60523 -329.60523 -1.5939849 -0.57903098 -0.23745622 -3.9654675 -329.60523 0 177400 -329.60523 -329.60523 0.52377036 1.1520828 0.64743288 -0.22820456 -329.60523 0 177500 -329.60523 -329.60523 0.19734629 0.27177069 0.30428818 0.015980012 -329.60523 0 177600 -329.60523 -329.60523 0.13317277 -0.0025974941 0.06905346 0.33306235 -329.60523 0 177700 -329.60523 -329.60523 0.22157907 0.31145446 0.37946236 -0.026179626 -329.60523 0 177800 -329.60523 -329.60523 0.080139267 -0.026791309 0.15084987 0.11635924 -329.60523 0 177900 -329.60523 -329.60523 -0.033911044 -0.023831061 -0.042174276 -0.035727796 -329.60523 0 178000 -329.60523 -329.60523 0.0015107784 -0.00055736533 0.0062863925 -0.001196692 -329.60523 0 178100 -329.60523 -329.60523 0.00017736213 -0.00016302882 7.6424228e-05 0.00061869098 -329.60523 0 178200 -329.60523 -329.60523 1.2656998e-05 1.4833224e-05 9.9323453e-06 1.3205426e-05 -329.60523 0 178292 -329.60523 -329.60523 2.2492066e-07 -1.003821e-06 1.5742807e-06 1.0430227e-07 -329.60523 0 Loop time of 0.806479 on 1 procs for 1104 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 = -329.604536893 -329.60522735 -329.60522735 Force two-norm initial, final = 0.439146 4.31416e-09 Force max component initial, final = 0.424779 1.95602e-09 Final line search alpha, max atom move = 1 1.95602e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6923 | 0.6923 | 0.6923 | 0.0 | 85.84 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 1.79 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 2.91 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.12 Other | | 0.07508 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 178292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178292 -329.59233 -329.59233 62.226545 11.73941 -1.6284612 176.56869 -329.59233 0 178300 -329.59247 -329.59247 38.04241 103.20973 -29.617588 40.535084 -329.59247 0 178400 -329.59252 -329.59252 0.46080441 0.56550398 -0.18399124 1.0009005 -329.59252 0 178500 -329.59252 -329.59252 0.16678803 0.049997006 0.03553263 0.41483444 -329.59252 0 178600 -329.59252 -329.59252 0.18643402 0.37447022 -0.12770915 0.31254098 -329.59252 0 178700 -329.59252 -329.59252 0.053337545 0.04058542 0.043732571 0.075694645 -329.59252 0 178800 -329.59252 -329.59252 0.0014709626 0.0010902937 0.0026501028 0.00067249123 -329.59252 0 178900 -329.59252 -329.59252 8.7166905e-06 8.6340019e-06 1.9551151e-05 -2.035081e-06 -329.59252 0 179000 -329.59252 -329.59252 1.0020481e-07 -2.4396902e-07 -6.6881632e-07 1.2133998e-06 -329.59252 0 179100 -329.59252 -329.59252 -5.5682544e-11 3.6418487e-09 -7.1983118e-09 3.3894155e-09 -329.59252 0 179103 -329.59252 -329.59252 4.8839138e-10 2.4222039e-09 -2.98672e-09 2.0296902e-09 -329.59252 0 Loop time of 0.581329 on 1 procs for 811 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 = -329.592327893 -329.5925243 -329.5925243 Force two-norm initial, final = 0.227655 1.22763e-11 Force max component initial, final = 0.219383 3.71119e-12 Final line search alpha, max atom move = 1 3.71119e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49905 | 0.49905 | 0.49905 | 0.0 | 85.85 Neigh | 0.011465 | 0.011465 | 0.011465 | 0.0 | 1.97 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 2.94 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05285 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 179103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179103 -329.59193 -329.59193 1.7842813 1.6846798 -1.2590105 4.9271746 -329.59193 0 179200 -329.59195 -329.59195 0.55294037 0.6653355 1.23959 -0.24610435 -329.59195 0 179300 -329.59195 -329.59195 0.3375289 0.72134707 -0.26247656 0.5537162 -329.59195 0 179400 -329.59195 -329.59195 0.029414521 -0.0005555555 0.064506114 0.024293004 -329.59195 0 179500 -329.59195 -329.59195 -0.078957625 -0.045745771 -0.19353765 0.0024105493 -329.59195 0 179600 -329.59195 -329.59195 -0.0086895072 0.009157351 -0.013999456 -0.021226416 -329.59195 0 179700 -329.59195 -329.59195 -0.015159498 0.0023489154 -0.043272748 -0.0045546609 -329.59195 0 179729 -329.59195 -329.59195 0.0093042458 0.0066580482 0.021234643 2.0045936e-05 -329.59195 0 Loop time of 0.447881 on 1 procs for 626 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 = -329.591934768 -329.591948788 -329.591948788 Force two-norm initial, final = 0.0173611 2.81693e-05 Force max component initial, final = 0.00633527 2.63852e-05 Final line search alpha, max atom move = 1 2.63852e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39055 | 0.39055 | 0.39055 | 0.0 | 87.20 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.56 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 2.86 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.12 Other | | 0.04136 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179729 -329.60336 -329.60336 -58.74761 -11.213776 -0.82876399 -164.20029 -329.60336 0 179800 -329.60353 -329.60353 -0.58880501 -0.90283064 -0.25175893 -0.61182547 -329.60353 0 179900 -329.60353 -329.60353 0.31961915 -0.13742171 0.53683757 0.55944159 -329.60353 0 180000 -329.60353 -329.60353 0.083910057 0.13862076 -0.014281635 0.12739104 -329.60353 0 180035 -329.60353 -329.60353 -0.047544277 -0.05013107 -0.038648789 -0.053852973 -329.60353 0 Loop time of 0.23115 on 1 procs for 306 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 = -329.603360728 -329.603532131 -329.603532131 Force two-norm initial, final = 0.211597 0.000151999 Force max component initial, final = 0.204027 6.69153e-05 Final line search alpha, max atom move = 1 6.69153e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19312 | 0.19312 | 0.19312 | 0.0 | 83.55 Neigh | 0.0096183 | 0.0096183 | 0.0096183 | 0.0 | 4.16 Comm | 0.0070362 | 0.0070362 | 0.0070362 | 0.0 | 3.04 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.12 Other | | 0.02104 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 180035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180035 -329.62621 -329.62621 -105.3589 3.1412481 -2.7389833 -316.47896 -329.62621 0 180100 -329.62682 -329.62682 -0.82746207 2.5855961 -0.3008269 -4.7671554 -329.62682 0 180200 -329.62683 -329.62683 0.72944344 -0.9174968 1.0788851 2.026942 -329.62683 0 180300 -329.62683 -329.62683 0.53518764 0.84081587 -0.29662903 1.0613761 -329.62683 0 180400 -329.62683 -329.62683 0.60063779 1.1585271 0.0077810898 0.63560516 -329.62683 0 180500 -329.62683 -329.62683 0.028851743 0.028011332 0.079717583 -0.021173687 -329.62683 0 180600 -329.62683 -329.62683 0.0064961055 0.0054691512 0.011101622 0.0029175434 -329.62683 0 180700 -329.62683 -329.62683 0.002016987 0.0049316659 -0.00070352612 0.0018228213 -329.62683 0 180800 -329.62683 -329.62683 0.0010451622 -0.000225711 0.0017335929 0.0016276047 -329.62683 0 180855 -329.62683 -329.62683 -0.00046531227 -0.00029793654 -0.00022242618 -0.00087557408 -329.62683 0 Loop time of 0.603797 on 1 procs for 820 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 = -329.626206205 -329.626832883 -329.626832883 Force two-norm initial, final = 0.406424 1.21452e-06 Force max component initial, final = 0.39322 1.08791e-06 Final line search alpha, max atom move = 1 1.08791e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50762 | 0.50762 | 0.50762 | 0.0 | 84.07 Neigh | 0.020811 | 0.020811 | 0.020811 | 0.0 | 3.45 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.11 Other | | 0.05598 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 180855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180855 -329.65978 -329.65978 -144.35619 33.789651 -7.8286636 -459.02957 -329.65978 0 180900 -329.66109 -329.66109 -31.223747 -34.789109 -16.722484 -42.159649 -329.66109 0 181000 -329.66112 -329.66112 0.34061705 0.14841539 0.98316227 -0.10972652 -329.66112 0 181100 -329.66112 -329.66112 0.88254249 0.90234587 0.18583017 1.5594514 -329.66112 0 181200 -329.66112 -329.66112 0.11622099 -0.140021 0.25915373 0.22953025 -329.66112 0 181300 -329.66112 -329.66112 -0.0088193509 0.014816314 -0.050109242 0.0088348755 -329.66112 0 181400 -329.66112 -329.66112 -0.0049591821 -0.016255964 -0.019461131 0.02083955 -329.66112 0 181500 -329.66112 -329.66112 0.0089866409 0.018305863 0.011312468 -0.0026584082 -329.66112 0 181585 -329.66112 -329.66112 -2.0658581e-05 1.8366468e-05 -8.2063126e-05 1.7209162e-06 -329.66112 0 Loop time of 0.540255 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659775702 -329.661120925 -329.661120925 Force two-norm initial, final = 0.590888 7.02884e-07 Force max component initial, final = 0.570281 2.1902e-07 Final line search alpha, max atom move = 1 2.1902e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45004 | 0.45004 | 0.45004 | 0.0 | 83.30 Neigh | 0.02294 | 0.02294 | 0.02294 | 0.0 | 4.25 Comm | 0.017002 | 0.017002 | 0.017002 | 0.0 | 3.15 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.12 Other | | 0.04949 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 181585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181585 -329.70351 -329.70351 -188.0712 53.930812 -16.405659 -601.73876 -329.70351 0 181600 -329.70562 -329.70562 18.010367 -0.39684702 39.858327 14.569621 -329.70562 0 181700 -329.70586 -329.70586 0.78116523 2.3361634 -9.1763523 9.1836846 -329.70586 0 181800 -329.70587 -329.70587 1.5780781 3.6166109 1.5455787 -0.42795517 -329.70587 0 181900 -329.70587 -329.70587 0.20184517 0.052020583 0.89367069 -0.34015577 -329.70587 0 182000 -329.70587 -329.70587 0.16740957 0.21535763 0.12641998 0.16045111 -329.70587 0 182100 -329.70587 -329.70587 3.4329023e-06 -0.0030929555 0.00081709614 0.002286158 -329.70587 0 182102 -329.70587 -329.70587 -0.0078190167 0.0056867764 -0.0094709114 -0.019672915 -329.70587 0 Loop time of 0.420924 on 1 procs for 517 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 = -329.703509324 -329.705872772 -329.705872772 Force two-norm initial, final = 0.775449 2.89094e-05 Force max component initial, final = 0.747474 2.44393e-05 Final line search alpha, max atom move = 1 2.44393e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33918 | 0.33918 | 0.33918 | 0.0 | 80.58 Neigh | 0.028296 | 0.028296 | 0.028296 | 0.0 | 6.72 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 3.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.11 Other | | 0.03968 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 182102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182102 -329.75736 -329.75736 -240.37076 53.100321 -26.630729 -747.58187 -329.75736 0 182200 -329.76105 -329.76105 1.0976656 -0.63624979 -2.6057306 6.5349772 -329.76105 0 182300 -329.76107 -329.76107 -0.62808023 -1.1012529 -0.63406133 -0.1489265 -329.76107 0 182400 -329.76107 -329.76107 -0.22136193 -0.21433886 -0.15930238 -0.29044454 -329.76107 0 182492 -329.76107 -329.76107 0.0024069088 0.014062411 0.0041450345 -0.01098672 -329.76107 0 Loop time of 0.32362 on 1 procs for 390 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 = -329.757356534 -329.76106918 -329.76106918 Force two-norm initial, final = 0.961856 4.54916e-05 Force max component initial, final = 0.928468 1.74588e-05 Final line search alpha, max atom move = 1 1.74588e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25452 | 0.25452 | 0.25452 | 0.0 | 78.65 Neigh | 0.029412 | 0.029412 | 0.029412 | 0.0 | 9.09 Comm | 0.010509 | 0.010509 | 0.010509 | 0.0 | 3.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.11 Other | | 0.02876 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182492 -329.82174 -329.82174 -300.13634 32.52061 -38.891449 -894.03817 -329.82174 0 182500 -329.82592 -329.82592 8.8294246 47.629107 -9.1250878 -12.015746 -329.82592 0 182600 -329.82712 -329.82712 -3.2522946 -3.6154867 -4.8429606 -1.2984364 -329.82712 0 182700 -329.82713 -329.82713 -1.668192 -3.5810025 -0.18171478 -1.2418587 -329.82713 0 182800 -329.82713 -329.82713 -1.0509305 0.10797881 -1.3166076 -1.9441627 -329.82713 0 182900 -329.82713 -329.82713 0.15947347 0.41270158 -0.27975844 0.34547725 -329.82713 0 183000 -329.82713 -329.82713 0.25653987 0.43165131 0.2303397 0.10762859 -329.82713 0 183100 -329.82713 -329.82713 -0.012529194 -0.012567127 -0.0091121542 -0.015908303 -329.82713 0 183200 -329.82713 -329.82713 -3.8189526e-06 -0.00011117475 -0.00014040155 0.00024011943 -329.82713 0 183300 -329.82713 -329.82713 2.9992611e-07 -4.1228401e-07 8.8819736e-07 4.2386499e-07 -329.82713 0 183400 -329.82713 -329.82713 8.7541098e-08 8.9802228e-08 1.1035513e-07 6.2465936e-08 -329.82713 0 183442 -329.82713 -329.82713 -1.0436965e-09 -1.3136076e-09 -1.0025383e-09 -8.1494338e-10 -329.82713 0 Loop time of 0.732669 on 1 procs for 950 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 = -329.821737562 -329.827128785 -329.827128785 Force two-norm initial, final = 1.14803 3.24053e-12 Force max component initial, final = 1.11011 1.63038e-12 Final line search alpha, max atom move = 1 1.63038e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61067 | 0.61067 | 0.61067 | 0.0 | 83.35 Neigh | 0.028156 | 0.028156 | 0.028156 | 0.0 | 3.84 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 3.12 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.12 Other | | 0.0699 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183442 -329.89723 -329.89723 -351.20029 8.8996349 -42.75218 -1019.7483 -329.89723 0 183500 -329.90426 -329.90426 31.647046 102.3478 -21.014445 13.60778 -329.90426 0 183600 -329.9045 -329.9045 1.4751946 -7.4096041 13.545652 -1.710464 -329.9045 0 183700 -329.9045 -329.9045 -0.24314426 -0.25039975 -0.38100978 -0.098023254 -329.9045 0 183800 -329.9045 -329.9045 -0.081152585 0.92550394 -2.3084328 1.1394711 -329.9045 0 183900 -329.9045 -329.9045 0.055679268 -0.021949313 -0.25346262 0.44244974 -329.9045 0 184000 -329.9045 -329.9045 -0.041231762 -0.023155809 0.010430236 -0.11096971 -329.9045 0 184100 -329.9045 -329.9045 -0.14098936 -0.10308079 -0.10339288 -0.21649442 -329.9045 0 184200 -329.9045 -329.9045 -0.0013346317 -0.014190211 -0.0053366753 0.015522991 -329.9045 0 184300 -329.9045 -329.9045 -0.00097630086 -0.025061869 -0.027545191 0.049678158 -329.9045 0 184400 -329.9045 -329.9045 -0.0085255505 -0.0070068033 -0.010359373 -0.0082104748 -329.9045 0 184500 -329.9045 -329.9045 -2.204512e-05 0.00095694961 0.0010740237 -0.0020971087 -329.9045 0 184600 -329.9045 -329.9045 2.3427327e-05 6.8777714e-06 4.4900205e-05 1.8504006e-05 -329.9045 0 184700 -329.9045 -329.9045 1.9945649e-07 1.7827166e-07 2.4838903e-07 1.717088e-07 -329.9045 0 184716 -329.9045 -329.9045 7.1391363e-10 2.8140532e-08 1.5367038e-08 -4.1365829e-08 -329.9045 0 Loop time of 0.973425 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.897234041 -329.904504005 -329.904504005 Force two-norm initial, final = 1.3089 6.69402e-11 Force max component initial, final = 1.26584 5.13552e-11 Final line search alpha, max atom move = 1 5.13552e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79852 | 0.79852 | 0.79852 | 0.0 | 82.03 Neigh | 0.052115 | 0.052115 | 0.052115 | 0.0 | 5.35 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 3.18 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.12 Other | | 0.09047 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184716 -329.98369 -329.98369 -389.97713 -14.354707 -42.045435 -1113.5312 -329.98369 0 184800 -329.99257 -329.99257 25.694869 28.914254 14.535088 33.635264 -329.99257 0 184900 -329.99265 -329.99265 -3.9103523 -3.1534633 -3.2936313 -5.2839624 -329.99265 0 185000 -329.99265 -329.99265 -2.1373179 -3.5373337 -0.94783977 -1.9267801 -329.99265 0 185100 -329.99265 -329.99265 -0.26328783 -0.21890914 -0.27763153 -0.29332283 -329.99265 0 185200 -329.99265 -329.99265 0.0013231708 -0.0033400453 -0.0097436769 0.017053235 -329.99265 0 185300 -329.99265 -329.99265 -0.014129515 -0.01503536 -0.022166374 -0.0051868112 -329.99265 0 185400 -329.99265 -329.99265 -0.0085813108 -0.013436266 0.0049155921 -0.017223259 -329.99265 0 185479 -329.99265 -329.99265 0.00047737493 0.00052333709 0.00057607583 0.00033271187 -329.99265 0 Loop time of 0.604701 on 1 procs for 763 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 = -329.98368755 -329.99265381 -329.99265381 Force two-norm initial, final = 1.4303 1.08593e-06 Force max component initial, final = 1.38178 7.14609e-07 Final line search alpha, max atom move = 1 7.14609e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49683 | 0.49683 | 0.49683 | 0.0 | 82.16 Neigh | 0.032288 | 0.032288 | 0.032288 | 0.0 | 5.34 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 3.12 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.11 Other | | 0.0559 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185479 -330.07891 -330.07891 -409.22731 -33.324344 -32.143314 -1162.2143 -330.07891 0 185500 -330.08845 -330.08845 63.920102 55.250833 59.596394 76.913079 -330.08845 0 185600 -330.08915 -330.08915 -1.5107003 0.84844572 -0.69543895 -4.6851078 -330.08915 0 185700 -330.08918 -330.08918 1.0680654 -0.11600584 2.5917021 0.72849987 -330.08918 0 185800 -330.08918 -330.08918 0.19327865 0.65407615 0.1753041 -0.2495443 -330.08918 0 185900 -330.08918 -330.08918 0.036447298 0.15446848 0.024636077 -0.069762663 -330.08918 0 186000 -330.08918 -330.08918 0.0092081343 0.020494104 0.02288768 -0.015757381 -330.08918 0 186100 -330.08918 -330.08918 0.0033218878 0.00055422917 0.0053198238 0.0040916106 -330.08918 0 186200 -330.08918 -330.08918 -1.526679e-06 -1.2344895e-05 -4.9033272e-06 1.2668185e-05 -330.08918 0 186263 -330.08918 -330.08918 1.6068435e-06 1.5012049e-06 1.5563958e-06 1.7629298e-06 -330.08918 0 Loop time of 0.661976 on 1 procs for 784 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 = -330.078906491 -330.089182177 -330.089182177 Force two-norm initial, final = 1.49508 3.48994e-09 Force max component initial, final = 1.44168 2.18728e-09 Final line search alpha, max atom move = 1 2.18728e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53232 | 0.53232 | 0.53232 | 0.0 | 80.41 Neigh | 0.045666 | 0.045666 | 0.045666 | 0.0 | 6.90 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 3.17 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.11 Other | | 0.06211 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186263 -330.17874 -330.17874 -411.41194 -58.219958 -14.317828 -1161.698 -330.17874 0 186300 -330.18921 -330.18921 3.6350582 39.89821 -71.774143 42.781108 -330.18921 0 186400 -330.18957 -330.18957 -8.3767444 8.9096694 -13.796384 -20.243519 -330.18957 0 186500 -330.18966 -330.18966 -3.6197673 -2.5185635 -9.8197265 1.478988 -330.18966 0 186600 -330.18967 -330.18967 -1.7120143 -1.1532148 -4.0368833 0.054055251 -330.18967 0 186700 -330.18967 -330.18967 1.0830331 1.7062243 0.51806464 1.0248105 -330.18967 0 186800 -330.18967 -330.18967 -0.014412798 -0.14842624 -0.085638347 0.19082619 -330.18967 0 186900 -330.18967 -330.18967 0.12738593 0.14936302 0.17323465 0.059560129 -330.18967 0 187000 -330.18967 -330.18967 0.10533609 0.12579913 0.029524989 0.16068416 -330.18967 0 187100 -330.18967 -330.18967 0.00037785788 -3.60242e-05 0.00083176895 0.0003378289 -330.18967 0 187200 -330.18967 -330.18967 0.0010892804 0.00084496462 0.0012365417 0.0011863348 -330.18967 0 187300 -330.18967 -330.18967 0.00046163729 0.00010456688 0.00039039831 0.00088994669 -330.18967 0 187400 -330.18967 -330.18967 -1.4467179e-07 -1.9433391e-07 -1.1689241e-07 -1.2278903e-07 -330.18967 0 187445 -330.18967 -330.18967 -1.3844095e-09 -5.6208439e-09 -1.130379e-08 1.2771405e-08 -330.18967 0 Loop time of 0.922685 on 1 procs for 1182 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 = -330.178742864 -330.189668475 -330.189668475 Force two-norm initial, final = 1.49776 2.39758e-11 Force max component initial, final = 1.44051 1.58404e-11 Final line search alpha, max atom move = 1 1.58404e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73252 | 0.73252 | 0.73252 | 0.0 | 79.39 Neigh | 0.076105 | 0.076105 | 0.076105 | 0.0 | 8.25 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 3.35 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.11 Other | | 0.08187 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 200 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187445 -330.27725 -330.27725 -394.41657 -90.757261 14.175082 -1106.6675 -330.27725 0 187500 -330.28775 -330.28775 -40.725282 -142.44939 25.657827 -5.3842798 -330.28775 0 187600 -330.28797 -330.28797 -0.071975099 -0.26629321 -1.2276503 1.2780183 -330.28797 0 187700 -330.28797 -330.28797 -1.0600034 -2.5053396 -1.1560674 0.48139698 -330.28797 0 187800 -330.28797 -330.28797 -0.031620918 -0.15985789 0.058005609 0.0069895238 -330.28797 0 187900 -330.28797 -330.28797 -0.27678548 -0.61117552 -0.036906905 -0.18227403 -330.28797 0 188000 -330.28797 -330.28797 -0.10500201 -0.23212858 0.017943617 -0.10082106 -330.28797 0 188100 -330.28797 -330.28797 -0.016820079 -0.029801296 -0.016732077 -0.0039268642 -330.28797 0 188200 -330.28797 -330.28797 -0.040827149 -0.05071955 -0.046848626 -0.024913271 -330.28797 0 188300 -330.28797 -330.28797 0.0024250288 0.0066844952 0.00063718817 -4.6597025e-05 -330.28797 0 188363 -330.28797 -330.28797 0.00089583715 -0.0035304518 -0.00076777794 0.0069857412 -330.28797 0 Loop time of 0.67699 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277254507 -330.287972572 -330.287972572 Force two-norm initial, final = 1.432 9.82882e-06 Force max component initial, final = 1.3718 8.66177e-06 Final line search alpha, max atom move = 1 8.66177e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5582 | 0.5582 | 0.5582 | 0.0 | 82.45 Neigh | 0.033899 | 0.033899 | 0.033899 | 0.0 | 5.01 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 3.20 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.12 Other | | 0.06224 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188363 -330.36701 -330.36701 -353.14807 -127.87478 51.394586 -982.96403 -330.36701 0 188400 -330.37598 -330.37598 0.11527273 -20.960577 31.970627 -10.664231 -330.37598 0 188500 -330.37629 -330.37629 -9.0443836 -2.9676623 -12.367829 -11.79766 -330.37629 0 188600 -330.3763 -330.3763 0.24933891 0.70523214 -0.62503005 0.66781463 -330.3763 0 188700 -330.3763 -330.3763 0.11211542 0.25611455 0.32659674 -0.24636503 -330.3763 0 188800 -330.3763 -330.3763 0.0087547005 0.0075687648 0.010985363 0.0077099734 -330.3763 0 188865 -330.3763 -330.3763 0.014241248 0.0076230326 0.020998524 0.014102188 -330.3763 0 Loop time of 0.409585 on 1 procs for 502 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 = -330.367013929 -330.376295877 -330.376295877 Force two-norm initial, final = 1.28125 3.29387e-05 Force max component initial, final = 1.21807 2.60103e-05 Final line search alpha, max atom move = 1 2.60103e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3204 | 0.3204 | 0.3204 | 0.0 | 78.23 Neigh | 0.039022 | 0.039022 | 0.039022 | 0.0 | 9.53 Comm | 0.01325 | 0.01325 | 0.01325 | 0.0 | 3.23 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03634 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188865 -330.43965 -330.43965 -277.64487 -160.20737 92.181516 -764.90875 -330.43965 0 188900 -330.44563 -330.44563 17.668064 -53.217747 28.636569 77.585369 -330.44563 0 189000 -330.44603 -330.44603 5.5173003 15.012491 2.7498658 -1.210456 -330.44603 0 189100 -330.44603 -330.44603 0.52508393 0.16437467 0.44856184 0.96231528 -330.44603 0 189200 -330.44603 -330.44603 0.14795824 0.1197092 0.27706773 0.047097772 -330.44603 0 189300 -330.44603 -330.44603 0.17091805 0.31397636 -0.014732223 0.21351002 -330.44603 0 189400 -330.44603 -330.44603 0.036868295 -0.056754675 0.061008325 0.10635124 -330.44603 0 189500 -330.44603 -330.44603 0.0040879792 0.0058920164 0.0020439251 0.0043279961 -330.44603 0 189600 -330.44603 -330.44603 0.00021877222 0.00027381677 0.0001688647 0.0002136352 -330.44603 0 189700 -330.44603 -330.44603 2.7568758e-09 5.9078532e-12 -4.5570894e-09 1.2821809e-08 -330.44603 0 189758 -330.44603 -330.44603 1.8473036e-09 -5.8384787e-09 4.6545059e-09 6.7258836e-09 -330.44603 0 Loop time of 0.666421 on 1 procs for 893 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 = -330.439650698 -330.446032316 -330.446032316 Force two-norm initial, final = 1.01583 1.3818e-11 Force max component initial, final = 0.947592 8.33442e-12 Final line search alpha, max atom move = 1 8.33442e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55172 | 0.55172 | 0.55172 | 0.0 | 82.79 Neigh | 0.032673 | 0.032673 | 0.032673 | 0.0 | 4.90 Comm | 0.020825 | 0.020825 | 0.020825 | 0.0 | 3.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.06025 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189758 -330.48791 -330.48791 -155.35177 -164.23649 136.41278 -438.23159 -330.48791 0 189800 -330.49026 -330.49026 40.688267 35.852848 12.544278 73.667676 -330.49026 0 189900 -330.49045 -330.49045 -9.6066294 -8.4968868 -16.064763 -4.2582383 -330.49045 0 190000 -330.49046 -330.49046 -0.24434201 3.1350937 1.6637836 -5.5319033 -330.49046 0 190100 -330.49046 -330.49046 0.039022108 0.03247269 0.071912268 0.012681365 -330.49046 0 190200 -330.49046 -330.49046 0.12258944 0.048120766 0.2419431 0.07770445 -330.49046 0 190300 -330.49046 -330.49046 0.0017582303 0.0023864842 0.0039364949 -0.0010482881 -330.49046 0 190400 -330.49046 -330.49046 0.0065891695 0.010746325 0.010331148 -0.0013099643 -330.49046 0 190500 -330.49046 -330.49046 9.2618211e-05 0.0001708854 0.00030205773 -0.00019508849 -330.49046 0 190600 -330.49046 -330.49046 -3.5033729e-10 -1.5238953e-08 -9.3119028e-09 2.3499844e-08 -330.49046 0 190629 -330.49046 -330.49046 -6.3485604e-09 1.5566133e-08 -1.971507e-08 -1.4896744e-08 -330.49046 0 Loop time of 0.666685 on 1 procs for 871 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 = -330.48791371 -330.490463035 -330.490463035 Force two-norm initial, final = 0.627572 3.69366e-11 Force max component initial, final = 0.542764 2.44078e-11 Final line search alpha, max atom move = 1 2.44078e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53739 | 0.53739 | 0.53739 | 0.0 | 80.61 Neigh | 0.047385 | 0.047385 | 0.047385 | 0.0 | 7.11 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 3.20 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.11 Other | | 0.05967 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190629 -330.50868 -330.50868 -39.58616 -164.32804 171.96123 -126.39168 -330.50868 0 190700 -330.50899 -330.50899 -0.57358585 -3.723167 -0.011355857 2.0137653 -330.50899 0 190800 -330.50899 -330.50899 0.71244513 -0.53910183 0.75097952 1.9254577 -330.50899 0 190900 -330.50899 -330.50899 1.4160213 -0.23443119 2.4872759 1.9952192 -330.50899 0 191000 -330.50899 -330.50899 0.3546527 1.1545934 0.10669428 -0.19732956 -330.50899 0 191100 -330.50899 -330.50899 -0.0085121061 -0.0070701299 -0.0090437016 -0.0094224868 -330.50899 0 191200 -330.50899 -330.50899 -1.46502e-05 1.483271e-06 -2.6010852e-05 -1.9423018e-05 -330.50899 0 Loop time of 0.446171 on 1 procs for 571 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 = -330.508677949 -330.508993277 -330.508993277 Force two-norm initial, final = 0.338374 7.14235e-08 Force max component initial, final = 0.212948 3.22011e-08 Final line search alpha, max atom move = 1 3.22011e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37712 | 0.37712 | 0.37712 | 0.0 | 84.52 Neigh | 0.011861 | 0.011861 | 0.011861 | 0.0 | 2.66 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.07 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.04288 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 191200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191200 -330.50433 -330.50433 56.190228 -180.98712 215.7169 133.8409 -330.50433 0 191300 -330.50462 -330.50462 0.25527021 0.44751666 -0.9773207 1.2956147 -330.50462 0 191400 -330.50462 -330.50462 -0.14195531 1.166239 -0.25579467 -1.3363103 -330.50462 0 191500 -330.50462 -330.50462 -0.022067715 0.07680545 0.081318183 -0.22432678 -330.50462 0 191600 -330.50462 -330.50462 -0.0085478762 -0.0031863242 -0.003357849 -0.019099455 -330.50462 0 191700 -330.50462 -330.50462 0.0077439535 0.011144813 0.00054653883 0.011540509 -330.50462 0 191800 -330.50462 -330.50462 0.0028772183 0.0055635243 0.0018511488 0.0012169817 -330.50462 0 191817 -330.50462 -330.50462 -0.0021783434 -0.0028705337 -0.0023173461 -0.0013471502 -330.50462 0 Loop time of 0.443791 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 = -330.50432893 -330.504616627 -330.504616627 Force two-norm initial, final = 0.390305 1.06333e-05 Force max component initial, final = 0.267124 3.5558e-06 Final line search alpha, max atom move = 1 3.5558e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38038 | 0.38038 | 0.38038 | 0.0 | 85.71 Neigh | 0.0084221 | 0.0084221 | 0.0084221 | 0.0 | 1.90 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.96 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.0412 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191817 -330.47376 -330.47376 134.45721 32.757825 7.2232743 363.39052 -330.47376 0 191900 -330.47498 -330.47498 -1.3178141 -1.6431545 -2.5606817 0.25039399 -330.47498 0 192000 -330.47498 -330.47498 1.6600448 2.527183 2.6878592 -0.23490788 -330.47498 0 192100 -330.47498 -330.47498 -0.012012401 -0.092977177 -0.01736043 0.074300405 -330.47498 0 192200 -330.47498 -330.47498 0.00011435643 0.004162464 -0.002326256 -0.0014931387 -330.47498 0 192300 -330.47498 -330.47498 -5.4751063e-05 -8.0465113e-05 -4.8655077e-05 -3.5132998e-05 -330.47498 0 192358 -330.47498 -330.47498 -1.8390489e-06 9.8442014e-06 -3.579417e-06 -1.1781931e-05 -330.47498 0 Loop time of 0.408486 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.473762197 -330.474984139 -330.474984139 Force two-norm initial, final = 0.47295 1.96034e-08 Force max component initial, final = 0.450006 1.45883e-08 Final line search alpha, max atom move = 1 1.45883e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33709 | 0.33709 | 0.33709 | 0.0 | 82.52 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 5.09 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 3.13 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.12 Other | | 0.03723 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 192358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192358 -330.44385 -330.44385 178.98057 -177.56835 244.60111 469.90895 -330.44385 0 192400 -330.44572 -330.44572 -1.5854647 -1.6627139 -2.5888258 -0.50485428 -330.44572 0 192500 -330.44576 -330.44576 -0.31991868 -0.52799597 -0.094565679 -0.3371944 -330.44576 0 192600 -330.44576 -330.44576 -0.61239283 -0.43714505 -0.32261752 -1.0774159 -330.44576 0 192700 -330.44576 -330.44576 -0.075653584 -0.227418 -0.14168517 0.14214243 -330.44576 0 192799 -330.44576 -330.44576 -0.0042012859 -0.011335099 -0.017304985 0.016036227 -330.44576 0 Loop time of 0.336922 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443845038 -330.445763488 -330.445763488 Force two-norm initial, final = 0.713938 3.26205e-05 Force max component initial, final = 0.581963 2.14297e-05 Final line search alpha, max atom move = 1 2.14297e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27659 | 0.27659 | 0.27659 | 0.0 | 82.09 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 5.59 Comm | 0.010603 | 0.010603 | 0.010603 | 0.0 | 3.15 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.03044 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 192799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192799 -330.40301 -330.40301 199.03659 -185.77164 236.21864 546.66276 -330.40301 0 192800 -330.40319 -330.40319 -225.29794 -386.99528 -176.36905 -112.52948 -330.40319 0 192900 -330.40547 -330.40547 -7.4814933 -9.2849349 1.9136769 -15.073222 -330.40547 0 193000 -330.40547 -330.40547 0.59988077 0.062703712 0.45346196 1.2834766 -330.40547 0 193100 -330.40547 -330.40547 -0.1193193 1.5914122 -2.3658584 0.41648833 -330.40547 0 193200 -330.40547 -330.40547 0.0012033325 -0.014632579 -0.0046982687 0.022940845 -330.40547 0 193300 -330.40547 -330.40547 4.7209959e-06 8.625338e-05 -0.0001518799 7.978951e-05 -330.40547 0 193400 -330.40547 -330.40547 5.6515464e-07 -1.5909834e-06 2.3016541e-06 9.8479324e-07 -330.40547 0 193500 -330.40547 -330.40547 3.5630763e-07 -1.65565e-07 6.2104367e-07 6.1344422e-07 -330.40547 0 193563 -330.40547 -330.40547 -9.101219e-10 -1.2243547e-09 -3.2686046e-09 1.7625937e-09 -330.40547 0 Loop time of 0.598569 on 1 procs for 764 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 = -330.403007513 -330.4054718 -330.4054718 Force two-norm initial, final = 0.799168 7.84572e-12 Force max component initial, final = 0.6771 4.04835e-12 Final line search alpha, max atom move = 1 4.04835e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50048 | 0.50048 | 0.50048 | 0.0 | 83.61 Neigh | 0.022817 | 0.022817 | 0.022817 | 0.0 | 3.81 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 3.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.12 Other | | 0.05628 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 193563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193563 -330.35806 -330.35806 198.04615 -173.88121 214.07661 553.94305 -330.35806 0 193600 -330.36038 -330.36038 -3.6732805 2.4468605 -41.691421 28.224719 -330.36038 0 193700 -330.36047 -330.36047 0.0091305163 -0.09671115 0.14397459 -0.01987189 -330.36047 0 193800 -330.36047 -330.36047 0.56863534 1.0348624 0.0069723059 0.66407131 -330.36047 0 193900 -330.36047 -330.36047 0.2464576 0.085900787 0.14148944 0.51198256 -330.36047 0 194000 -330.36047 -330.36047 -0.057937658 -0.016255204 -0.086891609 -0.07066616 -330.36047 0 194079 -330.36047 -330.36047 0.00099084993 0.00066657269 0.0013850713 0.00092090583 -330.36047 0 Loop time of 0.417766 on 1 procs for 516 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 = -330.358058635 -330.36046843 -330.36046843 Force two-norm initial, final = 0.79359 2.78394e-06 Force max component initial, final = 0.686207 1.71577e-06 Final line search alpha, max atom move = 1 1.71577e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34411 | 0.34411 | 0.34411 | 0.0 | 82.37 Neigh | 0.02196 | 0.02196 | 0.02196 | 0.0 | 5.26 Comm | 0.013326 | 0.013326 | 0.013326 | 0.0 | 3.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03781 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 194079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194079 -330.31403 -330.31403 184.38293 -139.91631 182.8862 510.17888 -330.31403 0 194100 -330.31591 -330.31591 43.461585 64.150144 26.348824 39.885787 -330.31591 0 194200 -330.31604 -330.31604 2.1331451 -0.404107 3.4736732 3.3298691 -330.31604 0 194300 -330.31604 -330.31604 0.49219061 0.98839597 0.53411654 -0.045940677 -330.31604 0 194400 -330.31604 -330.31604 0.98801417 0.26977693 0.49761485 2.1966507 -330.31604 0 194500 -330.31604 -330.31604 0.11586426 0.13227402 0.42838187 -0.21306309 -330.31604 0 194600 -330.31604 -330.31604 0.016630959 0.096891189 -0.065282111 0.018283799 -330.31604 0 194648 -330.31604 -330.31604 0.0022908741 0.012814904 -0.0028817462 -0.0030605356 -330.31604 0 Loop time of 0.412006 on 1 procs for 569 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 = -330.314030163 -330.31604152 -330.31604152 Force two-norm initial, final = 0.718594 1.6877e-05 Force max component initial, final = 0.63207 1.58819e-05 Final line search alpha, max atom move = 1 1.58819e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34837 | 0.34837 | 0.34837 | 0.0 | 84.55 Neigh | 0.014035 | 0.014035 | 0.014035 | 0.0 | 3.41 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 2.98 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.11 Other | | 0.03678 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194648 -330.27504 -330.27504 163.90723 -85.534885 146.21077 431.04582 -330.27504 0 194700 -330.27645 -330.27645 8.790696 20.168781 -2.8216693 9.0249761 -330.27645 0 194800 -330.27648 -330.27648 1.5751556 3.9567369 -3.998739 4.767469 -330.27648 0 194900 -330.27648 -330.27648 0.52722648 1.007207 -0.57613946 1.1506119 -330.27648 0 195000 -330.27648 -330.27648 0.02143132 0.031053191 0.092916719 -0.059675949 -330.27648 0 195100 -330.27648 -330.27648 0.080082815 0.031009004 0.13253233 0.076707113 -330.27648 0 195200 -330.27648 -330.27648 0.048931433 0.10328617 -0.027322029 0.070830155 -330.27648 0 195300 -330.27648 -330.27648 0.037575567 0.07427814 0.040891504 -0.0024429441 -330.27648 0 195400 -330.27648 -330.27648 -0.0028181006 -0.004558332 -0.0015681577 -0.0023278122 -330.27648 0 195500 -330.27648 -330.27648 -5.6920549e-06 0.00027552956 -0.00014630289 -0.00014630284 -330.27648 0 195600 -330.27648 -330.27648 6.4932265e-06 2.8450612e-06 8.5027575e-06 8.131861e-06 -330.27648 0 195700 -330.27648 -330.27648 6.0865419e-08 8.0383059e-08 3.5159759e-08 6.7053438e-08 -330.27648 0 195748 -330.27648 -330.27648 -1.8614259e-08 -2.3294644e-08 -1.9097655e-08 -1.3450479e-08 -330.27648 0 Loop time of 0.851407 on 1 procs for 1100 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 = -330.275042144 -330.276483116 -330.276483116 Force two-norm initial, final = 0.59561 4.13285e-11 Force max component initial, final = 0.534095 2.88707e-11 Final line search alpha, max atom move = 1 2.88707e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72822 | 0.72822 | 0.72822 | 0.0 | 85.53 Neigh | 0.015933 | 0.015933 | 0.015933 | 0.0 | 1.87 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 2.97 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.13 Other | | 0.08067 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 195748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195748 -330.24423 -330.24423 137.23183 -25.235145 107.72297 329.20766 -330.24423 0 195800 -330.24507 -330.24507 -2.2811212 -3.6229311 -0.79141355 -2.429019 -330.24507 0 195900 -330.24508 -330.24508 1.177546 1.7410903 -0.39098974 2.1825373 -330.24508 0 196000 -330.24508 -330.24508 0.65021465 0.93456636 0.11701905 0.89905854 -330.24508 0 196100 -330.24508 -330.24508 0.14204514 -0.94925123 0.097707032 1.2776796 -330.24508 0 196200 -330.24508 -330.24508 -0.024724867 -0.036793265 -0.028345728 -0.0090356071 -330.24508 0 196300 -330.24508 -330.24508 -0.00016530538 0.033191723 -0.026526651 -0.0071609882 -330.24508 0 196400 -330.24508 -330.24508 -0.00034131207 -0.0011470982 0.0065992106 -0.0064760486 -330.24508 0 196434 -330.24508 -330.24508 0.00083650355 -0.0030204836 0.003253891 0.0022761032 -330.24508 0 Loop time of 0.508134 on 1 procs for 686 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 = -330.244234554 -330.245082759 -330.245082759 Force two-norm initial, final = 0.447518 6.922e-06 Force max component initial, final = 0.407959 4.03262e-06 Final line search alpha, max atom move = 1 4.03262e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4318 | 0.4318 | 0.4318 | 0.0 | 84.98 Neigh | 0.014097 | 0.014097 | 0.014097 | 0.0 | 2.77 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 2.96 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.04645 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 196434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196434 -330.22364 -330.22364 94.382984 11.147891 65.241829 206.75923 -330.22364 0 196500 -330.22398 -330.22398 -1.1009308 0.1867515 0.32098241 -3.8105264 -330.22398 0 196600 -330.22398 -330.22398 -1.2248348 0.82649627 -2.2310553 -2.2699454 -330.22398 0 196700 -330.22398 -330.22398 -0.15851624 -0.29293408 -0.041774894 -0.14083975 -330.22398 0 196800 -330.22398 -330.22398 0.00071113559 0.14104327 0.023726728 -0.16263659 -330.22398 0 196878 -330.22398 -330.22398 0.0076781303 0.006365642 0.0096810193 0.0069877296 -330.22398 0 Loop time of 0.347435 on 1 procs for 444 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 = -330.223636691 -330.22398446 -330.22398446 Force two-norm initial, final = 0.280441 1.78795e-05 Force max component initial, final = 0.256245 1.1999e-05 Final line search alpha, max atom move = 1 1.1999e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28901 | 0.28901 | 0.28901 | 0.0 | 83.18 Neigh | 0.015424 | 0.015424 | 0.015424 | 0.0 | 4.44 Comm | 0.010736 | 0.010736 | 0.010736 | 0.0 | 3.09 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.12 Other | | 0.0318 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 196878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196878 -330.21417 -330.21417 31.285001 7.7126751 19.384339 66.75799 -330.21417 0 196900 -330.21422 -330.21422 -1.3548423 -1.3730759 -1.8174054 -0.8740456 -330.21422 0 197000 -330.21422 -330.21422 -0.094817486 0.10183237 -0.43223091 0.04594608 -330.21422 0 197100 -330.21422 -330.21422 0.18291596 -0.062864285 0.19047958 0.42113259 -330.21422 0 197200 -330.21422 -330.21422 0.095058539 0.17938729 0.14519261 -0.039404283 -330.21422 0 197300 -330.21422 -330.21422 -0.030324221 -0.050884328 -0.022770631 -0.017317705 -330.21422 0 197400 -330.21422 -330.21422 -0.011530194 -0.0049858458 -0.020800734 -0.0088040019 -330.21422 0 197500 -330.21422 -330.21422 -0.0027101578 -0.0015402113 0.0024944936 -0.0090847556 -330.21422 0 197561 -330.21422 -330.21422 0.003714308 0.0046150941 0.0047794165 0.0017484133 -330.21422 0 Loop time of 0.507951 on 1 procs for 683 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 = -330.214173003 -330.214224827 -330.214224827 Force two-norm initial, final = 0.0922223 2.45789e-05 Force max component initial, final = 0.0827416 5.9239e-06 Final line search alpha, max atom move = 1 5.9239e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43772 | 0.43772 | 0.43772 | 0.0 | 86.17 Neigh | 0.0065172 | 0.0065172 | 0.0065172 | 0.0 | 1.28 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 2.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.12 Other | | 0.04825 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 197561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197561 -330.21606 -330.21606 -41.902007 -18.65153 -27.660676 -79.393814 -330.21606 0 197600 -330.21611 -330.21611 2.6213971 1.7311104 4.5394773 1.5936036 -330.21611 0 197700 -330.21611 -330.21611 -0.73452299 -1.7118927 -0.3350672 -0.15660903 -330.21611 0 197800 -330.21611 -330.21611 -0.55599966 -0.73589614 -0.086086062 -0.84601677 -330.21611 0 197900 -330.21611 -330.21611 -0.68769559 -0.83148483 -1.0844049 -0.14719707 -330.21611 0 198000 -330.21611 -330.21611 -0.10308561 -0.20151846 -0.12354544 0.015807084 -330.21611 0 198100 -330.21611 -330.21611 -0.0040822151 -0.0019018352 -0.013713303 0.0033684924 -330.21611 0 198200 -330.21611 -330.21611 -7.9529044e-05 -0.00013520884 -3.1620682e-05 -7.1757614e-05 -330.21611 0 198300 -330.21611 -330.21611 -1.8520238e-06 -1.4934863e-06 -1.5246603e-06 -2.5379247e-06 -330.21611 0 198380 -330.21611 -330.21611 -2.1000106e-08 -2.6856928e-08 -2.5949633e-08 -1.0193756e-08 -330.21611 0 Loop time of 0.604155 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216059786 -330.216111258 -330.216111258 Force two-norm initial, final = 0.110456 5.4554e-11 Force max component initial, final = 0.098405 3.32871e-11 Final line search alpha, max atom move = 1 3.32871e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52353 | 0.52353 | 0.52353 | 0.0 | 86.65 Neigh | 0.0061715 | 0.0061715 | 0.0061715 | 0.0 | 1.02 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.13 Other | | 0.05625 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198380 -330.22917 -330.22917 -103.77557 -27.018413 -71.596325 -212.71198 -330.22917 0 198400 -330.22949 -330.22949 1.5584881 -0.95700236 3.0106945 2.6217723 -330.22949 0 198500 -330.22951 -330.22951 0.18667975 -2.056522 3.5479698 -0.93140858 -330.22951 0 198600 -330.22951 -330.22951 0.096928048 0.17054539 0.014435151 0.10580361 -330.22951 0 198700 -330.22951 -330.22951 -0.075002293 0.1380482 -0.37732901 0.014273934 -330.22951 0 198800 -330.22951 -330.22951 -0.0016664549 -0.001311039 -0.0069373395 0.0032490138 -330.22951 0 198900 -330.22951 -330.22951 -8.0332016e-05 -0.00046796594 -0.00042997355 0.00065694344 -330.22951 0 198973 -330.22951 -330.22951 1.9621124e-05 1.1131895e-05 3.3617942e-06 4.4369682e-05 -330.22951 0 Loop time of 0.446893 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 = -330.229170487 -330.229509755 -330.229509755 Force two-norm initial, final = 0.289702 5.77479e-08 Force max component initial, final = 0.263638 5.49926e-08 Final line search alpha, max atom move = 1 5.49926e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38039 | 0.38039 | 0.38039 | 0.0 | 85.12 Neigh | 0.01211 | 0.01211 | 0.01211 | 0.0 | 2.71 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 2.93 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.12 Other | | 0.04066 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 198973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198973 -330.25282 -330.25282 -145.69808 2.593484 -110.95782 -328.72992 -330.25282 0 199000 -330.25361 -330.25361 -4.4942868 -7.7425033 0.46673621 -6.2070933 -330.25361 0 199100 -330.25365 -330.25365 1.8378915 0.51101059 0.4558928 4.5467712 -330.25365 0 199200 -330.25365 -330.25365 0.11978989 0.60045859 0.10723231 -0.34832122 -330.25365 0 199300 -330.25365 -330.25365 0.16384648 0.56155255 0.35715437 -0.42716748 -330.25365 0 199400 -330.25365 -330.25365 0.0015081757 -0.00084735176 -0.0068066641 0.012178543 -330.25365 0 199500 -330.25365 -330.25365 0.0044932645 0.026655215 -0.0024467057 -0.010728716 -330.25365 0 199600 -330.25365 -330.25365 0.00036261755 0.00056320221 -0.0011178782 0.0016425286 -330.25365 0 199700 -330.25365 -330.25365 5.674867e-05 -0.00068657411 8.4200796e-05 0.00077261933 -330.25365 0 199783 -330.25365 -330.25365 2.7698202e-07 2.9651054e-07 2.7533123e-07 2.591043e-07 -330.25365 0 Loop time of 0.628295 on 1 procs for 810 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 = -330.252818484 -330.253653368 -330.253653368 Force two-norm initial, final = 0.445007 7.1738e-10 Force max component initial, final = 0.407398 3.67409e-10 Final line search alpha, max atom move = 1 3.67409e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 84.84 Neigh | 0.017446 | 0.017446 | 0.017446 | 0.0 | 2.78 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 3.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.0581 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 199783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199783 -330.28538 -330.28538 -171.42327 56.588945 -145.21298 -425.64578 -330.28538 0 199800 -330.28662 -330.28662 11.662952 36.718068 -32.157818 30.428606 -330.28662 0 199900 -330.28682 -330.28682 5.723819 4.6063318 6.1361246 6.4290007 -330.28682 0 200000 -330.28682 -330.28682 -0.74067453 -1.8848833 -0.6712173 0.33407699 -330.28682 0 200100 -330.28682 -330.28682 0.0045445762 0.00089064022 0.03946946 -0.026726372 -330.28682 0 200128 -330.28682 -330.28682 0.069122105 0.07262835 0.097374382 0.037363582 -330.28682 0 Loop time of 0.280682 on 1 procs for 345 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 = -330.285378815 -330.286821163 -330.286821163 Force two-norm initial, final = 0.580917 0.000167097 Force max component initial, final = 0.527443 0.00012065 Final line search alpha, max atom move = 1 0.00012065 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22125 | 0.22125 | 0.22125 | 0.0 | 78.82 Neigh | 0.02604 | 0.02604 | 0.02604 | 0.0 | 9.28 Comm | 0.0090506 | 0.0090506 | 0.0090506 | 0.0 | 3.22 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.11 Other | | 0.02396 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 200128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200128 -330.32425 -330.32425 -191.16445 107.8413 -176.6018 -504.73284 -330.32425 0 200200 -330.32627 -330.32627 2.4100458 6.8077473 3.1415501 -2.7191599 -330.32627 0 200300 -330.32632 -330.32632 -1.3359234 0.73135359 -1.5027993 -3.2363246 -330.32632 0 200400 -330.32632 -330.32632 -0.39877185 -0.11149753 -0.6259061 -0.45891193 -330.32632 0 200500 -330.32632 -330.32632 -0.038969523 0.035878975 -0.19311871 0.040331162 -330.32632 0 200600 -330.32632 -330.32632 -0.022157547 -0.044193096 -0.004612851 -0.017666693 -330.32632 0 200700 -330.32632 -330.32632 -0.0015158492 0.0019139383 -0.0051696221 -0.0012918637 -330.32632 0 200761 -330.32632 -330.32632 0.00063903571 0.00059468937 0.0007180937 0.00060432406 -330.32632 0 Loop time of 0.539719 on 1 procs for 633 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 = -330.324250086 -330.326317931 -330.326317931 Force two-norm initial, final = 0.698008 1.96928e-06 Force max component initial, final = 0.625356 8.89631e-07 Final line search alpha, max atom move = 1 8.89631e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43887 | 0.43887 | 0.43887 | 0.0 | 81.32 Neigh | 0.03373 | 0.03373 | 0.03373 | 0.0 | 6.25 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.13 Other | | 0.04967 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200761 -330.36596 -330.36596 -209.01948 139.29272 -207.39838 -558.95277 -330.36596 0 200800 -330.36833 -330.36833 -3.8395995 25.480223 -13.540975 -23.458046 -330.36833 0 200900 -330.36853 -330.36853 0.74163694 3.055917 -2.1988001 1.3677939 -330.36853 0 201000 -330.36853 -330.36853 0.38487232 0.59529436 0.83737541 -0.27805279 -330.36853 0 201100 -330.36853 -330.36853 0.83498988 2.1439975 -0.096350181 0.45732228 -330.36853 0 201200 -330.36853 -330.36853 -0.02329876 -0.1462672 0.066569478 0.0098014422 -330.36853 0 201300 -330.36853 -330.36853 -0.0011875852 -0.0057007933 -0.00093764042 0.003075678 -330.36853 0 201400 -330.36853 -330.36853 -0.00048206256 1.5496724e-05 -0.00053422697 -0.00092745744 -330.36853 0 201500 -330.36853 -330.36853 -3.6679651e-07 -2.9558451e-05 2.9396925e-05 -9.3886398e-07 -330.36853 0 201557 -330.36853 -330.36853 2.7908207e-09 -2.5745343e-09 1.0714124e-08 2.3287274e-10 -330.36853 0 Loop time of 0.632393 on 1 procs for 796 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 = -330.365961732 -330.368532583 -330.368532583 Force two-norm initial, final = 0.782251 9.41532e-11 Force max component initial, final = 0.692428 2.42344e-11 Final line search alpha, max atom move = 1 2.42344e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52387 | 0.52387 | 0.52387 | 0.0 | 82.84 Neigh | 0.030585 | 0.030585 | 0.030585 | 0.0 | 4.84 Comm | 0.019837 | 0.019837 | 0.019837 | 0.0 | 3.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.11 Other | | 0.05723 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201557 -330.40597 -330.40597 -208.44965 157.66655 -228.74105 -554.27446 -330.40597 0 201600 -330.40855 -330.40855 1.1843657 -8.9533823 17.469728 -4.9632491 -330.40855 0 201700 -330.40866 -330.40866 -4.9129796 -2.1147277 -12.603116 -0.021095102 -330.40866 0 201800 -330.40867 -330.40867 0.53945932 0.40760657 0.26307848 0.94769291 -330.40867 0 201900 -330.40867 -330.40867 0.022645192 0.087435015 0.031485095 -0.050984534 -330.40867 0 202000 -330.40867 -330.40867 0.004678507 0.20789701 -0.092867999 -0.10099349 -330.40867 0 202100 -330.40867 -330.40867 -0.080478868 0.012300942 -0.13674262 -0.11699493 -330.40867 0 202200 -330.40867 -330.40867 -0.00019801903 2.2807368e-05 -0.00043251948 -0.00018434499 -330.40867 0 202300 -330.40867 -330.40867 -0.00062028245 -0.00074926827 -0.00048093987 -0.00063063921 -330.40867 0 202400 -330.40867 -330.40867 9.0952506e-09 7.9750352e-09 4.7639465e-08 -2.8328749e-08 -330.40867 0 202435 -330.40867 -330.40867 -1.5315134e-08 -1.2482987e-08 -1.8590506e-08 -1.487191e-08 -330.40867 0 Loop time of 0.691216 on 1 procs for 878 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 = -330.405966408 -330.40867167 -330.40867167 Force two-norm initial, final = 0.791295 3.49249e-11 Force max component initial, final = 0.68652 2.30255e-11 Final line search alpha, max atom move = 1 2.30255e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56752 | 0.56752 | 0.56752 | 0.0 | 82.10 Neigh | 0.040162 | 0.040162 | 0.040162 | 0.0 | 5.81 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 3.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.11 Other | | 0.06138 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202435 -330.43805 -330.43805 -180.94831 167.94687 -239.29407 -471.49774 -330.43805 0 202500 -330.44016 -330.44016 4.8468969 4.3291721 5.2227282 4.9887903 -330.44016 0 202600 -330.4402 -330.4402 0.68772628 1.4451898 1.0087103 -0.39072121 -330.4402 0 202700 -330.4402 -330.4402 0.34371603 0.64644731 0.20410261 0.18059817 -330.4402 0 202800 -330.4402 -330.4402 0.0021644631 -0.00090246927 0.0081211948 -0.0007253362 -330.4402 0 202900 -330.4402 -330.4402 0.013600518 0.018386169 0.012935579 0.0094798075 -330.4402 0 203000 -330.4402 -330.4402 0.0054685265 0.0042485058 0.019200561 -0.0070434878 -330.4402 0 203064 -330.4402 -330.4402 0.00042105177 0.0010590483 0.00054338256 -0.00033927552 -330.4402 0 Loop time of 0.499101 on 1 procs for 629 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.438053399 -330.440198462 -330.440198462 Force two-norm initial, final = 0.706806 2.4235e-06 Force max component initial, final = 0.583891 1.31083e-06 Final line search alpha, max atom move = 1 1.31083e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40738 | 0.40738 | 0.40738 | 0.0 | 81.62 Neigh | 0.030482 | 0.030482 | 0.030482 | 0.0 | 6.11 Comm | 0.016764 | 0.016764 | 0.016764 | 0.0 | 3.36 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04378 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 203064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203064 -330.45429 -330.45429 -111.3802 174.03984 -228.80656 -279.37388 -330.45429 0 203100 -330.45521 -330.45521 3.6449062 -0.84917889 4.1932085 7.5906891 -330.45521 0 203200 -330.45524 -330.45524 4.0740002 6.1801737 -1.2697709 7.3115979 -330.45524 0 203300 -330.45524 -330.45524 1.6931022 -0.6496353 2.5025232 3.2264187 -330.45524 0 203400 -330.45524 -330.45524 1.4011755 3.1859763 1.3972192 -0.37966898 -330.45524 0 203500 -330.45525 -330.45525 -0.44816797 -1.2320181 -0.35688664 0.24440077 -330.45525 0 203600 -330.45525 -330.45525 -0.010129917 -0.16604977 -0.046043727 0.18170374 -330.45525 0 203700 -330.45525 -330.45525 -0.073163111 0.06684092 -0.28740032 0.001070064 -330.45525 0 203800 -330.45525 -330.45525 0.0059016353 0.032341091 0.020735173 -0.035371358 -330.45525 0 203861 -330.45525 -330.45525 -0.0026527833 -0.0033634866 0.01612822 -0.020723083 -330.45525 0 Loop time of 0.646186 on 1 procs for 797 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 = -330.454285526 -330.455247252 -330.455247252 Force two-norm initial, final = 0.507587 3.31374e-05 Force max component initial, final = 0.345918 2.56618e-05 Final line search alpha, max atom move = 1 2.56618e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53583 | 0.53583 | 0.53583 | 0.0 | 82.92 Neigh | 0.031325 | 0.031325 | 0.031325 | 0.0 | 4.85 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.11 Other | | 0.05864 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 75 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 : 203861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203861 -330.44709 -330.44709 15.28623 188.25204 -190.38154 47.988189 -330.44709 0 203900 -330.44729 -330.44729 9.0901434 14.09453 6.0476341 7.1282656 -330.44729 0 204000 -330.4473 -330.4473 -6.3965897 -3.2237714 -11.326552 -4.6394454 -330.4473 0 204100 -330.44731 -330.44731 0.74411297 0.25293947 1.5764407 0.40295872 -330.44731 0 204200 -330.44731 -330.44731 0.36820711 0.13533845 0.13100389 0.83827899 -330.44731 0 204300 -330.44731 -330.44731 0.65342927 -0.34499891 0.81117151 1.4941152 -330.44731 0 204400 -330.44731 -330.44731 0.31262646 0.92606197 -0.098039175 0.1098566 -330.44731 0 204500 -330.44731 -330.44731 0.20322361 0.21677794 -0.034941155 0.42783402 -330.44731 0 204600 -330.44731 -330.44731 -0.39497507 -0.95127643 0.1981285 -0.43177728 -330.44731 0 204700 -330.44731 -330.44731 -0.040087158 -0.028031103 -0.072493428 -0.019736942 -330.44731 0 204800 -330.44731 -330.44731 -0.072179186 -0.094566368 0.012871152 -0.13484234 -330.44731 0 204900 -330.44731 -330.44731 -0.029521053 -0.046879709 0.013580941 -0.05526439 -330.44731 0 205000 -330.44731 -330.44731 0.00038223266 -0.029575834 0.01534491 0.015377621 -330.44731 0 205076 -330.44731 -330.44731 -9.6842481e-08 -0.0016297046 0.00080462396 0.00082479012 -330.44731 0 Loop time of 0.918755 on 1 procs for 1215 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 = -330.447085755 -330.447307588 -330.447307588 Force two-norm initial, final = 0.339484 2.48322e-06 Force max component initial, final = 0.235706 2.01722e-06 Final line search alpha, max atom move = 1 2.01722e-06 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78794 | 0.78794 | 0.78794 | 0.0 | 85.76 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 1.81 Comm | 0.027136 | 0.027136 | 0.027136 | 0.0 | 2.95 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.03 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.12 Other | | 0.08572 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 205076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205076 -330.41039 -330.41039 235.78084 257.54601 -142.35606 592.15256 -330.41039 0 205100 -330.4131 -330.4131 -25.992745 -39.306894 -30.137039 -8.5343005 -330.4131 0 205200 -330.4133 -330.4133 2.7357747 3.8806764 2.7622961 1.5643517 -330.4133 0 205300 -330.41331 -330.41331 -0.046368578 0.13027559 -0.97979604 0.71041472 -330.41331 0 205400 -330.41331 -330.41331 -0.41597353 -0.25971489 -0.43405422 -0.55415147 -330.41331 0 205500 -330.41331 -330.41331 -0.011536205 -0.022237259 0.0024488641 -0.014820219 -330.41331 0 205600 -330.41331 -330.41331 -0.017873932 -0.045503777 -0.04751057 0.039392549 -330.41331 0 205700 -330.41331 -330.41331 -0.01726136 -0.024666703 -0.027984027 0.00086664907 -330.41331 0 205704 -330.41331 -330.41331 -0.019155458 -0.021193512 -0.0046647601 -0.031608103 -330.41331 0 Loop time of 0.476748 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 = -330.410393032 -330.413305969 -330.413305969 Force two-norm initial, final = 0.845135 4.80933e-05 Force max component initial, final = 0.733135 3.91267e-05 Final line search alpha, max atom move = 1 3.91267e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39608 | 0.39608 | 0.39608 | 0.0 | 83.08 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 4.91 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 2.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.11 Other | | 0.04242 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205704 -330.34606 -330.34606 407.59754 270.61007 -94.031355 1046.2139 -330.34606 0 205800 -330.35386 -330.35386 4.5161824 8.3903371 -2.7177104 7.8759206 -330.35386 0 205900 -330.35387 -330.35387 0.62436796 0.045388093 1.5181383 0.30957744 -330.35387 0 206000 -330.35387 -330.35387 -0.43518199 -0.92048511 0.43652067 -0.82158153 -330.35387 0 206100 -330.35388 -330.35388 0.022433716 0.053540387 0.057756343 -0.043995581 -330.35388 0 206200 -330.35388 -330.35388 0.0034815184 0.0018039879 0.0039141295 0.0047264379 -330.35388 0 206300 -330.35388 -330.35388 0.00047982571 0.0027584791 -0.0008183278 -0.00050067419 -330.35388 0 206400 -330.35388 -330.35388 8.3257319e-05 6.1585021e-05 0.00011248474 7.57022e-05 -330.35388 0 206492 -330.35388 -330.35388 1.8515859e-09 -1.1444978e-08 2.3442897e-08 -6.4431613e-09 -330.35388 0 Loop time of 0.611647 on 1 procs for 788 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 = -330.346062506 -330.353875015 -330.353875015 Force two-norm initial, final = 1.3921 4.02123e-11 Force max component initial, final = 1.29553 2.9044e-11 Final line search alpha, max atom move = 1 2.9044e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51009 | 0.51009 | 0.51009 | 0.0 | 83.40 Neigh | 0.027306 | 0.027306 | 0.027306 | 0.0 | 4.46 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 3.00 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.12 Other | | 0.05506 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 206492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206492 -330.2644 -330.2644 481.77553 212.32411 -47.56283 1280.5653 -330.2644 0 206500 -330.27268 -330.27268 345.14946 668.72259 151.17177 215.55401 -330.27268 0 206600 -330.27546 -330.27546 3.8460691 8.6656548 -0.50749846 3.3800511 -330.27546 0 206700 -330.27548 -330.27548 -1.1202664 -0.73304717 -2.0314072 -0.59634477 -330.27548 0 206800 -330.27548 -330.27548 0.69762419 0.9649203 0.094715871 1.0332364 -330.27548 0 206900 -330.27548 -330.27548 0.0046449254 -0.016901201 0.011799713 0.019036264 -330.27548 0 206976 -330.27548 -330.27548 2.4492183e-05 -0.00038733105 0.00036595065 9.4856949e-05 -330.27548 0 Loop time of 0.376882 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.264401614 -330.27547693 -330.27547693 Force two-norm initial, final = 1.67028 8.7712e-07 Force max component initial, final = 1.58617 4.79998e-07 Final line search alpha, max atom move = 1 4.79998e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3021 | 0.3021 | 0.3021 | 0.0 | 80.16 Neigh | 0.03058 | 0.03058 | 0.03058 | 0.0 | 8.11 Comm | 0.011839 | 0.011839 | 0.011839 | 0.0 | 3.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.13 Other | | 0.03179 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 206976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206976 -330.17382 -330.17382 505.99442 141.18974 -6.9912618 1383.7848 -330.17382 0 207000 -330.18553 -330.18553 -35.340326 -6.2791311 -80.151287 -19.59056 -330.18553 0 207100 -330.18634 -330.18634 3.8850328 3.8249952 3.8438385 3.9862646 -330.18634 0 207200 -330.18635 -330.18635 -1.377737 -1.6990538 -1.4280556 -1.0061015 -330.18635 0 207300 -330.18635 -330.18635 -1.4265605 -2.3117094 -0.3858921 -1.58208 -330.18635 0 207400 -330.18635 -330.18635 0.0052668669 -0.0065164227 -0.0077716829 0.030088707 -330.18635 0 207500 -330.18635 -330.18635 6.1179221e-05 -0.0011641699 0.00079265846 0.00055504914 -330.18635 0 207584 -330.18635 -330.18635 0.00024720316 9.2197243e-05 0.0004609853 0.00018842695 -330.18635 0 Loop time of 0.503853 on 1 procs for 608 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 = -330.173819483 -330.18634968 -330.18634968 Force two-norm initial, final = 1.78982 6.60584e-07 Force max component initial, final = 1.71458 5.71417e-07 Final line search alpha, max atom move = 1 5.71417e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41105 | 0.41105 | 0.41105 | 0.0 | 81.58 Neigh | 0.030258 | 0.030258 | 0.030258 | 0.0 | 6.01 Comm | 0.015684 | 0.015684 | 0.015684 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.12 Other | | 0.04615 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207584 -330.08136 -330.08136 500.03002 75.642859 20.686845 1403.7603 -330.08136 0 207600 -330.09292 -330.09292 43.729001 162.01972 -77.433406 46.600689 -330.09292 0 207700 -330.09375 -330.09375 -9.4282453 -39.97599 0.75369456 10.93756 -330.09375 0 207800 -330.09382 -330.09382 -0.22105801 -1.536473 0.77061752 0.10268144 -330.09382 0 207900 -330.09382 -330.09382 0.34605462 0.69890774 0.24900188 0.090254242 -330.09382 0 208000 -330.09382 -330.09382 -0.091915401 -0.13037226 -0.04707159 -0.098302353 -330.09382 0 208100 -330.09382 -330.09382 -0.01305899 -0.00097925866 -0.058846052 0.020648342 -330.09382 0 208200 -330.09382 -330.09382 -0.044833142 -0.057291393 0.0061533277 -0.083361361 -330.09382 0 208300 -330.09382 -330.09382 0.00013089388 -0.0015858134 0.00016782874 0.0018106663 -330.09382 0 208400 -330.09382 -330.09382 -0.0032921284 -0.004334897 -0.0036599288 -0.0018815592 -330.09382 0 208500 -330.09382 -330.09382 7.0236872e-06 6.9145753e-06 6.5532633e-06 7.6032231e-06 -330.09382 0 208600 -330.09382 -330.09382 -1.4322785e-08 5.8624537e-07 1.974578e-07 -8.2667153e-07 -330.09382 0 208700 -330.09382 -330.09382 4.7678144e-09 9.7388456e-09 7.566034e-10 3.8079941e-09 -330.09382 0 208722 -330.09382 -330.09382 1.6802304e-09 2.1730313e-09 2.5297443e-09 3.3791548e-10 -330.09382 0 Loop time of 0.928717 on 1 procs for 1138 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 = -330.081362092 -330.093824138 -330.093824138 Force two-norm initial, final = 1.80866 6.94958e-12 Force max component initial, final = 1.73994 3.13673e-12 Final line search alpha, max atom move = 1 3.13673e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7701 | 0.7701 | 0.7701 | 0.0 | 82.92 Neigh | 0.042679 | 0.042679 | 0.042679 | 0.0 | 4.60 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 3.07 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.11 Other | | 0.08618 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208722 -329.99211 -329.99211 479.98686 29.170584 39.751829 1371.0382 -329.99211 0 208800 -330.00348 -330.00348 28.000708 33.588689 33.490135 16.923299 -330.00348 0 208900 -330.00358 -330.00358 1.0127247 0.856448 1.0048162 1.1769099 -330.00358 0 209000 -330.00359 -330.00359 1.3334799 2.5575853 1.8033101 -0.36045561 -330.00359 0 209100 -330.00359 -330.00359 0.0059312593 0.0038717372 0.010621579 0.0033004614 -330.00359 0 209200 -330.00359 -330.00359 -0.00074760176 -0.011133305 -0.00096047693 0.0098509765 -330.00359 0 209209 -330.00359 -330.00359 0.0040316006 0.0057052003 0.0009082021 0.0054813993 -330.00359 0 Loop time of 0.395753 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.992113561 -330.003585832 -330.003585832 Force two-norm initial, final = 1.76355 1.41489e-05 Force max component initial, final = 1.7 7.07832e-06 Final line search alpha, max atom move = 1 7.07832e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30872 | 0.30872 | 0.30872 | 0.0 | 78.01 Neigh | 0.039531 | 0.039531 | 0.039531 | 0.0 | 9.99 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.11 Other | | 0.03357 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209209 -329.90992 -329.90992 442.27085 -3.3175465 46.627 1283.5031 -329.90992 0 209300 -329.91976 -329.91976 4.2486889 -4.2800916 18.247275 -1.2211169 -329.91976 0 209400 -329.9198 -329.9198 -1.5196683 1.4097859 -2.3130925 -3.6556984 -329.9198 0 209500 -329.9198 -329.9198 -0.83489223 -0.75995353 -1.7460481 0.0013248904 -329.9198 0 209600 -329.9198 -329.9198 -0.08709248 -0.16009453 -0.21969168 0.11850877 -329.9198 0 209700 -329.9198 -329.9198 -0.17333786 -0.081935082 -0.39397974 -0.044098755 -329.9198 0 209800 -329.9198 -329.9198 -0.013602775 -0.029711522 -0.0098179596 -0.0012788447 -329.9198 0 209900 -329.9198 -329.9198 -0.00066235033 -0.0013040414 -0.0019578775 0.001274868 -329.9198 0 210000 -329.9198 -329.9198 -1.5834854e-05 -2.2749558e-05 -1.1120004e-05 -1.3635001e-05 -329.9198 0 210100 -329.9198 -329.9198 -5.9369675e-06 -5.0804433e-06 -1.0097439e-05 -2.6330205e-06 -329.9198 0 210153 -329.9198 -329.9198 -1.0048836e-07 -3.7214516e-07 -1.8117449e-07 2.5185457e-07 -329.9198 0 Loop time of 0.726562 on 1 procs for 944 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90992303 -329.919802255 -329.919802255 Force two-norm initial, final = 1.65004 6.37144e-10 Force max component initial, final = 1.59204 4.61862e-10 Final line search alpha, max atom move = 1 4.61862e-10 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60186 | 0.60186 | 0.60186 | 0.0 | 82.84 Neigh | 0.034959 | 0.034959 | 0.034959 | 0.0 | 4.81 Comm | 0.023025 | 0.023025 | 0.023025 | 0.0 | 3.17 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.12 Other | | 0.06571 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210153 -329.83709 -329.83709 400.22767 -19.750502 53.023681 1167.4098 -329.83709 0 210200 -329.8448 -329.8448 32.821255 -6.6566412 -44.103639 149.22404 -329.8448 0 210300 -329.84501 -329.84501 3.007877 -1.2567297 8.523608 1.7567527 -329.84501 0 210400 -329.84502 -329.84502 0.47651877 -0.088086524 0.43243989 1.0852029 -329.84502 0 210500 -329.84502 -329.84502 0.6066277 1.6493698 0.66114218 -0.49062889 -329.84502 0 210600 -329.84502 -329.84502 0.038220717 0.10186607 0.02387221 -0.01107613 -329.84502 0 210700 -329.84502 -329.84502 -0.046297801 -0.023426223 -0.099737549 -0.015729632 -329.84502 0 210800 -329.84502 -329.84502 0.013192024 0.023311324 0.015172543 0.0010922037 -329.84502 0 210900 -329.84502 -329.84502 0.00061567618 0.00037504239 0.00090032291 0.00057166324 -329.84502 0 211000 -329.84502 -329.84502 4.6206446e-06 1.651408e-05 1.6230042e-05 -1.8882188e-05 -329.84502 0 211100 -329.84502 -329.84502 1.3884877e-08 -4.6935367e-08 -7.5288215e-10 8.9342882e-08 -329.84502 0 211150 -329.84502 -329.84502 -2.4053831e-09 -6.1208487e-09 -7.8077786e-10 -3.1452267e-10 -329.84502 0 Loop time of 0.80609 on 1 procs for 997 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.83709406 -329.84501586 -329.84501586 Force two-norm initial, final = 1.50033 1.08796e-11 Force max component initial, final = 1.44855 7.59873e-12 Final line search alpha, max atom move = 1 7.59873e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67259 | 0.67259 | 0.67259 | 0.0 | 83.44 Neigh | 0.033437 | 0.033437 | 0.033437 | 0.0 | 4.15 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 3.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.13 Other | | 0.0744 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211150 -329.77437 -329.77437 335.8484 -45.985109 41.109476 1012.4208 -329.77437 0 211200 -329.78014 -329.78014 -53.61752 -64.577459 -62.108703 -34.166399 -329.78014 0 211300 -329.78026 -329.78026 -0.76755602 -1.3236006 -0.96401703 -0.015050407 -329.78026 0 211400 -329.78026 -329.78026 -0.70463276 -0.24472936 -1.8985665 0.029397567 -329.78026 0 211500 -329.78027 -329.78027 -0.059046354 -0.27439538 0.10893887 -0.011682555 -329.78027 0 211600 -329.78027 -329.78027 0.20239917 0.14504272 0.074790026 0.38736477 -329.78027 0 211700 -329.78027 -329.78027 0.017715895 -0.010969558 -0.060839878 0.12495712 -329.78027 0 211800 -329.78027 -329.78027 -0.013796738 -0.010635693 -0.016025731 -0.014728791 -329.78027 0 211880 -329.78027 -329.78027 0.00010528009 -0.0011885829 0.0019848494 -0.00048042615 -329.78027 0 Loop time of 0.569001 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774374684 -329.780265196 -329.780265196 Force two-norm initial, final = 1.30166 3.1715e-06 Force max component initial, final = 1.25665 2.46426e-06 Final line search alpha, max atom move = 1 2.46426e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 82.83 Neigh | 0.027771 | 0.027771 | 0.027771 | 0.0 | 4.88 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 3.08 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05162 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211880 -329.72156 -329.72156 271.63811 -60.891787 29.021229 846.7849 -329.72156 0 211900 -329.72535 -329.72535 2.0559437 -3.6628827 -9.4414396 19.272153 -329.72535 0 212000 -329.72559 -329.72559 2.7885004 3.3327837 1.8543473 3.1783701 -329.72559 0 212100 -329.7256 -329.7256 -0.045980153 -0.11074355 0.032547411 -0.05974432 -329.7256 0 212200 -329.7256 -329.7256 0.074262832 0.0088099523 0.11718504 0.096793506 -329.7256 0 212300 -329.7256 -329.7256 -0.0027287933 -0.0035783781 -0.0013395484 -0.0032684535 -329.7256 0 212400 -329.7256 -329.7256 -0.00069938932 -0.00096265068 -0.00053610391 -0.00059941336 -329.7256 0 212500 -329.7256 -329.7256 -0.00026227025 -0.00028116592 -0.00021425882 -0.00029138602 -329.7256 0 212600 -329.7256 -329.7256 -2.1768134e-06 3.6809083e-06 -8.6258481e-06 -1.5855003e-06 -329.7256 0 212700 -329.7256 -329.7256 2.035783e-09 -9.6758916e-08 6.981583e-09 9.5884682e-08 -329.7256 0 212717 -329.7256 -329.7256 2.4223254e-08 4.4708233e-09 4.3368926e-09 6.3862046e-08 -329.7256 0 Loop time of 0.649146 on 1 procs for 837 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 = -329.721557953 -329.725597287 -329.725597287 Force two-norm initial, final = 1.08965 8.09882e-11 Force max component initial, final = 1.05135 7.92818e-11 Final line search alpha, max atom move = 1 7.92818e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54003 | 0.54003 | 0.54003 | 0.0 | 83.19 Neigh | 0.028909 | 0.028909 | 0.028909 | 0.0 | 4.45 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.07 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.05938 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212717 -329.67837 -329.67837 207.71306 -61.562697 14.715432 669.98644 -329.67837 0 212800 -329.68092 -329.68092 -0.26523155 0.35251354 0.27037271 -1.4185809 -329.68092 0 212900 -329.68093 -329.68093 -0.77437856 -1.7820399 -0.17827678 -0.36281905 -329.68093 0 213000 -329.68093 -329.68093 -0.85119857 -1.6253193 -0.54185432 -0.38642206 -329.68093 0 213100 -329.68093 -329.68093 -0.087104959 -0.1947707 -0.23748219 0.17093801 -329.68093 0 213200 -329.68093 -329.68093 -0.032812752 -0.024194345 -0.03196144 -0.042282472 -329.68093 0 213300 -329.68093 -329.68093 -0.0045775996 -0.0096856697 -0.0057400764 0.0016929474 -329.68093 0 213400 -329.68093 -329.68093 0.00034330323 0.00015496865 -0.00029580444 0.0011707455 -329.68093 0 213500 -329.68093 -329.68093 2.414042e-07 2.3720191e-07 2.4058262e-07 2.4642806e-07 -329.68093 0 213600 -329.68093 -329.68093 -8.4108248e-09 1.111431e-09 -1.0609359e-08 -1.5734546e-08 -329.68093 0 213601 -329.68093 -329.68093 5.4959547e-09 1.4771052e-08 1.724165e-09 -7.3532098e-12 -329.68093 0 Loop time of 0.662326 on 1 procs for 884 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678371223 -329.680925945 -329.680925945 Force two-norm initial, final = 0.863154 1.87197e-11 Force max component initial, final = 0.832031 1.83488e-11 Final line search alpha, max atom move = 1 1.83488e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56056 | 0.56056 | 0.56056 | 0.0 | 84.63 Neigh | 0.020078 | 0.020078 | 0.020078 | 0.0 | 3.03 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 2.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.12 Other | | 0.06109 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 213601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213601 -329.645 -329.645 153.10251 -42.058416 2.6092695 498.75668 -329.645 0 213700 -329.64644 -329.64644 1.8456354 17.977857 -24.596764 12.155813 -329.64644 0 213800 -329.64644 -329.64644 1.5208541 -1.3631439 1.7970659 4.1286403 -329.64644 0 213900 -329.64644 -329.64644 0.018913812 0.023462202 0.025948559 0.0073306753 -329.64644 0 213938 -329.64644 -329.64644 0.0011473899 0.0082689509 0.0020150961 -0.0068418774 -329.64644 0 Loop time of 0.259342 on 1 procs for 337 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.64500023 -329.64644462 -329.64644462 Force two-norm initial, final = 0.642239 1.70171e-05 Force max component initial, final = 0.619499 1.02728e-05 Final line search alpha, max atom move = 1 1.02728e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20384 | 0.20384 | 0.20384 | 0.0 | 78.60 Neigh | 0.024975 | 0.024975 | 0.024975 | 0.0 | 9.63 Comm | 0.008503 | 0.008503 | 0.008503 | 0.0 | 3.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.11 Other | | 0.02169 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213938 -329.62206 -329.62206 108.36484 -8.1049834 -2.3159355 335.51545 -329.62206 0 214000 -329.62271 -329.62271 1.5901999 2.0216473 3.3663554 -0.6174029 -329.62271 0 214100 -329.62272 -329.62272 -0.42533751 0.16730751 -0.83149569 -0.61182436 -329.62272 0 214200 -329.62272 -329.62272 -0.27172029 0.041704684 -0.5573387 -0.29952686 -329.62272 0 214300 -329.62272 -329.62272 -0.11548325 -0.049827225 -0.33142278 0.034800246 -329.62272 0 214400 -329.62272 -329.62272 -0.12192709 -0.15299351 -0.2332513 0.020463533 -329.62272 0 214500 -329.62272 -329.62272 -0.072376012 -0.076171208 -0.0076754071 -0.13328142 -329.62272 0 214600 -329.62272 -329.62272 -0.051292608 -0.013867815 -0.11227369 -0.027736318 -329.62272 0 214700 -329.62272 -329.62272 -0.14796879 -0.10028525 -0.096070835 -0.24755028 -329.62272 0 214800 -329.62272 -329.62272 -0.0029180973 -0.0033377307 0.00082481839 -0.0062413795 -329.62272 0 214900 -329.62272 -329.62272 -0.0011703758 -0.0030488501 -0.0010701532 0.00060787595 -329.62272 0 215000 -329.62272 -329.62272 1.5489079e-05 -6.8700005e-05 0.00010632781 8.8394337e-06 -329.62272 0 215100 -329.62272 -329.62272 -3.7549295e-07 -4.4877107e-07 -3.1154592e-07 -3.6616188e-07 -329.62272 0 215200 -329.62272 -329.62272 1.078958e-08 4.6807006e-08 -1.664667e-08 2.208404e-09 -329.62272 0 215275 -329.62272 -329.62272 6.3046078e-09 6.0882412e-09 7.0753755e-09 5.7502066e-09 -329.62272 0 Loop time of 0.997989 on 1 procs for 1337 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 = -329.622056187 -329.622722427 -329.622722427 Force two-norm initial, final = 0.43094 1.41596e-11 Force max component initial, final = 0.416797 8.79042e-12 Final line search alpha, max atom move = 1 8.79042e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8546 | 0.8546 | 0.8546 | 0.0 | 85.63 Neigh | 0.016931 | 0.016931 | 0.016931 | 0.0 | 1.70 Comm | 0.030444 | 0.030444 | 0.030444 | 0.0 | 3.05 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.12 Other | | 0.09463 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 215275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215275 -329.61031 -329.61031 59.538236 11.111154 -3.0854836 170.58904 -329.61031 0 215300 -329.61048 -329.61048 -1.6234989 -1.8893258 -4.0868465 1.1056754 -329.61048 0 215400 -329.61049 -329.61049 2.3670319 4.1066642 1.0648626 1.9295688 -329.61049 0 215500 -329.61049 -329.61049 0.34735049 0.6992273 -0.19514255 0.53796672 -329.61049 0 215600 -329.61049 -329.61049 0.11031087 0.1688575 0.19720102 -0.03512592 -329.61049 0 215700 -329.61049 -329.61049 -0.01265892 -0.016047027 -0.015720311 -0.0062094221 -329.61049 0 215800 -329.61049 -329.61049 -0.0041064934 -0.0076309865 -0.0034197096 -0.0012687841 -329.61049 0 215894 -329.61049 -329.61049 -0.018190693 -0.037172851 -0.0075057363 -0.0098934911 -329.61049 0 Loop time of 0.482987 on 1 procs for 619 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 = -329.6103058 -329.610491575 -329.610491575 Force two-norm initial, final = 0.220004 5.2455e-05 Force max component initial, final = 0.211937 4.6185e-05 Final line search alpha, max atom move = 1 4.6185e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41453 | 0.41453 | 0.41453 | 0.0 | 85.83 Neigh | 0.0060289 | 0.0060289 | 0.0060289 | 0.0 | 1.25 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 2.93 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.13 Other | | 0.04757 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 215894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215894 -329.6102 -329.6102 0.034510923 1.1784193 -1.2523245 0.17743795 -329.6102 0 215900 -329.61021 -329.61021 -2.4784735 -16.052652 2.2384248 6.3788067 -329.61021 0 216000 -329.61021 -329.61021 1.8827807 -0.62297426 2.0376044 4.2337118 -329.61021 0 216100 -329.61021 -329.61021 0.12805296 0.031885798 0.20181132 0.15046175 -329.61021 0 216200 -329.61021 -329.61021 0.1713768 0.18333441 0.33116326 -0.00036727581 -329.61021 0 216300 -329.61021 -329.61021 0.1395365 0.27956916 0.11912511 0.019915243 -329.61021 0 216400 -329.61021 -329.61021 0.068743237 0.13490434 0.0465004 0.02482497 -329.61021 0 216500 -329.61021 -329.61021 0.010605494 0.014837166 -0.0021981433 0.01917746 -329.61021 0 216594 -329.61021 -329.61021 0.00074926672 0.00079786328 0.00014146275 0.0013084741 -329.61021 0 Loop time of 0.504817 on 1 procs for 700 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 = -329.610195892 -329.610209359 -329.610209359 Force two-norm initial, final = 0.0157113 2.77724e-06 Force max component initial, final = 0.00572177 1.62572e-06 Final line search alpha, max atom move = 1 1.62572e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44053 | 0.44053 | 0.44053 | 0.0 | 87.27 Neigh | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.13 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.85 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.13 Other | | 0.04849 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216594 -329.62171 -329.62171 -59.506202 -10.437349 0.84663405 -168.92789 -329.62171 0 216600 -329.62185 -329.62185 31.267773 40.738942 10.636385 42.427992 -329.62185 0 216700 -329.62189 -329.62189 1.346537 0.12272672 0.13120073 3.7856836 -329.62189 0 216800 -329.62189 -329.62189 0.51412466 0.18737106 0.90361562 0.4513873 -329.62189 0 216900 -329.62189 -329.62189 0.26887807 0.20152437 0.54962749 0.055482347 -329.62189 0 217000 -329.62189 -329.62189 0.14808324 -0.20896024 0.26494708 0.38826289 -329.62189 0 217100 -329.62189 -329.62189 0.044737877 0.016041682 -0.031789702 0.14996165 -329.62189 0 217200 -329.62189 -329.62189 0.011687646 0.033171035 0.0032345071 -0.0013426044 -329.62189 0 217300 -329.62189 -329.62189 0.00024468466 -0.0020150409 0.0025570885 0.00019200637 -329.62189 0 217400 -329.62189 -329.62189 -0.0010762228 -0.0025258583 -0.0016623692 0.00095955899 -329.62189 0 217500 -329.62189 -329.62189 -0.0009082089 -0.0037580927 0.0022372045 -0.0012037385 -329.62189 0 217600 -329.62189 -329.62189 -4.0585187e-05 -1.5609829e-06 -6.3941296e-05 -5.6253282e-05 -329.62189 0 217700 -329.62189 -329.62189 -3.5876875e-06 -5.3630095e-05 9.6019648e-05 -5.3152616e-05 -329.62189 0 217732 -329.62189 -329.62189 -1.9745214e-06 -1.2867962e-06 -2.770575e-06 -1.8661929e-06 -329.62189 0 Loop time of 0.833567 on 1 procs for 1138 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 = -329.621710858 -329.62188975 -329.62188975 Force two-norm initial, final = 0.217541 5.2052e-09 Force max component initial, final = 0.209885 3.44207e-09 Final line search alpha, max atom move = 1 3.44207e-09 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71921 | 0.71921 | 0.71921 | 0.0 | 86.28 Neigh | 0.0096738 | 0.0096738 | 0.0096738 | 0.0 | 1.16 Comm | 0.024299 | 0.024299 | 0.024299 | 0.0 | 2.92 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.12 Other | | 0.0792 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 217732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217732 -329.64447 -329.64447 -103.79134 5.8864903 1.2079083 -318.46841 -329.64447 0 217800 -329.64509 -329.64509 4.5556809 4.0796265 4.1711314 5.4162848 -329.64509 0 217900 -329.6451 -329.6451 -0.71873283 -1.1969879 -0.69977426 -0.25943629 -329.6451 0 218000 -329.6451 -329.6451 -1.2159426 -2.0737464 -0.13096646 -1.4431149 -329.6451 0 218100 -329.6451 -329.6451 -0.078770763 -0.063734384 -0.029206152 -0.14337175 -329.6451 0 218200 -329.6451 -329.6451 -0.0033323854 0.016188841 0.0035441924 -0.02973019 -329.6451 0 218300 -329.6451 -329.6451 -0.00039541861 -0.0012213075 -0.0011454739 0.0011805256 -329.6451 0 218400 -329.6451 -329.6451 8.0895274e-05 4.5395548e-05 4.9176407e-05 0.00014811387 -329.6451 0 218500 -329.6451 -329.6451 -1.5029597e-08 -9.5835471e-09 1.0001744e-10 -3.5605263e-08 -329.6451 0 218600 -329.6451 -329.6451 7.5036841e-09 1.241314e-08 5.8521736e-09 4.2457391e-09 -329.6451 0 218615 -329.6451 -329.6451 -3.7441559e-10 -3.2268708e-09 2.7860884e-10 1.8250152e-09 -329.6451 0 Loop time of 0.662727 on 1 procs for 883 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644468274 -329.645102688 -329.645102688 Force two-norm initial, final = 0.408996 5.92886e-12 Force max component initial, final = 0.39566 4.00856e-12 Final line search alpha, max atom move = 1 4.00856e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56139 | 0.56139 | 0.56139 | 0.0 | 84.71 Neigh | 0.017182 | 0.017182 | 0.017182 | 0.0 | 2.59 Comm | 0.020078 | 0.020078 | 0.020078 | 0.0 | 3.03 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.13 Other | | 0.0631 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 218615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218615 -329.6778 -329.6778 -142.03717 36.916905 -2.9385136 -460.0899 -329.6778 0 218700 -329.67914 -329.67914 2.0476715 5.0420946 0.017069278 1.0838507 -329.67914 0 218800 -329.67915 -329.67915 -1.3484133 -0.75441098 0.18422 -3.4750489 -329.67915 0 218900 -329.67915 -329.67915 -0.92762904 -1.3244892 -1.773482 0.31508411 -329.67915 0 219000 -329.67915 -329.67915 1.8173384 1.9455495 0.40159453 3.1048711 -329.67915 0 219100 -329.67915 -329.67915 0.1427739 0.19658832 0.12151338 0.11022 -329.67915 0 219200 -329.67915 -329.67915 -0.0037186188 -0.0047556267 -0.0030465209 -0.0033537089 -329.67915 0 219300 -329.67915 -329.67915 0.00037000441 0.00032875674 4.6210188e-05 0.00073504632 -329.67915 0 219400 -329.67915 -329.67915 -1.7105493e-09 1.854714e-08 -9.1342768e-09 -1.4544511e-08 -329.67915 0 219469 -329.67915 -329.67915 5.58092e-10 -6.4648375e-09 6.9698987e-09 1.1692148e-09 -329.67915 0 Loop time of 0.658361 on 1 procs for 854 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 = -329.67780332 -329.679153823 -329.679153823 Force two-norm initial, final = 0.59241 1.90959e-11 Force max component initial, final = 0.571552 8.6573e-12 Final line search alpha, max atom move = 1 8.6573e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55517 | 0.55517 | 0.55517 | 0.0 | 84.33 Neigh | 0.021414 | 0.021414 | 0.021414 | 0.0 | 3.25 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.12 Other | | 0.06112 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219469 -329.72121 -329.72121 -185.13617 56.903084 -10.825302 -601.48629 -329.72121 0 219500 -329.72345 -329.72345 -9.4577592 -12.727468 -11.804441 -3.8413686 -329.72345 0 219600 -329.72357 -329.72357 1.5858464 4.3528061 0.38103092 0.023702109 -329.72357 0 219700 -329.72358 -329.72358 0.53068161 0.94116897 1.0167438 -0.36586792 -329.72358 0 219800 -329.72358 -329.72358 0.5825543 1.4748685 -0.081943673 0.35473805 -329.72358 0 219900 -329.72358 -329.72358 0.1323335 -0.043618422 0.11543853 0.3251804 -329.72358 0 220000 -329.72358 -329.72358 0.13730323 0.040063243 0.19405086 0.17779558 -329.72358 0 220100 -329.72358 -329.72358 0.015371528 0.0040395346 0.024772085 0.017302965 -329.72358 0 220200 -329.72358 -329.72358 -0.00012576829 0.00072171382 -0.00094327162 -0.00015574709 -329.72358 0 220285 -329.72358 -329.72358 5.7078618e-06 6.6825955e-06 8.71086e-06 1.7301298e-06 -329.72358 0 Loop time of 0.58901 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72121133 -329.723576613 -329.723576613 Force two-norm initial, final = 0.775271 1.59562e-08 Force max component initial, final = 0.747102 1.0818e-08 Final line search alpha, max atom move = 1 1.0818e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49398 | 0.49398 | 0.49398 | 0.0 | 83.87 Neigh | 0.022475 | 0.022475 | 0.022475 | 0.0 | 3.82 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 3.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05363 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 220285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220285 -329.77471 -329.77471 -240.05409 52.388174 -24.374824 -748.17561 -329.77471 0 220300 -329.77803 -329.77803 68.132787 45.446148 102.39082 56.561393 -329.77803 0 220400 -329.77841 -329.77841 -0.58842885 -3.5254279 -3.1889219 4.9490632 -329.77841 0 220500 -329.77843 -329.77843 1.1685902 1.1274975 0.90243498 1.4758381 -329.77843 0 220600 -329.77843 -329.77843 -0.21395939 -0.34131461 -0.4726248 0.17206123 -329.77843 0 220700 -329.77843 -329.77843 0.082204652 0.14231058 0.10742802 -0.0031246465 -329.77843 0 220800 -329.77843 -329.77843 0.0025418907 -0.0030244634 0.01097687 -0.00032673417 -329.77843 0 220863 -329.77843 -329.77843 3.5926922e-05 0.0097415279 -0.0020783729 -0.0075553742 -329.77843 0 Loop time of 0.445065 on 1 procs for 578 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 = -329.774713528 -329.778427756 -329.778427756 Force two-norm initial, final = 0.962344 1.89566e-05 Force max component initial, final = 0.929139 1.20935e-05 Final line search alpha, max atom move = 1 1.20935e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36608 | 0.36608 | 0.36608 | 0.0 | 82.25 Neigh | 0.022871 | 0.022871 | 0.022871 | 0.0 | 5.14 Comm | 0.014288 | 0.014288 | 0.014288 | 0.0 | 3.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.0412 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220863 -329.83881 -329.83881 -300.19611 30.869375 -38.941537 -892.51618 -329.83881 0 220900 -329.84403 -329.84403 95.898208 156.96738 26.769744 103.9575 -329.84403 0 221000 -329.84421 -329.84421 -0.87168087 -0.37457127 2.8475226 -5.0879939 -329.84421 0 221100 -329.84421 -329.84421 0.29293295 0.32998605 0.28536431 0.26344849 -329.84421 0 221200 -329.84421 -329.84421 0.30062957 0.43906079 0.27545951 0.1873684 -329.84421 0 221300 -329.84421 -329.84421 -0.0023349704 0.00027853163 -0.012324983 0.0050415402 -329.84421 0 221400 -329.84421 -329.84421 0.0034798254 0.0039422203 0.0026478187 0.0038494372 -329.84421 0 221500 -329.84421 -329.84421 -7.0211667e-06 3.6604481e-05 -4.5599059e-05 -1.2068923e-05 -329.84421 0 221600 -329.84421 -329.84421 7.3329292e-09 -1.5270632e-07 1.8963785e-07 -1.4932749e-08 -329.84421 0 221700 -329.84421 -329.84421 -2.2629685e-08 -6.4985331e-08 -3.1313904e-08 2.8410181e-08 -329.84421 0 221704 -329.84421 -329.84421 -1.5415045e-08 -1.9974585e-08 -4.7038872e-10 -2.5800163e-08 -329.84421 0 Loop time of 0.640047 on 1 procs for 841 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 = -329.838808882 -329.844211162 -329.844211162 Force two-norm initial, final = 1.14602 4.48577e-11 Force max component initial, final = 1.10814 3.2037e-11 Final line search alpha, max atom move = 1 3.2037e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52769 | 0.52769 | 0.52769 | 0.0 | 82.45 Neigh | 0.034224 | 0.034224 | 0.034224 | 0.0 | 5.35 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 3.12 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.05726 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 221704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221704 -329.91407 -329.91407 -350.05931 9.6105079 -45.50161 -1014.2868 -329.91407 0 221800 -329.9212 -329.9212 -29.76373 -49.782771 -34.198966 -5.3094522 -329.9212 0 221900 -329.9213 -329.9213 -2.2663178 6.3976845 -5.3513599 -7.8452781 -329.9213 0 222000 -329.9213 -329.9213 0.44577404 0.5249257 -0.13344442 0.94584085 -329.9213 0 222100 -329.9213 -329.9213 0.041464767 0.19295415 -0.061331725 -0.0072281218 -329.9213 0 222200 -329.9213 -329.9213 -0.032008476 -0.042596373 -0.16638377 0.11295471 -329.9213 0 222300 -329.9213 -329.9213 0.0069822158 0.036854814 -0.013339057 -0.0025691098 -329.9213 0 222400 -329.9213 -329.9213 0.015658949 -0.064388347 0.041162503 0.070202691 -329.9213 0 222500 -329.9213 -329.9213 -8.4669449e-05 0.0013209004 -0.00063157485 -0.00094333388 -329.9213 0 222600 -329.9213 -329.9213 1.3745866e-05 3.0198689e-06 7.719071e-06 3.0498659e-05 -329.9213 0 222700 -329.9213 -329.9213 -7.9296254e-07 -7.6998304e-07 -7.9160403e-07 -8.1730055e-07 -329.9213 0 222800 -329.9213 -329.9213 1.2960181e-08 2.1303096e-08 -4.1262349e-09 2.1703683e-08 -329.9213 0 222886 -329.9213 -329.9213 -1.5561014e-09 4.0650773e-09 -1.3836983e-09 -7.3496832e-09 -329.9213 0 Loop time of 0.906047 on 1 procs for 1182 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 = -329.91406925 -329.921304128 -329.921304128 Force two-norm initial, final = 1.30217 1.36852e-11 Force max component initial, final = 1.25897 9.12394e-12 Final line search alpha, max atom move = 1 9.12394e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74457 | 0.74457 | 0.74457 | 0.0 | 82.18 Neigh | 0.04833 | 0.04833 | 0.04833 | 0.0 | 5.33 Comm | 0.028145 | 0.028145 | 0.028145 | 0.0 | 3.11 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.12 Other | | 0.08374 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222886 -329.99993 -329.99993 -385.86295 -8.3718979 -47.056041 -1102.1609 -329.99993 0 222900 -330.00778 -330.00778 10.475713 26.565491 -17.468866 22.330514 -330.00778 0 223000 -330.00871 -330.00871 -3.1056613 -21.717021 3.969548 8.4304889 -330.00871 0 223100 -330.00875 -330.00875 1.3197386 0.74455226 2.263707 0.95095658 -330.00875 0 223200 -330.00875 -330.00875 0.2157067 0.35556709 0.60925957 -0.31770655 -330.00875 0 223300 -330.00875 -330.00875 -0.0014693691 -0.073272068 0.037389348 0.031474613 -330.00875 0 223400 -330.00875 -330.00875 0.00033015763 0.00031421102 0.0003849854 0.00029127647 -330.00875 0 223426 -330.00875 -330.00875 4.0134279e-06 -0.00021333855 -4.7302018e-05 0.00027268085 -330.00875 0 Loop time of 0.45121 on 1 procs for 540 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 = -329.999925634 -330.008751187 -330.008751187 Force two-norm initial, final = 1.41598 4.38228e-07 Force max component initial, final = 1.36758 3.38406e-07 Final line search alpha, max atom move = 1 3.38406e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3504 | 0.3504 | 0.3504 | 0.0 | 77.66 Neigh | 0.045385 | 0.045385 | 0.045385 | 0.0 | 10.06 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 3.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.03987 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223426 -330.09362 -330.09362 -397.85511 -19.893371 -34.402649 -1139.2693 -330.09362 0 223500 -330.1035 -330.1035 -20.3911 -29.228721 -10.671467 -21.273113 -330.1035 0 223600 -330.10359 -330.10359 0.075396976 0.83893563 -2.8324455 2.2197008 -330.10359 0 223700 -330.10359 -330.10359 0.72042436 -0.15755663 0.59334315 1.7254866 -330.10359 0 223800 -330.10359 -330.10359 0.15114117 0.096163539 0.5027091 -0.14544913 -330.10359 0 223900 -330.10359 -330.10359 0.070602259 0.087861295 0.059997722 0.063947759 -330.10359 0 224000 -330.10359 -330.10359 7.1260463e-05 -5.4812653e-05 0.0002015502 6.7043844e-05 -330.10359 0 224100 -330.10359 -330.10359 1.5665251e-07 -1.2870577e-06 -9.3082189e-07 2.6878371e-06 -330.10359 0 224118 -330.10359 -330.10359 3.7677198e-08 3.2648312e-08 -2.3693367e-07 3.1731695e-07 -330.10359 0 Loop time of 0.545823 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 = -330.093616552 -330.103589725 -330.103589725 Force two-norm initial, final = 1.46568 1.2691e-09 Force max component initial, final = 1.41313 3.93677e-10 Final line search alpha, max atom move = 1 3.93677e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43831 | 0.43831 | 0.43831 | 0.0 | 80.30 Neigh | 0.04021 | 0.04021 | 0.04021 | 0.0 | 7.37 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 3.18 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.04918 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224118 -330.19052 -330.19052 -399.81681 -48.828749 -20.262031 -1130.3597 -330.19052 0 224200 -330.20081 -330.20081 37.485256 70.497196 52.164237 -10.205664 -330.20081 0 224300 -330.20099 -330.20099 1.6799217 -3.8280218 -6.1756952 15.043482 -330.20099 0 224400 -330.20099 -330.20099 0.42704258 -0.43995909 1.1924538 0.52863302 -330.20099 0 224500 -330.20099 -330.20099 0.20015922 0.23764676 0.93425521 -0.5714243 -330.20099 0 224600 -330.20099 -330.20099 0.15926054 0.095787994 0.18635841 0.19563522 -330.20099 0 224700 -330.20099 -330.20099 0.05213245 0.076572286 0.043858207 0.035966856 -330.20099 0 224800 -330.20099 -330.20099 0.012842533 0.0099274623 0.016195644 0.012404493 -330.20099 0 224900 -330.20099 -330.20099 -1.703748e-05 -0.00043801067 0.00051252852 -0.00012563029 -330.20099 0 224915 -330.20099 -330.20099 -0.00063884529 -0.00060727058 -0.00062281391 -0.00068645138 -330.20099 0 Loop time of 0.62822 on 1 procs for 797 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 = -330.190522234 -330.200992992 -330.200992992 Force two-norm initial, final = 1.45735 1.37474e-06 Force max component initial, final = 1.40159 8.51368e-07 Final line search alpha, max atom move = 1 8.51368e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50193 | 0.50193 | 0.50193 | 0.0 | 79.90 Neigh | 0.050029 | 0.050029 | 0.050029 | 0.0 | 7.96 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 3.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.11 Other | | 0.0551 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224915 -330.2846 -330.2846 -384.09515 -88.784215 3.0680657 -1066.5693 -330.2846 0 225000 -330.29461 -330.29461 23.706445 54.674048 -17.677779 34.123067 -330.29461 0 225100 -330.29468 -330.29468 0.70712956 3.3073284 0.23518515 -1.4211249 -330.29468 0 225200 -330.29468 -330.29468 -1.5813409 -0.61264083 -2.8978565 -1.2335254 -330.29468 0 225300 -330.29468 -330.29468 -0.8297571 -0.13563661 -0.88803133 -1.4656034 -330.29468 0 225400 -330.29468 -330.29468 -0.0014521921 -0.0055971562 0.0068393633 -0.0055987835 -330.29468 0 225500 -330.29468 -330.29468 0.00027155925 0.0037907579 -0.0014387861 -0.001537294 -330.29468 0 225599 -330.29468 -330.29468 -0.00023828401 -0.0003661552 -0.00022743098 -0.00012126586 -330.29468 0 Loop time of 0.527669 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.284601334 -330.294679383 -330.294679383 Force two-norm initial, final = 1.38035 5.56375e-07 Force max component initial, final = 1.32205 4.53621e-07 Final line search alpha, max atom move = 1 4.53621e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42334 | 0.42334 | 0.42334 | 0.0 | 80.23 Neigh | 0.038903 | 0.038903 | 0.038903 | 0.0 | 7.37 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.27 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.04748 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225599 -330.36848 -330.36848 -336.50556 -125.01259 40.602208 -925.10629 -330.36848 0 225600 -330.36885 -330.36885 256.78522 344.06335 434.74448 -8.4521651 -330.36885 0 225700 -330.37683 -330.37683 -0.1354096 -3.3478441 7.4178041 -4.4761888 -330.37683 0 225800 -330.37685 -330.37685 -1.4024318 -0.22266907 -1.6355655 -2.3490608 -330.37685 0 225900 -330.37685 -330.37685 -0.49586246 -1.3600399 -0.64053905 0.51299159 -330.37685 0 226000 -330.37685 -330.37685 0.010490299 -0.033670591 0.052409723 0.012731765 -330.37685 0 226100 -330.37685 -330.37685 0.012306728 0.015004323 0.0095768708 0.012338989 -330.37685 0 226200 -330.37685 -330.37685 0.0034935642 0.0014288674 0.0043009988 0.0047508263 -330.37685 0 226300 -330.37685 -330.37685 0.0023905157 0.0010259609 0.0023669152 0.0037786709 -330.37685 0 226400 -330.37685 -330.37685 0.00026051986 0.00018065646 0.00039466862 0.00020623451 -330.37685 0 226500 -330.37685 -330.37685 6.0705842e-06 1.3501186e-05 9.5749146e-06 -4.8643477e-06 -330.37685 0 226557 -330.37685 -330.37685 1.8245711e-06 1.4819593e-06 2.0965762e-06 1.8951778e-06 -330.37685 0 Loop time of 0.719305 on 1 procs for 958 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 = -330.368481982 -330.376846645 -330.376846645 Force two-norm initial, final = 1.20646 3.97542e-09 Force max component initial, final = 1.14634 2.59694e-09 Final line search alpha, max atom move = 1 2.59694e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6008 | 0.6008 | 0.6008 | 0.0 | 83.53 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 3.86 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 3.10 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.12 Other | | 0.06738 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226557 -330.43373 -330.43373 -251.42715 -151.49314 81.705345 -684.49366 -330.43373 0 226600 -330.43875 -330.43875 -6.8001784 6.3981952 -4.7090272 -22.089703 -330.43875 0 226700 -330.43901 -330.43901 -1.3136298 -1.7697906 -1.1378511 -1.0332478 -330.43901 0 226800 -330.43901 -330.43901 -0.62519232 -1.02874 -0.9385536 0.091716607 -330.43901 0 226900 -330.43902 -330.43902 -0.42342916 -0.65195468 -0.71665933 0.098326522 -330.43902 0 227000 -330.43902 -330.43902 -0.037727916 -0.098585058 -0.095004677 0.080405988 -330.43902 0 227100 -330.43902 -330.43902 -0.0061521233 0.0029085848 -0.017082323 -0.0042826319 -330.43902 0 227200 -330.43902 -330.43902 -0.0096230197 -0.0041469637 -0.0090367174 -0.015685378 -330.43902 0 227300 -330.43902 -330.43902 -0.00059753844 -0.00064484627 -0.00056332273 -0.00058444631 -330.43902 0 227400 -330.43902 -330.43902 8.1131269e-08 4.1856934e-08 1.2562645e-07 7.5910422e-08 -330.43902 0 227500 -330.43902 -330.43902 -4.5772093e-08 -4.6806192e-08 4.7296954e-09 -9.5239783e-08 -330.43902 0 227549 -330.43902 -330.43902 -2.2999708e-09 -3.606988e-09 2.0828952e-09 -5.3758196e-09 -330.43902 0 Loop time of 0.756428 on 1 procs for 992 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 = -330.433734566 -330.439015601 -330.439015601 Force two-norm initial, final = 0.911282 8.82562e-12 Force max component initial, final = 0.847951 6.66112e-12 Final line search alpha, max atom move = 1 6.66112e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.622 | 0.622 | 0.622 | 0.0 | 82.23 Neigh | 0.03841 | 0.03841 | 0.03841 | 0.0 | 5.08 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 3.16 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.07108 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227549 -330.4737 -330.4737 -122.72581 -149.33991 126.96673 -345.80427 -330.4737 0 227600 -330.47532 -330.47532 3.3435789 34.909568 -5.2478011 -19.63103 -330.47532 0 227700 -330.47536 -330.47536 0.50211561 0.13074472 0.79981665 0.57578547 -330.47536 0 227800 -330.47536 -330.47536 0.55830375 1.9423769 -1.3398365 1.0723709 -330.47536 0 227900 -330.47536 -330.47536 -0.036250714 -0.033777603 -0.034612613 -0.040361925 -330.47536 0 228000 -330.47536 -330.47536 -0.067803047 -0.053033314 -0.14552729 -0.0048485345 -330.47536 0 228100 -330.47536 -330.47536 -0.0065303212 0.0052016792 -0.0028130813 -0.021979561 -330.47536 0 228200 -330.47536 -330.47536 -0.0089102409 -0.0086907405 -0.012722627 -0.0053173557 -330.47536 0 228300 -330.47536 -330.47536 -0.0023747948 0.0075357369 -0.0080882109 -0.0065719103 -330.47536 0 228400 -330.47536 -330.47536 8.5266444e-05 0.00013974882 -8.9832485e-05 0.000205883 -330.47536 0 228500 -330.47536 -330.47536 -2.0621393e-06 -2.0764804e-06 -2.1313048e-06 -1.9786326e-06 -330.47536 0 228600 -330.47536 -330.47536 -3.8587571e-08 -2.1991936e-07 1.1558211e-07 -1.1425473e-08 -330.47536 0 228634 -330.47536 -330.47536 -3.6893415e-08 -5.112129e-08 -2.733499e-08 -3.2223964e-08 -330.47536 0 Loop time of 0.822647 on 1 procs for 1085 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 = -330.473698999 -330.475362501 -330.475362501 Force two-norm initial, final = 0.51116 8.37768e-11 Force max component initial, final = 0.428285 6.33125e-11 Final line search alpha, max atom move = 1 6.33125e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70026 | 0.70026 | 0.70026 | 0.0 | 85.12 Neigh | 0.018678 | 0.018678 | 0.018678 | 0.0 | 2.27 Comm | 0.024828 | 0.024828 | 0.024828 | 0.0 | 3.02 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.12 Other | | 0.07769 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228634 -330.48615 -330.48615 0.97623333 -148.56976 171.15465 -19.656191 -330.48615 0 228700 -330.48628 -330.48628 -1.3081092 -6.5995766 -1.4340857 4.1093347 -330.48628 0 228800 -330.48628 -330.48628 -1.7066958 -3.7848102 -1.9095381 0.57426083 -330.48628 0 228900 -330.48628 -330.48628 -0.48522073 -1.2956709 -0.23712481 0.077133466 -330.48628 0 229000 -330.48628 -330.48628 0.27850971 0.47457983 0.47895131 -0.118002 -330.48628 0 229100 -330.48628 -330.48628 0.032503247 0.12286652 0.085987503 -0.11134428 -330.48628 0 229200 -330.48628 -330.48628 -0.036572353 -0.037750642 -0.024849593 -0.047116824 -330.48628 0 229252 -330.48628 -330.48628 -0.00019659493 -0.00038390157 -0.00052432478 0.00031844155 -330.48628 0 Loop time of 0.489863 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48615282 -330.486283624 -330.486283624 Force two-norm initial, final = 0.28378 1.71597e-06 Force max component initial, final = 0.211953 6.49157e-07 Final line search alpha, max atom move = 1 6.49157e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41412 | 0.41412 | 0.41412 | 0.0 | 84.54 Neigh | 0.012999 | 0.012999 | 0.012999 | 0.0 | 2.65 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 3.01 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.15 Other | | 0.04712 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 229252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229252 -330.47363 -330.47363 114.81715 -161.73539 223.8127 282.37413 -330.47363 0 229300 -330.47442 -330.47442 -2.1346884 -1.7337646 -2.4857465 -2.184554 -330.47442 0 229400 -330.47443 -330.47443 -0.3647757 -0.18073351 -0.46918171 -0.44441189 -330.47443 0 229500 -330.47443 -330.47443 -1.1705121 -0.66848567 -2.5899149 -0.25313574 -330.47443 0 229600 -330.47443 -330.47443 -0.04543347 0.010175083 -0.06059352 -0.085881972 -330.47443 0 229700 -330.47443 -330.47443 -0.022295356 -0.024267422 -0.017233128 -0.025385517 -330.47443 0 229800 -330.47443 -330.47443 2.1476255e-06 -5.1232848e-05 -5.030778e-06 6.2706503e-05 -330.47443 0 229900 -330.47443 -330.47443 6.5808998e-07 3.6705466e-07 6.0066284e-07 1.0065524e-06 -330.47443 0 229987 -330.47443 -330.47443 -2.3498616e-08 -2.0317099e-08 -1.9407152e-08 -3.0771598e-08 -330.47443 0 Loop time of 0.549143 on 1 procs for 735 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 = -330.473626799 -330.474433524 -330.474433524 Force two-norm initial, final = 0.500794 5.2115e-11 Force max component initial, final = 0.349683 3.81034e-11 Final line search alpha, max atom move = 1 3.81034e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46713 | 0.46713 | 0.46713 | 0.0 | 85.07 Neigh | 0.013145 | 0.013145 | 0.013145 | 0.0 | 2.39 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 2.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.12 Other | | 0.05177 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 229987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229987 -330.43777 -330.43777 163.50796 39.779487 6.2438762 444.50051 -330.43777 0 230000 -330.43928 -330.43928 -10.841411 -54.668453 9.5601342 12.584085 -330.43928 0 230100 -330.43947 -330.43947 11.241095 6.821794 15.519226 11.382266 -330.43947 0 230200 -330.43947 -330.43947 0.24438517 0.086118642 0.099293961 0.54774289 -330.43947 0 230300 -330.43947 -330.43947 0.14325667 -0.0027852874 0.29865209 0.1339032 -330.43947 0 230400 -330.43947 -330.43947 0.024545418 0.024555814 0.012051563 0.037028878 -330.43947 0 230450 -330.43947 -330.43947 0.018522125 0.023821089 0.021805555 0.0099397298 -330.43947 0 Loop time of 0.341385 on 1 procs for 463 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437765173 -330.439474561 -330.439474561 Force two-norm initial, final = 0.577843 4.19685e-05 Force max component initial, final = 0.550497 2.95059e-05 Final line search alpha, max atom move = 1 2.95059e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27937 | 0.27937 | 0.27937 | 0.0 | 81.83 Neigh | 0.020265 | 0.020265 | 0.020265 | 0.0 | 5.94 Comm | 0.010584 | 0.010584 | 0.010584 | 0.0 | 3.10 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.11 Other | | 0.0307 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 230450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230450 -330.40111 -330.40111 210.79702 -164.12289 230.45716 566.05679 -330.40111 0 230500 -330.40366 -330.40366 9.9882257 18.823304 0.95280749 10.188566 -330.40366 0 230600 -330.40371 -330.40371 1.1706813 1.4094177 0.8980467 1.2045795 -330.40371 0 230700 -330.40371 -330.40371 -0.39336502 0.41877152 -1.3570148 -0.24185172 -330.40371 0 230800 -330.40371 -330.40371 -0.014485801 -0.044128562 -0.0069321586 0.0076033179 -330.40371 0 230900 -330.40371 -330.40371 -0.0013258061 -0.0048920119 0.0077158731 -0.0068012795 -330.40371 0 230904 -330.40371 -330.40371 -0.010296802 -0.0093165807 -0.0092565031 -0.012317321 -330.40371 0 Loop time of 0.339603 on 1 procs for 454 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 = -330.401107165 -330.403714966 -330.403714966 Force two-norm initial, final = 0.811473 2.23562e-05 Force max component initial, final = 0.701116 1.52539e-05 Final line search alpha, max atom move = 1 1.52539e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27485 | 0.27485 | 0.27485 | 0.0 | 80.93 Neigh | 0.023147 | 0.023147 | 0.023147 | 0.0 | 6.82 Comm | 0.011295 | 0.011295 | 0.011295 | 0.0 | 3.33 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.12 Other | | 0.02981 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 230904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230904 -330.35586 -330.35586 221.84243 -170.58328 220.11847 615.99211 -330.35586 0 231000 -330.35877 -330.35877 13.366553 6.4732908 14.50528 19.121088 -330.35877 0 231100 -330.3588 -330.3588 0.29902276 0.22789936 0.32518735 0.34398155 -330.3588 0 231200 -330.3588 -330.3588 -0.13983821 -0.097902515 -0.0727254 -0.2488867 -330.3588 0 231300 -330.3588 -330.3588 0.0076004302 0.051345874 0.035662672 -0.064207256 -330.3588 0 231400 -330.3588 -330.3588 0.0013159817 0.0015501318 0.0040339275 -0.0016361142 -330.3588 0 231500 -330.3588 -330.3588 0.0013196819 0.00083571997 0.0014569377 0.0016663882 -330.3588 0 231600 -330.3588 -330.3588 9.0705222e-05 -8.2527328e-06 0.00020927029 7.1098105e-05 -330.3588 0 231615 -330.3588 -330.3588 4.9822961e-08 7.8104348e-05 5.622456e-05 -0.00013417944 -330.3588 0 Loop time of 0.544744 on 1 procs for 711 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 = -330.355858798 -330.358795805 -330.358795805 Force two-norm initial, final = 0.867697 2.05122e-07 Force max component initial, final = 0.763071 1.6619e-07 Final line search alpha, max atom move = 1 1.6619e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44943 | 0.44943 | 0.44943 | 0.0 | 82.50 Neigh | 0.028351 | 0.028351 | 0.028351 | 0.0 | 5.20 Comm | 0.016784 | 0.016784 | 0.016784 | 0.0 | 3.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.12 Other | | 0.0494 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 231615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231615 -330.30808 -330.30808 214.4431 -157.95189 197.50049 603.7807 -330.30808 0 231700 -330.31082 -330.31082 -7.129636 -0.53162039 -9.831933 -11.025355 -330.31082 0 231800 -330.31084 -330.31084 -0.49702229 -0.0284164 -0.91045937 -0.55219112 -330.31084 0 231900 -330.31084 -330.31084 -0.58342632 0.38156988 -1.1000407 -1.0318081 -330.31084 0 232000 -330.31084 -330.31084 -0.02616577 -0.072446308 -0.041759055 0.035708052 -330.31084 0 232100 -330.31084 -330.31084 0.0040709969 -0.0042529872 9.5448924e-05 0.016370529 -330.31084 0 232200 -330.31084 -330.31084 0.0031029851 0.0051049306 -0.0020018935 0.0062059182 -330.31084 0 232300 -330.31084 -330.31084 0.0011299799 0.001077574 0.001241382 0.0010709837 -330.31084 0 232400 -330.31084 -330.31084 0.0011313487 0.0010715393 0.0012906616 0.0010318452 -330.31084 0 232500 -330.31084 -330.31084 7.132042e-08 1.7331694e-07 -2.4058562e-07 2.8122994e-07 -330.31084 0 232600 -330.31084 -330.31084 2.2168694e-08 3.5390037e-08 1.6668021e-08 1.4448023e-08 -330.31084 0 232668 -330.31084 -330.31084 2.8808248e-09 1.4534919e-09 5.44071e-09 1.7482726e-09 -330.31084 0 Loop time of 0.772585 on 1 procs for 1053 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 = -330.308084411 -330.310842152 -330.310842152 Force two-norm initial, final = 0.840623 7.8172e-12 Force max component initial, final = 0.748047 6.74091e-12 Final line search alpha, max atom move = 1 6.74091e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65638 | 0.65638 | 0.65638 | 0.0 | 84.96 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.76 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.97 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.12 Other | | 0.07078 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232668 -330.26263 -330.26263 195.28231 -124.34405 166.79936 543.39161 -330.26263 0 232700 -330.26477 -330.26477 -0.81483191 -6.781389 -6.0883211 10.425214 -330.26477 0 232800 -330.26484 -330.26484 -1.7717526 -1.7220029 -0.37786648 -3.2153886 -330.26484 0 232900 -330.26485 -330.26485 -0.51263096 -0.60772251 -0.17167017 -0.75850021 -330.26485 0 233000 -330.26485 -330.26485 -0.05411567 -0.22935202 -0.19814709 0.26515211 -330.26485 0 233100 -330.26485 -330.26485 -0.04365524 -0.0044135644 0.0024291727 -0.12898133 -330.26485 0 233183 -330.26485 -330.26485 0.014301445 0.0092737928 0.01093743 0.022693113 -330.26485 0 Loop time of 0.380242 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262629799 -330.264846277 -330.264846277 Force two-norm initial, final = 0.747807 3.75192e-05 Force max component initial, final = 0.673324 2.81161e-05 Final line search alpha, max atom move = 1 2.81161e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30882 | 0.30882 | 0.30882 | 0.0 | 81.22 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 6.99 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 3.12 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.0324 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233183 -330.22322 -330.22322 171.67358 -71.20818 134.35287 451.87606 -330.22322 0 233200 -330.22462 -330.22462 -7.681867 33.787019 -96.785295 39.952676 -330.22462 0 233300 -330.22473 -330.22473 -0.48476327 2.7402007 -5.1394165 0.94492599 -330.22473 0 233400 -330.22473 -330.22473 0.29750732 -0.15301503 0.39668795 0.64884903 -330.22473 0 233500 -330.22473 -330.22473 0.55591229 -0.18513116 0.6067911 1.2460769 -330.22473 0 233600 -330.22474 -330.22474 -0.17415186 -0.23916553 -0.16826567 -0.11502437 -330.22474 0 233700 -330.22474 -330.22474 0.11572625 0.0023958688 0.25340933 0.091373544 -330.22474 0 233800 -330.22474 -330.22474 0.025169592 -0.0076977158 0.025966713 0.057239779 -330.22474 0 233900 -330.22474 -330.22474 0.015888711 -0.037681087 -0.002258741 0.087605961 -330.22474 0 233962 -330.22474 -330.22474 0.00020196306 -0.00039288967 0.00062145166 0.00037732717 -330.22474 0 Loop time of 0.573814 on 1 procs for 779 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 = -330.223223539 -330.224735506 -330.224735506 Force two-norm initial, final = 0.613339 2.16307e-06 Force max component initial, final = 0.560002 7.70217e-07 Final line search alpha, max atom move = 1 7.70217e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48517 | 0.48517 | 0.48517 | 0.0 | 84.55 Neigh | 0.019062 | 0.019062 | 0.019062 | 0.0 | 3.32 Comm | 0.016975 | 0.016975 | 0.016975 | 0.0 | 2.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05175 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 233962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233962 -330.19252 -330.19252 139.8693 -19.667969 98.70912 340.56676 -330.19252 0 234000 -330.19335 -330.19335 2.7475848 3.9812896 2.5536447 1.7078201 -330.19335 0 234100 -330.19338 -330.19338 -0.54091193 -0.023944831 -1.2598262 -0.3389648 -330.19338 0 234200 -330.19338 -330.19338 0.031718716 0.053469168 0.37209529 -0.33040831 -330.19338 0 234300 -330.19338 -330.19338 -0.052862148 -0.12721219 -0.072008924 0.040634671 -330.19338 0 234400 -330.19338 -330.19338 0.00032300235 0.0018977698 -0.00094177562 1.3012875e-05 -330.19338 0 234500 -330.19338 -330.19338 7.2814309e-06 -4.9177627e-06 2.8886426e-05 -2.1243703e-06 -330.19338 0 234580 -330.19338 -330.19338 4.7112127e-06 3.3856768e-06 6.2390673e-06 4.5088939e-06 -330.19338 0 Loop time of 0.471402 on 1 procs for 618 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.192515089 -330.1933754 -330.1933754 Force two-norm initial, final = 0.457354 1.0475e-08 Force max component initial, final = 0.422108 7.73361e-09 Final line search alpha, max atom move = 1 7.73361e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39807 | 0.39807 | 0.39807 | 0.0 | 84.44 Neigh | 0.015107 | 0.015107 | 0.015107 | 0.0 | 3.20 Comm | 0.014206 | 0.014206 | 0.014206 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.04335 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 234580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234580 -330.17222 -330.17222 92.159197 8.4391946 57.94805 210.09035 -330.17222 0 234600 -330.17254 -330.17254 11.838659 20.472099 14.296369 0.7475081 -330.17254 0 234700 -330.17257 -330.17257 1.5022473 -0.20038726 1.4529894 3.2541397 -330.17257 0 234800 -330.17257 -330.17257 0.30529003 0.26588261 0.57357858 0.076408894 -330.17257 0 234900 -330.17257 -330.17257 0.027859233 0.023556454 0.033495051 0.026526195 -330.17257 0 235000 -330.17257 -330.17257 -0.001100347 -0.0010698352 -0.00073107577 -0.0015001301 -330.17257 0 235100 -330.17257 -330.17257 -0.00017182068 4.0449501e-05 -0.00020777334 -0.0003481382 -330.17257 0 235200 -330.17257 -330.17257 -1.5261445e-05 -1.2032003e-05 -1.4656729e-05 -1.9095604e-05 -330.17257 0 235300 -330.17257 -330.17257 4.6353278e-08 -3.0126285e-08 7.2368936e-07 -5.5450324e-07 -330.17257 0 235301 -330.17257 -330.17257 -2.8682795e-07 -2.9750001e-07 -2.573285e-07 -3.0565533e-07 -330.17257 0 Loop time of 0.526111 on 1 procs for 721 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 = -330.172222782 -330.172568389 -330.172568389 Force two-norm initial, final = 0.281424 6.44504e-10 Force max component initial, final = 0.260419 3.78874e-10 Final line search alpha, max atom move = 1 3.78874e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44848 | 0.44848 | 0.44848 | 0.0 | 85.24 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 2.59 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 2.92 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.04783 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 235301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235301 -330.16316 -330.16316 30.342565 5.6583076 16.775023 68.594364 -330.16316 0 235400 -330.16321 -330.16321 -0.34493123 0.2798098 -0.5403489 -0.77425459 -330.16321 0 235500 -330.16321 -330.16321 -0.14979781 0.0070859724 -0.16440138 -0.29207803 -330.16321 0 235600 -330.16321 -330.16321 -0.16388515 -0.13299153 0.1057436 -0.46440752 -330.16321 0 235700 -330.16321 -330.16321 -0.0045126596 0.061061007 -0.024346757 -0.050252229 -330.16321 0 235800 -330.16321 -330.16321 -0.00039687651 -0.0024580815 -0.00021999872 0.0014874507 -330.16321 0 235900 -330.16321 -330.16321 4.8374244e-06 5.2134007e-06 -5.3750122e-06 1.4673885e-05 -330.16321 0 Loop time of 0.449066 on 1 procs for 599 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 = -330.16315892 -330.163209266 -330.163209266 Force two-norm initial, final = 0.0927841 2.08582e-08 Force max component initial, final = 0.085033 1.81905e-08 Final line search alpha, max atom move = 1 1.81905e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38698 | 0.38698 | 0.38698 | 0.0 | 86.18 Neigh | 0.005579 | 0.005579 | 0.005579 | 0.0 | 1.24 Comm | 0.012925 | 0.012925 | 0.012925 | 0.0 | 2.88 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.04296 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235900 -330.16552 -330.16552 -38.551317 -15.308492 -24.197838 -76.147621 -330.16552 0 236000 -330.16558 -330.16558 0.28957168 0.55927689 -0.099986057 0.40942421 -330.16558 0 236100 -330.16558 -330.16558 0.65043045 0.53551201 1.1885397 0.22723961 -330.16558 0 236200 -330.16558 -330.16558 0.088397892 0.21102901 -0.032249021 0.086413682 -330.16558 0 236300 -330.16558 -330.16558 0.062317849 0.029699362 0.056087906 0.10116628 -330.16558 0 236400 -330.16558 -330.16558 0.03303271 -0.016829851 0.048868073 0.067059908 -330.16558 0 236500 -330.16558 -330.16558 0.0027666049 0.0029392634 0.0027731089 0.0025874424 -330.16558 0 236514 -330.16558 -330.16558 0.018626485 0.026409397 0.011499874 0.017970184 -330.16558 0 Loop time of 0.435545 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165523442 -330.165575821 -330.165575821 Force two-norm initial, final = 0.105108 4.24155e-05 Force max component initial, final = 0.0943988 3.27384e-05 Final line search alpha, max atom move = 1 3.27384e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37614 | 0.37614 | 0.37614 | 0.0 | 86.36 Neigh | 0.0064304 | 0.0064304 | 0.0064304 | 0.0 | 1.48 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 2.88 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.11 Other | | 0.03983 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236514 -330.17917 -330.17917 -100.18102 -20.365794 -64.039161 -216.13811 -330.17917 0 236600 -330.17952 -330.17952 -2.4256468 -1.3108977 -1.4219105 -4.544132 -330.17952 0 236700 -330.17952 -330.17952 -0.32316506 -0.098082219 -0.78178905 -0.089623903 -330.17952 0 236800 -330.17952 -330.17952 -0.0057556554 0.0083080099 -0.010321256 -0.01525372 -330.17952 0 236900 -330.17952 -330.17952 -0.0020045513 -0.0058536687 0.0047995776 -0.0049595627 -330.17952 0 237000 -330.17952 -330.17952 -1.5880589e-06 -2.4584347e-05 1.9497072e-05 3.2309873e-07 -330.17952 0 237007 -330.17952 -330.17952 2.4276331e-06 4.9743819e-06 3.1399919e-06 -8.3147458e-07 -330.17952 0 Loop time of 0.364609 on 1 procs for 493 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 = -330.179171002 -330.17952449 -330.17952449 Force two-norm initial, final = 0.291044 8.84003e-09 Force max component initial, final = 0.267934 6.16594e-09 Final line search alpha, max atom move = 1 6.16594e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30532 | 0.30532 | 0.30532 | 0.0 | 83.74 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 4.26 Comm | 0.011 | 0.011 | 0.011 | 0.0 | 3.02 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.12 Other | | 0.03223 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 237007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237007 -330.20349 -330.20349 -144.79459 3.9635056 -100.62143 -337.72585 -330.20349 0 237100 -330.20436 -330.20436 -2.5174843 -5.0666389 2.2253229 -4.7111371 -330.20436 0 237200 -330.20437 -330.20437 0.83598111 1.3517206 -0.019678612 1.1759013 -330.20437 0 237300 -330.20437 -330.20437 0.096103408 -0.0030116098 -0.017057235 0.30837907 -330.20437 0 237400 -330.20437 -330.20437 0.0052383585 -0.028012197 0.010595404 0.033131869 -330.20437 0 237500 -330.20437 -330.20437 9.7252027e-05 0.0021672947 0.0001212702 -0.0019968088 -330.20437 0 237600 -330.20437 -330.20437 -2.8918167e-06 -5.9549192e-06 -4.9133383e-06 2.1928076e-06 -330.20437 0 237641 -330.20437 -330.20437 2.2010804e-05 3.2063063e-05 2.6513028e-05 7.4563219e-06 -330.20437 0 Loop time of 0.497273 on 1 procs for 634 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 = -330.203492182 -330.204368013 -330.204368013 Force two-norm initial, final = 0.452995 5.24805e-08 Force max component initial, final = 0.418623 3.97372e-08 Final line search alpha, max atom move = 1 3.97372e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40976 | 0.40976 | 0.40976 | 0.0 | 82.40 Neigh | 0.026721 | 0.026721 | 0.026721 | 0.0 | 5.37 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 3.14 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.04448 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237641 -330.23711 -330.23711 -177.57219 46.660269 -134.85558 -444.52127 -330.23711 0 237700 -330.23859 -330.23859 6.6083459 1.3194598 -6.515082 25.02066 -330.23859 0 237800 -330.23863 -330.23863 4.6932498 -1.4158098 -2.0034066 17.498966 -330.23863 0 237900 -330.23864 -330.23864 0.90421437 1.128892 -0.65566127 2.2394124 -330.23864 0 238000 -330.23864 -330.23864 0.85858069 0.51338945 1.8708398 0.19151281 -330.23864 0 238100 -330.23864 -330.23864 0.081420775 -0.13052148 0.9866001 -0.6118163 -330.23864 0 238200 -330.23864 -330.23864 -0.0282911 -0.20362591 0.63332576 -0.51457315 -330.23864 0 238300 -330.23864 -330.23864 -0.057655543 -0.10033668 0.050164592 -0.12279454 -330.23864 0 238400 -330.23864 -330.23864 -0.015182319 -0.00080166391 -0.026445762 -0.018299531 -330.23864 0 238500 -330.23864 -330.23864 -0.00068694429 -0.00013915046 -0.000490144 -0.0014315384 -330.23864 0 238561 -330.23864 -330.23864 0.00053538402 0.00025920845 0.00020192293 0.0011450207 -330.23864 0 Loop time of 0.755523 on 1 procs for 920 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 = -330.237108455 -330.238641381 -330.238641381 Force two-norm initial, final = 0.599327 2.51549e-06 Force max component initial, final = 0.550936 1.41924e-06 Final line search alpha, max atom move = 1 1.41924e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60716 | 0.60716 | 0.60716 | 0.0 | 80.36 Neigh | 0.056493 | 0.056493 | 0.056493 | 0.0 | 7.48 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 3.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.11 Other | | 0.06647 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238561 -330.27774 -330.27774 -198.6835 94.78429 -161.77085 -529.06394 -330.27774 0 238600 -330.27989 -330.27989 -17.06528 -17.068876 -4.8715285 -29.255434 -330.27989 0 238700 -330.27998 -330.27998 1.9204023 -3.038332 7.2062381 1.5933009 -330.27998 0 238800 -330.27999 -330.27999 0.1034923 0.30765024 0.1404584 -0.13763173 -330.27999 0 238835 -330.27999 -330.27999 -0.094292095 -0.14072754 -0.066161668 -0.075987077 -330.27999 0 Loop time of 0.235095 on 1 procs for 274 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 = -330.277736716 -330.279986634 -330.279986634 Force two-norm initial, final = 0.71964 0.000218594 Force max component initial, final = 0.655628 0.000174333 Final line search alpha, max atom move = 1 0.000174333 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17734 | 0.17734 | 0.17734 | 0.0 | 75.43 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 12.54 Comm | 0.0082793 | 0.0082793 | 0.0082793 | 0.0 | 3.52 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.10 Other | | 0.01971 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238835 -330.32224 -330.32224 -214.85795 128.74372 -186.36234 -586.95525 -330.32224 0 238900 -330.325 -330.325 -3.3694994 5.7631025 -7.2228561 -8.6487446 -330.325 0 239000 -330.32507 -330.32507 -0.96345827 -1.176776 -0.99888979 -0.71470905 -330.32507 0 239100 -330.32507 -330.32507 -0.35213634 -0.35673464 -0.3595298 -0.34014458 -330.32507 0 239157 -330.32507 -330.32507 -0.0089697619 -0.009214136 -0.0033222887 -0.014372861 -330.32507 0 Loop time of 0.280911 on 1 procs for 322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3222379 -330.32507432 -330.32507432 Force two-norm initial, final = 0.805648 3.52588e-05 Force max component initial, final = 0.72725 1.78111e-05 Final line search alpha, max atom move = 1 1.78111e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20913 | 0.20913 | 0.20913 | 0.0 | 74.45 Neigh | 0.039077 | 0.039077 | 0.039077 | 0.0 | 13.91 Comm | 0.0095012 | 0.0095012 | 0.0095012 | 0.0 | 3.38 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.11 Other | | 0.02283 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239157 -330.36631 -330.36631 -221.71858 144.16987 -208.90552 -600.42011 -330.36631 0 239200 -330.36923 -330.36923 0.21916634 1.26179 6.8483697 -7.4526607 -330.36923 0 239300 -330.36935 -330.36935 -0.610431 -0.81490011 -0.73533144 -0.28106144 -330.36935 0 239400 -330.36935 -330.36935 -0.6937671 -1.0325603 -1.5935419 0.54480091 -330.36935 0 239500 -330.36935 -330.36935 -0.14792879 -0.39069643 0.029614877 -0.082704806 -330.36935 0 239600 -330.36935 -330.36935 -0.057707444 0.10202299 -0.17250923 -0.10263609 -330.36935 0 239700 -330.36935 -330.36935 -0.08202891 -0.053231907 -0.070134644 -0.12272018 -330.36935 0 239800 -330.36935 -330.36935 -0.003429376 0.014902873 -0.01108227 -0.014108731 -330.36935 0 239900 -330.36935 -330.36935 -0.00078430606 -0.00091726848 2.8783982e-05 -0.0014644337 -330.36935 0 239923 -330.36935 -330.36935 1.6543838e-05 -3.590772e-05 -5.3683397e-05 0.00013922263 -330.36935 0 Loop time of 0.610847 on 1 procs for 766 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366306713 -330.369353544 -330.369353544 Force two-norm initial, final = 0.833938 2.85887e-07 Force max component initial, final = 0.743802 1.72501e-07 Final line search alpha, max atom move = 1 1.72501e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50901 | 0.50901 | 0.50901 | 0.0 | 83.33 Neigh | 0.02683 | 0.02683 | 0.02683 | 0.0 | 4.39 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 3.01 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.05575 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 239923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239923 -330.40397 -330.40397 -202.89692 151.62982 -220.0617 -540.25887 -330.40397 0 240000 -330.40665 -330.40665 -12.335409 -16.241994 -2.4062698 -18.357964 -330.40665 0 240100 -330.40667 -330.40667 0.10462498 0.093921155 0.27628786 -0.05633409 -330.40667 0 240200 -330.40668 -330.40668 -0.079211921 -0.14756945 -0.16847635 0.078410042 -330.40668 0 240300 -330.40668 -330.40668 -0.1236929 -0.049818348 0.0085598232 -0.32982018 -330.40668 0 240400 -330.40668 -330.40668 -0.0078216746 -0.0073545229 -0.0092360907 -0.0068744103 -330.40668 0 240500 -330.40668 -330.40668 -0.0065886982 -0.0078971217 -0.0059527273 -0.0059162454 -330.40668 0 240600 -330.40668 -330.40668 -0.0049040447 -0.0053583444 -0.0057403093 -0.0036134804 -330.40668 0 240645 -330.40668 -330.40668 2.5300712e-05 0.0010368764 0.00059568018 -0.0015566545 -330.40668 0 Loop time of 0.560881 on 1 procs for 722 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 = -330.403972779 -330.406675068 -330.406675068 Force two-norm initial, final = 0.770458 3.31526e-06 Force max component initial, final = 0.669157 1.92838e-06 Final line search alpha, max atom move = 1 1.92838e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46635 | 0.46635 | 0.46635 | 0.0 | 83.15 Neigh | 0.026277 | 0.026277 | 0.026277 | 0.0 | 4.69 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 3.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.12 Other | | 0.05044 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240645 -330.42771 -330.42771 -149.50611 152.32955 -215.10208 -385.74582 -330.42771 0 240700 -330.42925 -330.42925 3.6509603 1.477359 -3.8189675 13.29449 -330.42925 0 240800 -330.4293 -330.4293 -0.75977974 -1.6914996 -0.095287677 -0.49255193 -330.4293 0 240900 -330.4293 -330.4293 -0.31995013 0.056449962 -0.88814325 -0.1281571 -330.4293 0 241000 -330.4293 -330.4293 -0.085602693 -0.29074763 -0.23764032 0.27157988 -330.4293 0 241100 -330.4293 -330.4293 -0.01665824 -0.0021127896 0.13491952 -0.18278145 -330.4293 0 241200 -330.4293 -330.4293 0.007128247 0.0016378387 -0.033869834 0.053616736 -330.4293 0 241300 -330.4293 -330.4293 8.9050036e-05 -0.0020296783 0.0025447384 -0.00024791003 -330.4293 0 241400 -330.4293 -330.4293 -1.4661683e-06 -1.5449782e-06 -2.4493535e-07 -2.6085914e-06 -330.4293 0 241471 -330.4293 -330.4293 -4.1962981e-09 -9.5540972e-08 5.7637435e-08 2.5314643e-08 -330.4293 0 Loop time of 0.647574 on 1 procs for 826 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 = -330.427714307 -330.429301962 -330.429301962 Force two-norm initial, final = 0.59574 1.6013e-10 Force max component initial, final = 0.477698 1.18261e-10 Final line search alpha, max atom move = 1 1.18261e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54084 | 0.54084 | 0.54084 | 0.0 | 83.52 Neigh | 0.026067 | 0.026067 | 0.026067 | 0.0 | 4.03 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 3.01 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.13 Other | | 0.06021 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 241471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241471 -330.42953 -330.42953 -43.356157 155.80265 -183.41254 -102.45858 -330.42953 0 241500 -330.42981 -330.42981 -9.743099 8.5993434 -8.1293792 -29.699261 -330.42981 0 241600 -330.42984 -330.42984 1.496116 2.3966135 -1.3026126 3.3943472 -330.42984 0 241700 -330.42984 -330.42984 -0.035694143 -0.6897049 0.25996884 0.32265363 -330.42984 0 241800 -330.42984 -330.42984 -0.2765639 -0.51521787 -0.073886805 -0.24058704 -330.42984 0 241900 -330.42984 -330.42984 0.47329767 0.80096863 0.59882787 0.02009651 -330.42984 0 242000 -330.42984 -330.42984 0.022796408 0.062718336 -0.0017455063 0.0074163945 -330.42984 0 242100 -330.42984 -330.42984 0.0018629142 -0.0015746974 0.0065338996 0.00062954037 -330.42984 0 242200 -330.42984 -330.42984 -2.3275133e-06 0.001922562 0.0011154779 -0.0030450225 -330.42984 0 242292 -330.42984 -330.42984 6.8075805e-07 6.8742572e-07 6.9687128e-07 6.5797715e-07 -330.42984 0 Loop time of 0.621824 on 1 procs for 821 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429534813 -330.42983785 -330.42983785 Force two-norm initial, final = 0.328833 1.65543e-09 Force max component initial, final = 0.227106 8.63046e-10 Final line search alpha, max atom move = 1 8.63046e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52772 | 0.52772 | 0.52772 | 0.0 | 84.87 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.98 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 2.91 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.12 Other | | 0.0566 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242292 -330.40289 -330.40289 164.0107 212.66619 -129.72944 409.09533 -330.40289 0 242300 -330.40398 -330.40398 -26.324086 -6.1469198 -19.586041 -53.239296 -330.40398 0 242400 -330.40446 -330.40446 -12.668356 -17.088779 -12.039706 -8.8765835 -330.40446 0 242500 -330.40447 -330.40447 -0.032769067 -0.02282384 -0.10048628 0.025002919 -330.40447 0 242600 -330.40447 -330.40447 -0.46436541 -0.22774321 -0.95266614 -0.21268688 -330.40447 0 242700 -330.40447 -330.40447 0.024721718 0.02600616 0.030243613 0.017915381 -330.40447 0 242800 -330.40447 -330.40447 0.00012921207 0.00017963 0.00018199106 2.6015158e-05 -330.40447 0 242900 -330.40447 -330.40447 3.5146384e-07 9.7266161e-07 1.4709843e-06 -1.3892544e-06 -330.40447 0 243000 -330.40447 -330.40447 1.5020488e-07 1.4093038e-07 1.9576503e-07 1.1391922e-07 -330.40447 0 243064 -330.40447 -330.40447 -1.1956765e-09 -1.2336309e-09 -5.3376296e-09 2.984231e-09 -330.40447 0 Loop time of 0.585321 on 1 procs for 772 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 = -330.40288836 -330.404468221 -330.404468221 Force two-norm initial, final = 0.612184 1.16086e-11 Force max component initial, final = 0.506532 6.61134e-12 Final line search alpha, max atom move = 1 6.61134e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49513 | 0.49513 | 0.49513 | 0.0 | 84.59 Neigh | 0.018749 | 0.018749 | 0.018749 | 0.0 | 3.20 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 3.02 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.05289 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 243064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243064 -330.34689 -330.34689 365.27206 250.10672 -77.777013 923.48647 -330.34689 0 243100 -330.35287 -330.35287 18.697639 -7.8254998 45.412852 18.505565 -330.35287 0 243200 -330.35313 -330.35313 -0.48910565 1.0787889 -3.6999681 1.1538622 -330.35313 0 243300 -330.35314 -330.35314 -1.1767303 0.43477562 -1.9759276 -1.9890389 -330.35314 0 243400 -330.35314 -330.35314 -0.97421073 -0.36973234 -0.07880207 -2.4740978 -330.35314 0 243500 -330.35314 -330.35314 0.091742225 0.097901634 0.11539461 0.061930434 -330.35314 0 243600 -330.35314 -330.35314 0.014292683 0.022013812 0.0049802639 0.015883974 -330.35314 0 243700 -330.35314 -330.35314 0.010431731 0.025163462 0.011397686 -0.0052659538 -330.35314 0 243800 -330.35314 -330.35314 -0.0073354591 -0.0091842098 -0.0073111223 -0.0055110452 -330.35314 0 243900 -330.35314 -330.35314 -3.6885383e-05 -0.00016432028 7.5144562e-05 -2.1480429e-05 -330.35314 0 244000 -330.35314 -330.35314 -4.6050974e-07 -2.6772501e-06 1.1958406e-07 1.1761368e-06 -330.35314 0 244100 -330.35314 -330.35314 -3.4053908e-09 -1.0072065e-07 9.2940448e-08 -2.4359668e-09 -330.35314 0 244118 -330.35314 -330.35314 -1.3869507e-08 5.7856518e-08 -7.9876163e-08 -1.9588877e-08 -330.35314 0 Loop time of 0.809491 on 1 procs for 1054 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 = -330.346894425 -330.353138338 -330.353138338 Force two-norm initial, final = 1.2321 1.30275e-10 Force max component initial, final = 1.14358 9.89584e-11 Final line search alpha, max atom move = 1 9.89584e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67447 | 0.67447 | 0.67447 | 0.0 | 83.32 Neigh | 0.035528 | 0.035528 | 0.035528 | 0.0 | 4.39 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 2.99 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.12 Other | | 0.07412 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244118 -330.27157 -330.27157 456.37746 203.9022 -31.231607 1196.4618 -330.27157 0 244200 -330.28126 -330.28126 1.6621037 21.957225 -13.321491 -3.6494228 -330.28126 0 244300 -330.28138 -330.28138 -0.12646014 -0.13870602 0.069434144 -0.31010854 -330.28138 0 244400 -330.28138 -330.28138 -0.51932491 -0.62723162 -0.21665296 -0.71409015 -330.28138 0 244500 -330.28138 -330.28138 -0.11630544 -0.14641342 -0.052595333 -0.14990755 -330.28138 0 244501 -330.28138 -330.28138 0.033256967 0.032745123 0.060910035 0.0061157423 -330.28138 0 Loop time of 0.32319 on 1 procs for 383 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27157157 -330.281382126 -330.281382126 Force two-norm initial, final = 1.56149 0.000146425 Force max component initial, final = 1.48199 7.54787e-05 Final line search alpha, max atom move = 1 7.54787e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25902 | 0.25902 | 0.25902 | 0.0 | 80.14 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 7.31 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 3.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.12 Other | | 0.02953 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 244501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244501 -330.18573 -330.18573 488.08763 133.91271 6.2277894 1324.1224 -330.18573 0 244600 -330.19722 -330.19722 -5.7395658 -13.850998 12.234066 -15.601765 -330.19722 0 244700 -330.1973 -330.1973 -1.0597384 -1.951706 0.42397215 -1.6514813 -330.1973 0 244800 -330.1973 -330.1973 0.80233855 0.39789232 0.27707285 1.7320505 -330.1973 0 244900 -330.1973 -330.1973 -0.015968052 -0.051495664 0.018160937 -0.014569428 -330.1973 0 245000 -330.1973 -330.1973 0.16384165 0.15504098 0.20971923 0.12676474 -330.1973 0 245100 -330.1973 -330.1973 0.0098214265 -0.021135346 0.0098880159 0.040711609 -330.1973 0 245200 -330.1973 -330.1973 0.001777022 0.001181951 0.0025319865 0.0016171284 -330.1973 0 245300 -330.1973 -330.1973 1.2999148e-06 3.7719271e-06 -4.5548106e-06 4.6826278e-06 -330.1973 0 245316 -330.1973 -330.1973 3.9592068e-07 -9.6697641e-05 -0.00014098307 0.00023886848 -330.1973 0 Loop time of 0.646026 on 1 procs for 815 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 = -330.185727663 -330.197300036 -330.197300036 Force two-norm initial, final = 1.71285 3.64903e-07 Force max component initial, final = 1.64063 2.95887e-07 Final line search alpha, max atom move = 1 2.95887e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52688 | 0.52688 | 0.52688 | 0.0 | 81.56 Neigh | 0.041452 | 0.041452 | 0.041452 | 0.0 | 6.42 Comm | 0.019806 | 0.019806 | 0.019806 | 0.0 | 3.07 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.18 Other | | 0.05656 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 113 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 : 245316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245316 -330.09649 -330.09649 482.41478 63.089348 28.851028 1355.304 -330.09649 0 245400 -330.10813 -330.10813 -8.2472204 -2.4616399 -5.6425793 -16.637442 -330.10813 0 245500 -330.10824 -330.10824 0.30166807 0.99996826 -0.61246618 0.51750214 -330.10824 0 245600 -330.10824 -330.10824 0.5667775 0.76207132 1.2025218 -0.26426068 -330.10824 0 245700 -330.10824 -330.10824 0.42797145 0.40157992 0.64191457 0.24041984 -330.10824 0 245800 -330.10824 -330.10824 0.0057707736 0.052988923 0.06679964 -0.10247624 -330.10824 0 245900 -330.10824 -330.10824 -0.0020464657 0.00051255751 0.0017063089 -0.0083582636 -330.10824 0 246000 -330.10824 -330.10824 0.00045413979 0.00060254299 0.00026337628 0.0004965001 -330.10824 0 246100 -330.10824 -330.10824 4.4739854e-08 -9.7328204e-08 1.5933055e-07 7.2217221e-08 -330.10824 0 246130 -330.10824 -330.10824 4.1482881e-08 4.0079134e-08 3.9776609e-08 4.45929e-08 -330.10824 0 Loop time of 0.613504 on 1 procs for 814 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 = -330.096489922 -330.108240549 -330.108240549 Force two-norm initial, final = 1.74627 9.23309e-11 Force max component initial, final = 1.67983 5.52571e-11 Final line search alpha, max atom move = 1 5.52571e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50918 | 0.50918 | 0.50918 | 0.0 | 83.00 Neigh | 0.030562 | 0.030562 | 0.030562 | 0.0 | 4.98 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 3.07 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.11 Other | | 0.05409 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 246130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246130 -330.00913 -330.00913 462.57149 13.101852 44.057346 1330.5553 -330.00913 0 246200 -330.02001 -330.02001 -8.291714 -25.179893 5.1206777 -4.8159268 -330.02001 0 246300 -330.02007 -330.02007 -1.2926019 -1.2882585 -1.4340315 -1.1555157 -330.02007 0 246400 -330.02008 -330.02008 0.54845371 -0.057474792 1.3719499 0.33088604 -330.02008 0 246500 -330.02008 -330.02008 -0.010431851 -0.038813231 -0.064277072 0.07179475 -330.02008 0 246600 -330.02008 -330.02008 -0.12016441 -0.17409635 -0.13369993 -0.052696941 -330.02008 0 246700 -330.02008 -330.02008 -0.0070303536 0.031953608 -0.043812015 -0.0092326536 -330.02008 0 246800 -330.02008 -330.02008 -0.0034124345 -0.0092023963 -0.015336701 0.014301794 -330.02008 0 246900 -330.02008 -330.02008 0.00037926282 0.00076542621 -0.00050688214 0.00087924439 -330.02008 0 247000 -330.02008 -330.02008 -3.9557092e-06 -5.340068e-05 -2.3986056e-05 6.5519609e-05 -330.02008 0 247100 -330.02008 -330.02008 1.006871e-07 -8.6381403e-07 -4.5228263e-07 1.618158e-06 -330.02008 0 247200 -330.02008 -330.02008 1.3383208e-07 1.9200551e-07 9.3071446e-08 1.1641927e-07 -330.02008 0 247238 -330.02008 -330.02008 -2.4652692e-09 -4.9160207e-09 -5.4636373e-09 2.9838504e-09 -330.02008 0 Loop time of 0.883741 on 1 procs for 1108 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.009125111 -330.020075629 -330.020075629 Force two-norm initial, final = 1.71183 1.52843e-11 Force max component initial, final = 1.64973 6.7764e-12 Final line search alpha, max atom move = 1 6.7764e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73894 | 0.73894 | 0.73894 | 0.0 | 83.61 Neigh | 0.03473 | 0.03473 | 0.03473 | 0.0 | 3.93 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 3.04 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.12 Other | | 0.08189 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 103 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 : 247238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247238 -329.92779 -329.92779 431.28604 -15.137397 50.531776 1258.4637 -329.92779 0 247300 -329.93714 -329.93714 166.01568 93.994094 235.37653 168.67641 -329.93714 0 247400 -329.93736 -329.93736 -12.083831 -11.926249 -21.593091 -2.732152 -329.93736 0 247500 -329.93736 -329.93736 0.38625336 0.75992468 -0.075759607 0.474595 -329.93736 0 247600 -329.93736 -329.93736 -0.069096621 0.15433198 0.087893891 -0.44951573 -329.93736 0 247700 -329.93736 -329.93736 -0.27085197 -0.2947989 -0.25530336 -0.26245366 -329.93736 0 247800 -329.93736 -329.93736 -0.0030130977 0.024851867 -0.015977193 -0.017913967 -329.93736 0 247900 -329.93736 -329.93736 0.0003044816 0.00068541746 -0.0013260144 0.0015540417 -329.93736 0 248000 -329.93736 -329.93736 -1.7696034e-05 -2.2946254e-05 -2.3242736e-05 -6.8991123e-06 -329.93736 0 248048 -329.93736 -329.93736 2.4975847e-08 -1.9320536e-07 4.8673603e-08 2.194593e-07 -329.93736 0 Loop time of 0.640064 on 1 procs for 810 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 = -329.927785753 -329.93736196 -329.93736196 Force two-norm initial, final = 1.61838 3.6897e-10 Force max component initial, final = 1.56088 2.7215e-10 Final line search alpha, max atom move = 1 2.7215e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52331 | 0.52331 | 0.52331 | 0.0 | 81.76 Neigh | 0.03836 | 0.03836 | 0.03836 | 0.0 | 5.99 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 3.16 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.11 Other | | 0.05729 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248048 -329.85543 -329.85543 392.18058 -26.832964 53.984036 1149.3907 -329.85543 0 248100 -329.86304 -329.86304 -20.761282 -7.8266859 6.82719 -61.28435 -329.86304 0 248200 -329.86317 -329.86317 0.60849659 1.6578668 -1.0257853 1.1934082 -329.86317 0 248300 -329.86317 -329.86317 0.98545854 0.19152839 0.94156067 1.8232866 -329.86317 0 248400 -329.86317 -329.86317 0.28644217 0.5573008 3.8081368 -3.506111 -329.86317 0 248500 -329.86317 -329.86317 -0.08553436 -0.089572923 -0.10481056 -0.062219604 -329.86317 0 248583 -329.86317 -329.86317 -0.0027708298 -0.0072724216 0.002656049 -0.0036961169 -329.86317 0 Loop time of 0.4472 on 1 procs for 535 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 = -329.855426914 -329.863170476 -329.863170476 Force two-norm initial, final = 1.47762 2.70956e-05 Force max component initial, final = 1.42609 9.02767e-06 Final line search alpha, max atom move = 1 9.02767e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35742 | 0.35742 | 0.35742 | 0.0 | 79.92 Neigh | 0.03283 | 0.03283 | 0.03283 | 0.0 | 7.34 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 3.20 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.13 Other | | 0.04195 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248583 -329.79315 -329.79315 331.96031 -47.187641 41.637932 1001.4306 -329.79315 0 248600 -329.79856 -329.79856 -147.69785 -205.35565 -46.403368 -191.33455 -329.79856 0 248700 -329.79895 -329.79895 -10.972379 0.55926499 -21.373953 -12.10245 -329.79895 0 248800 -329.79896 -329.79896 1.9795277 2.8291732 3.7410649 -0.63165492 -329.79896 0 248900 -329.79896 -329.79896 0.81672858 1.9838673 -0.36287647 0.82919494 -329.79896 0 249000 -329.79896 -329.79896 -0.14501159 -0.13193819 -0.21529507 -0.087801517 -329.79896 0 249100 -329.79896 -329.79896 0.010013071 0.032979255 0.020649308 -0.023589348 -329.79896 0 249200 -329.79896 -329.79896 0.00062395459 0.0010880775 -0.00032930376 0.0011130901 -329.79896 0 249300 -329.79896 -329.79896 -0.00017132216 -0.00014766926 -0.00014603014 -0.00022026707 -329.79896 0 249301 -329.79896 -329.79896 3.2207397e-05 0.0001374413 0.00014788233 -0.00018870144 -329.79896 0 Loop time of 0.556355 on 1 procs for 718 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 = -329.793152995 -329.798960525 -329.798960525 Force two-norm initial, final = 1.28767 3.44146e-07 Force max component initial, final = 1.24291 2.34177e-07 Final line search alpha, max atom move = 1 2.34177e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46116 | 0.46116 | 0.46116 | 0.0 | 82.89 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 4.88 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 3.01 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.11 Other | | 0.05049 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249301 -329.74093 -329.74093 267.69797 -62.172827 27.488421 837.77831 -329.74093 0 249400 -329.74491 -329.74491 -5.9807661 18.943709 -10.494858 -26.39115 -329.74491 0 249500 -329.74492 -329.74492 -3.3006508 -5.5343374 -5.3368539 0.96923904 -329.74492 0 249600 -329.74492 -329.74492 -0.067223986 -0.10085099 -0.029087853 -0.071733118 -329.74492 0 249700 -329.74492 -329.74492 -0.035621363 -0.045270599 -0.019507296 -0.042086196 -329.74492 0 249800 -329.74492 -329.74492 0.00023955692 0.0007740753 -0.001032296 0.0009768914 -329.74492 0 249900 -329.74492 -329.74492 0.0039327075 0.0041678165 0.0035135751 0.0041167309 -329.74492 0 249961 -329.74492 -329.74492 0.00010133946 -0.00054685963 0.00040047637 0.00045040166 -329.74492 0 Loop time of 0.520344 on 1 procs for 660 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 = -329.740934951 -329.744920271 -329.744920271 Force two-norm initial, final = 1.07817 1.02909e-06 Force max component initial, final = 1.04009 6.79158e-07 Final line search alpha, max atom move = 1 6.79158e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 81.69 Neigh | 0.031761 | 0.031761 | 0.031761 | 0.0 | 6.10 Comm | 0.016576 | 0.016576 | 0.016576 | 0.0 | 3.19 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.04618 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249961 -329.69839 -329.69839 206.25007 -61.542149 14.869255 665.4231 -329.69839 0 250000 -329.70082 -329.70082 1.209105 -0.57631521 -0.053049372 4.2566795 -329.70082 0 250100 -329.7009 -329.7009 -5.5521571 -2.2714776 -7.8999018 -6.4850918 -329.7009 0 250200 -329.70091 -329.70091 -0.2657119 -0.063693266 -0.6852584 -0.048184032 -329.70091 0 250300 -329.70091 -329.70091 -0.17054913 0.071356154 -0.39625232 -0.18675122 -329.70091 0 250400 -329.70091 -329.70091 -1.2896835 -2.3156639 -1.7787151 0.22532867 -329.70091 0 250500 -329.70091 -329.70091 -0.071337132 0.0083449221 -0.10242824 -0.11992808 -329.70091 0 250600 -329.70091 -329.70091 -0.097062288 -0.15298649 -0.15568195 0.017481573 -329.70091 0 250700 -329.70091 -329.70091 0.0013804711 0.0019103207 0.00079030921 0.0014407835 -329.70091 0 250800 -329.70091 -329.70091 -0.0019126337 -0.0041473315 0.0004703126 -0.0020608821 -329.70091 0 250900 -329.70091 -329.70091 -1.7194474e-05 -0.00012696445 8.8865562e-06 6.6494475e-05 -329.70091 0 251000 -329.70091 -329.70091 5.5723986e-06 6.4170699e-06 5.8807391e-06 4.4193868e-06 -329.70091 0 251057 -329.70091 -329.70091 -4.9224905e-07 -3.8033293e-07 -1.6687849e-06 5.7237068e-07 -329.70091 0 Loop time of 0.837341 on 1 procs for 1096 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 = -329.698393911 -329.700907783 -329.700907783 Force two-norm initial, final = 0.857205 2.24995e-09 Force max component initial, final = 0.826296 2.07257e-09 Final line search alpha, max atom move = 1 2.07257e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7025 | 0.7025 | 0.7025 | 0.0 | 83.90 Neigh | 0.030887 | 0.030887 | 0.030887 | 0.0 | 3.69 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 3.02 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.11 Other | | 0.07745 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 251057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251057 -329.66562 -329.66562 152.46177 -41.460094 4.08875 494.75667 -329.66562 0 251100 -329.667 -329.667 2.8563852 2.7097827 2.9047453 2.9546275 -329.667 0 251200 -329.66704 -329.66704 0.29201976 0.060790742 0.76365437 0.051614177 -329.66704 0 251300 -329.66705 -329.66705 0.26604743 0.35498733 0.45937683 -0.016221871 -329.66705 0 251400 -329.66705 -329.66705 0.033891937 0.060614058 0.024961676 0.016100077 -329.66705 0 251500 -329.66705 -329.66705 7.7598522e-05 -0.0002493019 0.0020000745 -0.0015179771 -329.66705 0 251600 -329.66705 -329.66705 -0.00057439787 -0.00070464596 -0.0005485963 -0.00046995135 -329.66705 0 251601 -329.66705 -329.66705 -4.1430528e-06 1.6067717e-05 5.3783631e-05 -8.2280506e-05 -329.66705 0 Loop time of 0.41445 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.665623802 -329.667045155 -329.667045155 Force two-norm initial, final = 0.636952 1.40513e-07 Force max component initial, final = 0.614476 1.02184e-07 Final line search alpha, max atom move = 1 1.02184e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33986 | 0.33986 | 0.33986 | 0.0 | 82.00 Neigh | 0.022886 | 0.022886 | 0.022886 | 0.0 | 5.52 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 3.36 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03719 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 251601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251601 -329.64321 -329.64321 107.78559 -7.5554811 -0.5435201 331.45578 -329.64321 0 251700 -329.64386 -329.64386 -1.0411815 -1.5325984 -1.683918 0.092971887 -329.64386 0 251800 -329.64386 -329.64386 -0.70381621 0.1055232 -1.1073238 -1.109648 -329.64386 0 251900 -329.64386 -329.64386 -0.19129431 -0.096108242 -0.56542768 0.087652986 -329.64386 0 252000 -329.64386 -329.64386 -0.054041121 -0.03842001 -0.07924075 -0.044462603 -329.64386 0 252100 -329.64386 -329.64386 -0.034266014 -0.03060837 -0.037520168 -0.034669502 -329.64386 0 252200 -329.64386 -329.64386 0.0013423648 0.0026202622 0.0021996269 -0.0007927948 -329.64386 0 252300 -329.64386 -329.64386 -0.00013414908 -0.00013730649 -0.0011192838 0.00085414309 -329.64386 0 252400 -329.64386 -329.64386 -3.1289898e-07 -2.7231639e-07 -3.3008785e-07 -3.3629272e-07 -329.64386 0 252500 -329.64386 -329.64386 -4.1715068e-09 -6.9919337e-09 -2.1730815e-09 -3.3495052e-09 -329.64386 0 252600 -329.64386 -329.64386 4.8604472e-09 1.712424e-08 -1.3930441e-09 -1.1498542e-09 -329.64386 0 252633 -329.64386 -329.64386 -1.4735995e-09 -1.6372728e-09 -3.3045435e-09 5.210178e-10 -329.64386 0 Loop time of 0.762981 on 1 procs for 1032 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 = -329.643206486 -329.643859291 -329.643859291 Force two-norm initial, final = 0.425667 5.75953e-12 Force max component initial, final = 0.411717 4.10519e-12 Final line search alpha, max atom move = 1 4.10519e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65478 | 0.65478 | 0.65478 | 0.0 | 85.82 Neigh | 0.011383 | 0.011383 | 0.011383 | 0.0 | 1.49 Comm | 0.022587 | 0.022587 | 0.022587 | 0.0 | 2.96 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.12 Other | | 0.07312 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252633 -329.63187 -329.63187 58.729901 11.351853 -1.5799441 166.41779 -329.63187 0 252700 -329.63205 -329.63205 0.80150294 1.2077187 0.44452325 0.75226687 -329.63205 0 252800 -329.63205 -329.63205 -0.28020614 -0.3193845 -0.19385692 -0.32737699 -329.63205 0 252900 -329.63205 -329.63205 -0.15248227 -0.039915358 -0.30414017 -0.11339127 -329.63205 0 253000 -329.63205 -329.63205 0.34901495 0.44053683 0.49152724 0.11498079 -329.63205 0 253100 -329.63205 -329.63205 0.23780542 0.23002612 0.46588708 0.017503055 -329.63205 0 253200 -329.63205 -329.63205 -0.09982809 -0.061469051 -0.12064668 -0.11736854 -329.63205 0 253229 -329.63205 -329.63205 -0.021845331 -0.021959805 -0.030329635 -0.013246553 -329.63205 0 Loop time of 0.435445 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631870697 -329.632048427 -329.632048427 Force two-norm initial, final = 0.214651 5.16555e-05 Force max component initial, final = 0.206736 3.76802e-05 Final line search alpha, max atom move = 1 3.76802e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37264 | 0.37264 | 0.37264 | 0.0 | 85.58 Neigh | 0.0084031 | 0.0084031 | 0.0084031 | 0.0 | 1.93 Comm | 0.012921 | 0.012921 | 0.012921 | 0.0 | 2.97 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.04084 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 253229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253229 -329.63203 -329.63203 -1.2277131 0.77960729 -1.0493536 -3.413393 -329.63203 0 253300 -329.63204 -329.63204 1.1155707 0.11926081 2.5369627 0.69048859 -329.63204 0 253400 -329.63204 -329.63204 0.62078518 -0.110753 0.64281387 1.3302947 -329.63204 0 253500 -329.63204 -329.63204 0.086987386 -0.099936844 0.28906333 0.071835678 -329.63204 0 253600 -329.63204 -329.63204 0.0020276616 -0.031569822 0.025180133 0.012472674 -329.63204 0 253700 -329.63204 -329.63204 -0.066583902 -0.048934983 -0.055481521 -0.095335204 -329.63204 0 253768 -329.63204 -329.63204 -0.0051785499 -0.009844163 -0.02396666 0.018275174 -329.63204 0 Loop time of 0.375457 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63202798 -329.632041454 -329.632041454 Force two-norm initial, final = 0.0160342 3.9475e-05 Force max component initial, final = 0.00562656 2.97747e-05 Final line search alpha, max atom move = 1 2.97747e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32673 | 0.32673 | 0.32673 | 0.0 | 87.02 Neigh | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.45 Comm | 0.010838 | 0.010838 | 0.010838 | 0.0 | 2.89 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.03568 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 253768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253768 -329.64365 -329.64365 -61.28172 -10.541481 -0.30488772 -172.99879 -329.64365 0 253800 -329.64383 -329.64383 4.1354293 -6.8405993 9.7280691 9.5188181 -329.64383 0 253900 -329.64383 -329.64383 0.27678734 0.10841204 0.35454906 0.36740092 -329.64383 0 254000 -329.64383 -329.64383 -0.060217123 -0.45199309 0.0737107 0.19763102 -329.64383 0 254100 -329.64383 -329.64383 0.027533867 0.046308413 0.06208469 -0.025791502 -329.64383 0 254200 -329.64383 -329.64383 -0.012320093 -0.014311059 -0.024072591 0.0014233715 -329.64383 0 254300 -329.64383 -329.64383 -0.0031343245 -0.0023004243 -0.0021924942 -0.004910055 -329.64383 0 254400 -329.64383 -329.64383 -0.003252935 -0.00012965174 -0.00082091634 -0.0088082368 -329.64383 0 254500 -329.64383 -329.64383 -0.00018694645 -0.00058695788 0.00053782112 -0.0005117026 -329.64383 0 254600 -329.64383 -329.64383 -7.9467464e-06 -0.00029953418 -0.00021668887 0.00049238282 -329.64383 0 254700 -329.64383 -329.64383 6.8589049e-05 7.7610482e-05 7.9670788e-05 4.8485876e-05 -329.64383 0 254800 -329.64383 -329.64383 -1.3242052e-06 3.3728759e-06 -3.7987543e-06 -3.5467372e-06 -329.64383 0 254900 -329.64383 -329.64383 1.3247579e-08 3.8643062e-09 1.0289144e-08 2.5589285e-08 -329.64383 0 254912 -329.64383 -329.64383 3.0977534e-09 3.0994331e-08 -4.1312662e-08 1.9611591e-08 -329.64383 0 Loop time of 0.845882 on 1 procs for 1144 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 = -329.643647681 -329.643833724 -329.643833724 Force two-norm initial, final = 0.222749 7.20803e-11 Force max component initial, final = 0.214923 5.13207e-11 Final line search alpha, max atom move = 1 5.13207e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72802 | 0.72802 | 0.72802 | 0.0 | 86.07 Neigh | 0.010505 | 0.010505 | 0.010505 | 0.0 | 1.24 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 3.01 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.03 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.12 Other | | 0.08063 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 254912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254912 -329.66634 -329.66634 -105.57629 6.4152509 -0.43879683 -322.70532 -329.66634 0 255000 -329.66698 -329.66698 -3.134059 -4.7251008 -9.1234776 4.4464013 -329.66698 0 255100 -329.66699 -329.66699 -0.12041269 -1.3574884 -1.0451281 2.0413784 -329.66699 0 255200 -329.66699 -329.66699 0.64676677 0.23193767 0.32016504 1.3881976 -329.66699 0 255300 -329.66699 -329.66699 -0.02141204 0.015260864 -0.024770087 -0.054726897 -329.66699 0 255400 -329.66699 -329.66699 0.00070101102 0.0031366347 0.003996198 -0.0050297997 -329.66699 0 255423 -329.66699 -329.66699 -0.030122177 -0.011555149 -0.046291971 -0.032519412 -329.66699 0 Loop time of 0.395668 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.666339268 -329.666988232 -329.666988232 Force two-norm initial, final = 0.41439 7.20164e-05 Force max component initial, final = 0.400886 5.75006e-05 Final line search alpha, max atom move = 1 5.75006e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32773 | 0.32773 | 0.32773 | 0.0 | 82.83 Neigh | 0.018773 | 0.018773 | 0.018773 | 0.0 | 4.74 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 3.11 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.12 Other | | 0.03627 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 255423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255423 -329.69946 -329.69946 -142.38021 38.564862 -3.0100765 -462.69542 -329.69946 0 255500 -329.7008 -329.7008 6.3305896 -4.7039536 4.6697663 19.025956 -329.7008 0 255600 -329.70083 -329.70083 5.6519657 3.812505 5.145355 7.998037 -329.70083 0 255700 -329.70083 -329.70083 0.37327368 0.26729649 1.0467017 -0.19417719 -329.70083 0 255800 -329.70083 -329.70083 -0.12570215 -0.073867674 -0.27877263 -0.024466162 -329.70083 0 255900 -329.70083 -329.70083 -0.0067026886 0.058109372 -0.009641053 -0.068576385 -329.70083 0 256000 -329.70083 -329.70083 -0.028297124 -0.039774545 -0.021406091 -0.023710736 -329.70083 0 256071 -329.70083 -329.70083 -0.00096539304 -0.0040580016 0.011168987 -0.010007164 -329.70083 0 Loop time of 0.559912 on 1 procs for 648 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 = -329.699460148 -329.700827502 -329.700827502 Force two-norm initial, final = 0.595866 2.08346e-05 Force max component initial, final = 0.574734 1.38716e-05 Final line search alpha, max atom move = 1 1.38716e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44025 | 0.44025 | 0.44025 | 0.0 | 78.63 Neigh | 0.050856 | 0.050856 | 0.050856 | 0.0 | 9.08 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 3.23 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.11 Other | | 0.05001 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256071 -329.74256 -329.74256 -185.1102 57.512571 -9.831576 -603.01159 -329.74256 0 256100 -329.74483 -329.74483 -11.985672 -14.596289 -8.9486094 -12.412117 -329.74483 0 256200 -329.74493 -329.74493 0.2447823 0.19116618 -0.076458484 0.61963919 -329.74493 0 256300 -329.74493 -329.74493 -0.56826405 -0.40162232 -0.54133287 -0.76183695 -329.74493 0 256400 -329.74493 -329.74493 0.12055545 0.062311531 0.048555298 0.25079952 -329.74493 0 256500 -329.74493 -329.74493 -0.0086772797 0.036241806 -0.18382169 0.12154804 -329.74493 0 256600 -329.74493 -329.74493 3.3577824e-05 -0.0017849102 -0.0019987874 0.0038844311 -329.74493 0 256700 -329.74493 -329.74493 -6.1229693e-06 -2.1226511e-05 -7.2327562e-06 1.0090359e-05 -329.74493 0 256800 -329.74493 -329.74493 -5.2822736e-07 -3.7813793e-07 -1.1526863e-06 -5.3857891e-08 -329.74493 0 256900 -329.74493 -329.74493 -1.0596744e-08 -1.9630306e-08 -3.1353525e-08 1.9193598e-08 -329.74493 0 256916 -329.74493 -329.74493 -7.6438142e-09 -6.0129841e-09 -1.2588937e-08 -4.3295216e-09 -329.74493 0 Loop time of 0.637166 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 = -329.742560329 -329.74493478 -329.74493478 Force two-norm initial, final = 0.777199 1.84331e-11 Force max component initial, final = 0.748926 1.56326e-11 Final line search alpha, max atom move = 1 1.56326e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53476 | 0.53476 | 0.53476 | 0.0 | 83.93 Neigh | 0.022871 | 0.022871 | 0.022871 | 0.0 | 3.59 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 3.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.05905 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256916 -329.79573 -329.79573 -240.94319 50.502085 -24.03745 -749.29421 -329.79573 0 257000 -329.79941 -329.79941 -0.54052588 2.1271466 -0.81050371 -2.9382205 -329.79941 0 257100 -329.79945 -329.79945 -1.6221222 1.7423649 -3.2685456 -3.3401859 -329.79945 0 257200 -329.79945 -329.79945 0.62584525 -0.21762201 1.1237973 0.97136049 -329.79945 0 257300 -329.79945 -329.79945 0.044251073 0.47956561 -0.062544649 -0.28426774 -329.79945 0 257400 -329.79945 -329.79945 -0.011246541 -0.018434176 -0.013202269 -0.0021031786 -329.79945 0 257500 -329.79945 -329.79945 0.00052749056 0.00074143426 -0.0017291297 0.0025701671 -329.79945 0 257600 -329.79945 -329.79945 9.8669711e-05 7.4171109e-06 9.9954113e-05 0.00018863791 -329.79945 0 257644 -329.79945 -329.79945 -1.3058827e-07 -7.377263e-05 1.2291225e-05 6.1089641e-05 -329.79945 0 Loop time of 0.554363 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795725943 -329.799448697 -329.799448697 Force two-norm initial, final = 0.963483 1.20263e-07 Force max component initial, final = 0.930444 9.15763e-08 Final line search alpha, max atom move = 1 9.15763e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45911 | 0.45911 | 0.45911 | 0.0 | 82.82 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 4.68 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 3.12 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.05121 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257644 -329.85953 -329.85953 -299.18542 30.126227 -38.272711 -889.40976 -329.85953 0 257700 -329.86475 -329.86475 21.982446 40.358904 -0.74801372 26.336448 -329.86475 0 257800 -329.86491 -329.86491 -10.568124 0.57095597 -23.745196 -8.5301308 -329.86491 0 257900 -329.86492 -329.86492 -1.3429709 0.83558492 -3.5190413 -1.3454563 -329.86492 0 258000 -329.86492 -329.86492 -4.2747433 -3.8507574 -8.3741297 -0.59934288 -329.86492 0 258100 -329.86493 -329.86493 -0.30731305 0.70744616 -0.11129955 -1.5180858 -329.86493 0 258200 -329.86493 -329.86493 0.21236353 -0.016477707 0.37435292 0.27921536 -329.86493 0 258300 -329.86493 -329.86493 0.019224292 0.0091254922 0.031769753 0.01677763 -329.86493 0 258400 -329.86493 -329.86493 8.4978535e-07 9.4881998e-06 -1.389568e-05 6.9568364e-06 -329.86493 0 258500 -329.86493 -329.86493 -7.232877e-08 -2.8391812e-08 -3.5744047e-08 -1.5285045e-07 -329.86493 0 258576 -329.86493 -329.86493 -1.1166732e-08 -1.3113895e-08 -6.8295025e-09 -1.3556798e-08 -329.86493 0 Loop time of 0.734227 on 1 procs for 932 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 = -329.859527183 -329.864925794 -329.864925794 Force two-norm initial, final = 1.14201 2.82308e-11 Force max component initial, final = 1.10419 1.68325e-11 Final line search alpha, max atom move = 1 1.68325e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58828 | 0.58828 | 0.58828 | 0.0 | 80.12 Neigh | 0.055631 | 0.055631 | 0.055631 | 0.0 | 7.58 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 3.28 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.11 Other | | 0.06523 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 143 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258576 -329.93441 -329.93441 -346.1705 13.132814 -45.999479 -1005.6448 -329.93441 0 258600 -329.94095 -329.94095 -33.087293 -0.6833749 -35.367193 -63.211311 -329.94095 0 258700 -329.94155 -329.94155 -8.5982097 -4.5625596 -15.534804 -5.697265 -329.94155 0 258800 -329.94156 -329.94156 0.91983775 1.8648058 1.3580992 -0.46339177 -329.94156 0 258900 -329.94156 -329.94156 0.46593566 0.5343777 -0.13112369 0.99455299 -329.94156 0 259000 -329.94156 -329.94156 -0.082221704 0.037798125 -0.27191005 -0.01255319 -329.94156 0 259100 -329.94156 -329.94156 -0.047386277 -8.2026838e-05 0.05543506 -0.19751186 -329.94156 0 259200 -329.94156 -329.94156 0.081532823 0.058774687 0.12406305 0.061760736 -329.94156 0 259259 -329.94156 -329.94156 -0.0024216058 -0.017573997 -0.011520263 0.021829443 -329.94156 0 Loop time of 0.538427 on 1 procs for 683 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 = -329.934411773 -329.94155913 -329.94155913 Force two-norm initial, final = 1.29129 4.15094e-05 Force max component initial, final = 1.24813 2.7097e-05 Final line search alpha, max atom move = 1 2.7097e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43708 | 0.43708 | 0.43708 | 0.0 | 81.18 Neigh | 0.033555 | 0.033555 | 0.033555 | 0.0 | 6.23 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 3.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.04939 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 91 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 : 259259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259259 -330.01929 -330.01929 -376.92753 2.1096754 -48.477677 -1084.4146 -330.01929 0 259300 -330.0276 -330.0276 -8.5876495 -13.044095 -10.069211 -2.6496424 -330.0276 0 259400 -330.0279 -330.0279 2.5011664 -1.5273089 2.7330772 6.2977309 -330.0279 0 259500 -330.02791 -330.02791 3.5453671 5.1734782 2.8459711 2.6166522 -330.02791 0 259600 -330.02791 -330.02791 0.94012823 1.3167684 0.13483568 1.3687807 -330.02791 0 259700 -330.02791 -330.02791 0.029135601 0.02618583 -0.035790155 0.097011127 -330.02791 0 259800 -330.02791 -330.02791 -0.00027438647 -0.0013377682 0.0036258253 -0.0031112166 -330.02791 0 259808 -330.02791 -330.02791 -0.00035112395 -0.006546492 -0.0028079286 0.0083010487 -330.02791 0 Loop time of 0.427863 on 1 procs for 549 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 = -330.019288544 -330.027907261 -330.027907261 Force two-norm initial, final = 1.39348 1.36194e-05 Force max component initial, final = 1.34545 1.03011e-05 Final line search alpha, max atom move = 1 1.03011e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33584 | 0.33584 | 0.33584 | 0.0 | 78.49 Neigh | 0.039787 | 0.039787 | 0.039787 | 0.0 | 9.30 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.11 Other | | 0.03711 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259808 -330.11087 -330.11087 -384.1851 -5.4499455 -36.564931 -1110.5404 -330.11087 0 259900 -330.12035 -330.12035 4.5793093 3.37379 6.9684937 3.3956443 -330.12035 0 260000 -330.12044 -330.12044 -0.43068573 -0.41624919 -0.53314946 -0.34265853 -330.12044 0 260100 -330.12044 -330.12044 -0.43314375 0.35253871 -0.77854192 -0.87342803 -330.12044 0 260200 -330.12044 -330.12044 0.39158131 0.2791303 0.19330647 0.70230716 -330.12044 0 260300 -330.12044 -330.12044 -0.0016629204 -0.0055584641 0.013382439 -0.012812736 -330.12044 0 260333 -330.12044 -330.12044 0.007988047 -0.00067888699 -0.0098014771 0.034444505 -330.12044 0 Loop time of 0.404048 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.110865933 -330.120439467 -330.120439467 Force two-norm initial, final = 1.42908 4.95958e-05 Force max component initial, final = 1.37739 4.27306e-05 Final line search alpha, max atom move = 1 4.27306e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31963 | 0.31963 | 0.31963 | 0.0 | 79.11 Neigh | 0.035198 | 0.035198 | 0.035198 | 0.0 | 8.71 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 3.28 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03537 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260333 -330.20402 -330.20402 -387.07246 -39.845773 -28.35718 -1093.0144 -330.20402 0 260400 -330.21375 -330.21375 18.35143 14.643634 -4.7513644 45.162019 -330.21375 0 260500 -330.21394 -330.21394 0.030372549 0.031136982 -0.17699104 0.2369717 -330.21394 0 260600 -330.21394 -330.21394 0.00285146 -0.071832389 0.49534302 -0.41495625 -330.21394 0 260700 -330.21394 -330.21394 -0.96073946 -2.0704345 -0.70333106 -0.10845279 -330.21394 0 260753 -330.21394 -330.21394 0.023238361 0.007721396 0.023580421 0.038413267 -330.21394 0 Loop time of 0.355879 on 1 procs for 420 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 = -330.204018979 -330.213941255 -330.213941255 Force two-norm initial, final = 1.40935 7.17479e-05 Force max component initial, final = 1.35521 4.76393e-05 Final line search alpha, max atom move = 1 4.76393e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27296 | 0.27296 | 0.27296 | 0.0 | 76.70 Neigh | 0.039441 | 0.039441 | 0.039441 | 0.0 | 11.08 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 3.41 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.11 Other | | 0.03088 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260753 -330.29266 -330.29266 -368.0663 -82.637258 -7.4786809 -1014.083 -330.29266 0 260800 -330.30158 -330.30158 -8.5564862 -5.0536175 -9.4660339 -11.149807 -330.30158 0 260900 -330.30192 -330.30192 -2.318779 -6.7830341 4.0454781 -4.2187811 -330.30192 0 261000 -330.30192 -330.30192 -0.053183954 -0.11211065 -0.0099181237 -0.037523087 -330.30192 0 261100 -330.30192 -330.30192 0.034109824 0.057843841 0.016409992 0.028075639 -330.30192 0 261200 -330.30192 -330.30192 0.011959356 0.0076935979 0.019077821 0.0091066481 -330.30192 0 261300 -330.30192 -330.30192 0.023190388 0.030564027 0.0092317909 0.029775347 -330.30192 0 261400 -330.30192 -330.30192 0.00039861568 -0.00068091817 -0.00048585659 0.0023626218 -330.30192 0 261500 -330.30192 -330.30192 3.4695329e-05 5.7854794e-05 1.3474718e-05 3.2756475e-05 -330.30192 0 261600 -330.30192 -330.30192 -9.6852188e-09 -1.3498964e-08 -4.8106325e-09 -1.0746059e-08 -330.30192 0 261644 -330.30192 -330.30192 -2.7312416e-09 -3.6021315e-09 -4.7716037e-10 -4.114433e-09 -330.30192 0 Loop time of 0.686455 on 1 procs for 891 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 = -330.292658789 -330.301920437 -330.301920437 Force two-norm initial, final = 1.31264 7.06041e-12 Force max component initial, final = 1.25693 5.10104e-12 Final line search alpha, max atom move = 1 5.10104e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5658 | 0.5658 | 0.5658 | 0.0 | 82.42 Neigh | 0.034621 | 0.034621 | 0.034621 | 0.0 | 5.04 Comm | 0.021998 | 0.021998 | 0.021998 | 0.0 | 3.20 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.11 Other | | 0.06308 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261644 -330.36924 -330.36924 -317.08167 -121.656 25.825818 -855.41484 -330.36924 0 261700 -330.37642 -330.37642 -31.616381 -15.506512 -43.757711 -35.584921 -330.37642 0 261800 -330.37657 -330.37657 -1.7154854 -1.2447242 -3.3369243 -0.56480757 -330.37657 0 261900 -330.37657 -330.37657 1.1504498 -0.24095543 1.8110943 1.8812106 -330.37657 0 262000 -330.37657 -330.37657 0.092186029 0.40491322 -0.095004694 -0.033350436 -330.37657 0 262100 -330.37657 -330.37657 0.13849091 0.087749383 0.37395452 -0.046231162 -330.37657 0 262200 -330.37657 -330.37657 0.14201884 0.26968535 -0.043481844 0.19985302 -330.37657 0 262300 -330.37657 -330.37657 0.074045835 -0.035846604 0.1339552 0.12402891 -330.37657 0 262400 -330.37657 -330.37657 0.2258333 0.15765148 0.22675149 0.29309694 -330.37657 0 262500 -330.37657 -330.37657 0.015057678 0.012247999 0.017750168 0.015174867 -330.37657 0 262600 -330.37657 -330.37657 0.027503685 0.056480192 -0.0010661113 0.027096974 -330.37657 0 262618 -330.37657 -330.37657 0.0070823021 0.020134 -0.0050159272 0.0061288333 -330.37657 0 Loop time of 0.73852 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369241866 -330.37657027 -330.37657027 Force two-norm initial, final = 1.11628 3.33423e-05 Force max component initial, final = 1.05994 2.49378e-05 Final line search alpha, max atom move = 1 2.49378e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61437 | 0.61437 | 0.61437 | 0.0 | 83.19 Neigh | 0.030208 | 0.030208 | 0.030208 | 0.0 | 4.09 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.07 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.12 Other | | 0.07019 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 262618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262618 -330.42568 -330.42568 -220.15479 -140.65406 68.704656 -588.51495 -330.42568 0 262700 -330.42968 -330.42968 -8.3139672 0.96978261 -22.105299 -3.8063851 -330.42968 0 262800 -330.42973 -330.42973 -0.29559062 -0.10720432 -0.84220524 0.062637713 -330.42973 0 262900 -330.42973 -330.42973 -0.45221383 -0.52345678 -0.62813735 -0.20504737 -330.42973 0 263000 -330.42973 -330.42973 -0.55396271 -0.38240084 -0.4302459 -0.8492414 -330.42973 0 263100 -330.42973 -330.42973 0.021098408 0.024131842 0.033604807 0.005558575 -330.42973 0 263114 -330.42973 -330.42973 0.0079701063 0.0058382709 0.0035026537 0.014569394 -330.42973 0 Loop time of 0.409158 on 1 procs for 496 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.425675767 -330.429733779 -330.429733779 Force two-norm initial, final = 0.78653 2.25338e-05 Force max component initial, final = 0.729035 1.80517e-05 Final line search alpha, max atom move = 1 1.80517e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31723 | 0.31723 | 0.31723 | 0.0 | 77.53 Neigh | 0.041832 | 0.041832 | 0.041832 | 0.0 | 10.22 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 3.50 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.03524 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263114 -330.456 -330.456 -84.46195 -132.50743 116.07359 -236.95201 -330.456 0 263200 -330.45684 -330.45684 24.440545 12.06684 29.65078 31.604014 -330.45684 0 263300 -330.45685 -330.45685 1.8075294 5.2598933 0.10914919 0.053545645 -330.45685 0 263400 -330.45686 -330.45686 1.8541053 2.0150665 4.1144146 -0.56716503 -330.45686 0 263500 -330.45686 -330.45686 -0.19126746 -0.78880651 -0.11747045 0.33247456 -330.45686 0 263600 -330.45686 -330.45686 0.47717517 -0.0012528459 0.41674006 1.0160383 -330.45686 0 263700 -330.45686 -330.45686 0.016423435 0.023416091 0.0070226433 0.01883157 -330.45686 0 263800 -330.45686 -330.45686 0.00021014476 0.00011468127 8.3576308e-05 0.0004321767 -330.45686 0 263900 -330.45686 -330.45686 1.5191379e-07 1.6376738e-07 1.506545e-07 1.4131949e-07 -330.45686 0 263989 -330.45686 -330.45686 -4.834566e-10 1.1842555e-09 -1.9462961e-09 -6.883292e-10 -330.45686 0 Loop time of 0.666444 on 1 procs for 875 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 = -330.456001747 -330.456861939 -330.456861939 Force two-norm initial, final = 0.378827 6.54137e-12 Force max component initial, final = 0.293468 2.40983e-12 Final line search alpha, max atom move = 1 2.40983e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55049 | 0.55049 | 0.55049 | 0.0 | 82.60 Neigh | 0.032199 | 0.032199 | 0.032199 | 0.0 | 4.83 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.11 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.19 Other | | 0.06164 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 88 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 : 263989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263989 -330.45858 -330.45858 60.077178 -128.16568 174.69966 133.69756 -330.45858 0 264000 -330.45882 -330.45882 59.941796 19.975523 102.17471 57.675155 -330.45882 0 264100 -330.45886 -330.45886 -0.73614183 -1.4000903 -0.91909276 0.11075756 -330.45886 0 264200 -330.45886 -330.45886 0.53616042 0.77147332 -0.19044845 1.0274564 -330.45886 0 264300 -330.45886 -330.45886 0.30962398 -0.20915191 0.15311464 0.9849092 -330.45886 0 264400 -330.45886 -330.45886 0.094522607 0.19081642 0.12410995 -0.031358554 -330.45886 0 264500 -330.45886 -330.45886 0.07010776 0.026674474 0.073156257 0.11049255 -330.45886 0 264571 -330.45886 -330.45886 -0.011563051 -0.033286784 0.020857608 -0.022259977 -330.45886 0 Loop time of 0.432016 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 = -330.458575413 -330.45885956 -330.45885956 Force two-norm initial, final = 0.321037 7.03694e-05 Force max component initial, final = 0.216349 4.12339e-05 Final line search alpha, max atom move = 1 4.12339e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36196 | 0.36196 | 0.36196 | 0.0 | 83.78 Neigh | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.79 Comm | 0.012997 | 0.012997 | 0.012997 | 0.0 | 3.01 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.11 Other | | 0.04013 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 264571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264571 -330.43717 -330.43717 165.81231 -144.66888 220.47109 421.63472 -330.43717 0 264600 -330.43864 -330.43864 -13.113203 -17.45693 -8.56053 -13.322149 -330.43864 0 264700 -330.43872 -330.43872 -3.5256701 -10.250652 -1.6936211 1.3672625 -330.43872 0 264800 -330.43873 -330.43873 -0.12958288 -0.38062405 -0.032801206 0.024676606 -330.43873 0 264900 -330.43873 -330.43873 0.18064826 0.24761498 0.16955297 0.12477683 -330.43873 0 265000 -330.43873 -330.43873 -0.0047206229 -0.0027965293 -0.01121785 -0.00014748923 -330.43873 0 265100 -330.43873 -330.43873 0.0008305447 -0.00096252436 0.0062416449 -0.0027874865 -330.43873 0 265200 -330.43873 -330.43873 6.449357e-05 0.00010235028 -0.00023131449 0.00032244492 -330.43873 0 265300 -330.43873 -330.43873 -1.0602904e-07 -1.2458133e-06 9.5824861e-07 -3.0522442e-08 -330.43873 0 265400 -330.43873 -330.43873 -7.2442701e-08 -1.9403075e-08 -7.4288437e-08 -1.2363659e-07 -330.43873 0 265417 -330.43873 -330.43873 1.6378562e-09 -6.2971078e-09 4.8148229e-09 6.3958536e-09 -330.43873 0 Loop time of 0.658241 on 1 procs for 846 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 = -330.437169736 -330.438725271 -330.438725271 Force two-norm initial, final = 0.63553 1.51496e-11 Force max component initial, final = 0.522179 7.92011e-12 Final line search alpha, max atom move = 1 7.92011e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5573 | 0.5573 | 0.5573 | 0.0 | 84.67 Neigh | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.55 Comm | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.15 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.13 Other | | 0.06244 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265417 -330.39754 -330.39754 181.46575 43.651994 2.0665794 498.67867 -330.39754 0 265500 -330.39958 -330.39958 4.9261052 4.4963495 5.2536476 5.0283186 -330.39958 0 265600 -330.39959 -330.39959 0.075676494 -0.40630156 0.53954102 0.093790025 -330.39959 0 265700 -330.39959 -330.39959 0.66607745 1.281119 0.23710307 0.48001032 -330.39959 0 265800 -330.39959 -330.39959 -0.018476118 -0.074871823 0.058065821 -0.038622353 -330.39959 0 265812 -330.39959 -330.39959 0.025833682 0.033498555 0.014224839 0.029777653 -330.39959 0 Loop time of 0.343137 on 1 procs for 395 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 = -330.397535748 -330.399587218 -330.399587218 Force two-norm initial, final = 0.647677 6.60227e-05 Force max component initial, final = 0.617664 4.1498e-05 Final line search alpha, max atom move = 1 4.1498e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27406 | 0.27406 | 0.27406 | 0.0 | 79.87 Neigh | 0.024325 | 0.024325 | 0.024325 | 0.0 | 7.09 Comm | 0.010787 | 0.010787 | 0.010787 | 0.0 | 3.14 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.11 Other | | 0.03351 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 265812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265812 -330.3542 -330.3542 237.80122 -149.80474 211.99992 651.20848 -330.3542 0 265900 -330.35743 -330.35743 -3.0331699 -0.88404891 -4.4302272 -3.7852335 -330.35743 0 266000 -330.35746 -330.35746 -0.32361388 -0.17252096 -0.34500033 -0.45332036 -330.35746 0 266100 -330.35746 -330.35746 -0.38843118 -0.70178299 0.33366462 -0.79717515 -330.35746 0 266200 -330.35746 -330.35746 -0.025089633 -0.035111354 0.0058737671 -0.046031311 -330.35746 0 266300 -330.35746 -330.35746 -0.071626707 0.063551333 -0.25321631 -0.025215146 -330.35746 0 266400 -330.35746 -330.35746 -0.024215282 -0.043837237 0.0222558 -0.05106441 -330.35746 0 266500 -330.35746 -330.35746 -0.1212704 -0.20469525 0.0058557411 -0.16497168 -330.35746 0 266600 -330.35746 -330.35746 -0.0018118027 -0.0022790826 0.0075865923 -0.010742918 -330.35746 0 266700 -330.35746 -330.35746 0.0024712776 0.0021926365 0.002016554 0.0032046424 -330.35746 0 266800 -330.35746 -330.35746 0.00011065578 1.0032559e-05 0.00019903631 0.00012289848 -330.35746 0 266860 -330.35746 -330.35746 -1.0510966e-06 -4.9962948e-06 -3.5385731e-06 5.3815782e-06 -330.35746 0 Loop time of 0.815027 on 1 procs for 1048 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 = -330.354204631 -330.357458841 -330.357458841 Force two-norm initial, final = 0.900741 1.75766e-08 Force max component initial, final = 0.806685 6.66528e-09 Final line search alpha, max atom move = 1 6.66528e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68644 | 0.68644 | 0.68644 | 0.0 | 84.22 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 3.33 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 3.00 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.12 Other | | 0.07584 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 266860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266860 -330.30478 -330.30478 240.41645 -156.11817 200.15921 677.20831 -330.30478 0 266900 -330.30812 -330.30812 -44.30159 -53.013528 -35.939677 -43.951564 -330.30812 0 267000 -330.30821 -330.30821 -2.6124503 -4.6061872 -4.8237608 1.592597 -330.30821 0 267100 -330.30821 -330.30821 0.18895439 1.9090659 -0.70684728 -0.6353554 -330.30821 0 267200 -330.30821 -330.30821 -0.0035466025 0.6164529 0.49687437 -1.1239671 -330.30821 0 267300 -330.30821 -330.30821 0.12534142 0.10306509 0.18043623 0.092522951 -330.30821 0 267400 -330.30821 -330.30821 -5.5063599e-05 -0.00014546662 0.00023272015 -0.00025244433 -330.30821 0 267437 -330.30821 -330.30821 0.00023765185 0.00060626137 0.00011884027 -1.2146099e-05 -330.30821 0 Loop time of 0.449714 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.304780696 -330.30820743 -330.30820743 Force two-norm initial, final = 0.929473 8.01706e-07 Force max component initial, final = 0.839016 7.51451e-07 Final line search alpha, max atom move = 1 7.51451e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36941 | 0.36941 | 0.36941 | 0.0 | 82.14 Neigh | 0.025179 | 0.025179 | 0.025179 | 0.0 | 5.60 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 3.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.04042 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267437 -330.25459 -330.25459 226.11583 -142.9974 176.98747 644.35741 -330.25459 0 267500 -330.25759 -330.25759 1.7019418 -3.2025805 -0.81143903 9.1198449 -330.25759 0 267600 -330.25763 -330.25763 5.4512466 8.6971308 5.1977431 2.4588659 -330.25763 0 267700 -330.25763 -330.25763 -0.081244984 0.65497713 -0.2197712 -0.67894088 -330.25763 0 267800 -330.25763 -330.25763 0.039083135 0.28808378 0.0015085663 -0.17234294 -330.25763 0 267900 -330.25763 -330.25763 -0.017211606 -0.17798951 0.0022862176 0.12406848 -330.25763 0 268000 -330.25763 -330.25763 -0.0017087331 0.011241567 0.0022976709 -0.018665437 -330.25763 0 268100 -330.25763 -330.25763 6.6864692e-05 -0.0010716038 0.00040750694 0.00086469091 -330.25763 0 268200 -330.25763 -330.25763 4.8374459e-07 8.5086434e-06 3.1922471e-05 -3.8979881e-05 -330.25763 0 268300 -330.25763 -330.25763 -3.8930885e-09 1.3353575e-08 -7.6683209e-09 -1.736452e-08 -330.25763 0 268308 -330.25763 -330.25763 -6.8219517e-10 -8.8303677e-10 -1.1311966e-09 -3.2352176e-11 -330.25763 0 Loop time of 0.66854 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254588285 -330.257629042 -330.257629042 Force two-norm initial, final = 0.878443 3.19022e-12 Force max component initial, final = 0.798442 1.40179e-12 Final line search alpha, max atom move = 1 1.40179e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5617 | 0.5617 | 0.5617 | 0.0 | 84.02 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 3.54 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 3.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.12 Other | | 0.06196 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268308 -330.20801 -330.20801 206.18372 -105.98713 151.91327 572.625 -330.20801 0 268400 -330.21034 -330.21034 -0.35256459 0.68514099 -0.36314339 -1.3796914 -330.21034 0 268500 -330.21034 -330.21034 -0.9153368 -0.91527552 -0.87745278 -0.9532821 -330.21034 0 268600 -330.21034 -330.21034 0.32198881 0.2378958 0.28715466 0.44091596 -330.21034 0 268700 -330.21034 -330.21034 -0.20054016 -0.13905678 -0.45825805 -0.004305649 -330.21034 0 268800 -330.21034 -330.21034 0.0042967237 -0.0085329866 0.010639118 0.01078404 -330.21034 0 268900 -330.21034 -330.21034 -0.0067498025 -0.041781689 -0.014904038 0.03643632 -330.21034 0 269000 -330.21034 -330.21034 -0.00024024177 -0.00023210961 -0.00021503502 -0.00027358069 -330.21034 0 269100 -330.21034 -330.21034 8.266474e-07 1.9262541e-06 1.554424e-06 -1.0007358e-06 -330.21034 0 269117 -330.21034 -330.21034 -5.5596488e-09 5.2652773e-08 -4.4160153e-08 -2.5171566e-08 -330.21034 0 Loop time of 0.600938 on 1 procs for 809 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 = -330.208005958 -330.210342636 -330.210342636 Force two-norm initial, final = 0.773825 2.38432e-10 Force max component initial, final = 0.709665 7.42254e-11 Final line search alpha, max atom move = 1 7.42254e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50734 | 0.50734 | 0.50734 | 0.0 | 84.43 Neigh | 0.020054 | 0.020054 | 0.020054 | 0.0 | 3.34 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 3.01 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.05458 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269117 -330.1683 -330.1683 178.8525 -58.908283 122.27455 473.19124 -330.1683 0 269200 -330.16989 -330.16989 0.41205294 -0.11342472 -0.0023718558 1.3519554 -330.16989 0 269300 -330.1699 -330.1699 1.6511821 4.0327869 -0.066402126 0.98716136 -330.1699 0 269400 -330.1699 -330.1699 0.2307035 0.6652607 -0.068035039 0.094884847 -330.1699 0 269500 -330.1699 -330.1699 -0.0046588209 -0.04072305 0.033331081 -0.0065844929 -330.1699 0 269600 -330.1699 -330.1699 0.0009208689 -0.0015435601 -0.00066001546 0.0049661823 -330.1699 0 269700 -330.1699 -330.1699 0.001079016 0.0016199527 0.00024179004 0.0013753051 -330.1699 0 269800 -330.1699 -330.1699 3.2051784e-05 -0.00011701926 0.00038966514 -0.00017649052 -330.1699 0 269900 -330.1699 -330.1699 1.7205287e-06 7.196151e-07 5.0637257e-07 3.9355983e-06 -330.1699 0 269942 -330.1699 -330.1699 2.3294442e-08 4.344966e-08 -3.3137512e-09 2.9747418e-08 -330.1699 0 Loop time of 0.651728 on 1 procs for 825 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.168301636 -330.169901598 -330.169901598 Force two-norm initial, final = 0.633299 1.12983e-10 Force max component initial, final = 0.586515 5.3868e-11 Final line search alpha, max atom move = 1 5.3868e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54716 | 0.54716 | 0.54716 | 0.0 | 83.96 Neigh | 0.023524 | 0.023524 | 0.023524 | 0.0 | 3.61 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.99 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.06061 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 269942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269942 -330.13784 -330.13784 140.38303 -18.706908 87.434449 352.42154 -330.13784 0 270000 -330.13872 -330.13872 5.9176115 1.1884289 4.1371874 12.427218 -330.13872 0 270100 -330.13874 -330.13874 0.0086084395 0.070581272 0.039073686 -0.083829639 -330.13874 0 270200 -330.13874 -330.13874 1.4481858 1.3340458 1.8127222 1.1977894 -330.13874 0 270300 -330.13874 -330.13874 -0.056044867 -0.085415841 -0.0075506863 -0.075168073 -330.13874 0 270400 -330.13874 -330.13874 0.00049786549 0.00016890164 0.00074405089 0.00058064393 -330.13874 0 270500 -330.13874 -330.13874 1.0122933e-05 4.1832626e-05 1.2954537e-05 -2.4418363e-05 -330.13874 0 270600 -330.13874 -330.13874 1.89064e-06 3.6298226e-07 8.4887436e-07 4.4600633e-06 -330.13874 0 270651 -330.13874 -330.13874 -1.448389e-08 -1.104588e-08 -4.0639824e-08 8.2340335e-09 -330.13874 0 Loop time of 0.537771 on 1 procs for 709 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 = -330.13784052 -330.138738084 -330.138738084 Force two-norm initial, final = 0.46813 8.6813e-11 Force max component initial, final = 0.436882 5.03848e-11 Final line search alpha, max atom move = 1 5.03848e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44882 | 0.44882 | 0.44882 | 0.0 | 83.46 Neigh | 0.022199 | 0.022199 | 0.022199 | 0.0 | 4.13 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 3.07 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04945 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270651 -330.11797 -330.11797 91.553638 5.5857809 51.19421 217.88092 -330.11797 0 270700 -330.1183 -330.1183 4.678264 -3.1471232 5.1943424 11.987573 -330.1183 0 270800 -330.11832 -330.11832 -0.24300384 -1.6205342 -0.45514624 1.3466689 -330.11832 0 270900 -330.11832 -330.11832 1.2791689 2.3978494 1.4230561 0.016601329 -330.11832 0 271000 -330.11832 -330.11832 0.10665621 0.11371379 0.17773093 0.028523903 -330.11832 0 271026 -330.11832 -330.11832 -0.0014132275 -0.0025023785 0.024873665 -0.026610969 -330.11832 0 Loop time of 0.329495 on 1 procs for 375 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 = -330.117966126 -330.118318838 -330.118318838 Force two-norm initial, final = 0.288506 4.60945e-05 Force max component initial, final = 0.270128 3.29919e-05 Final line search alpha, max atom move = 1 3.29919e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2611 | 0.2611 | 0.2611 | 0.0 | 79.24 Neigh | 0.027555 | 0.027555 | 0.027555 | 0.0 | 8.36 Comm | 0.010878 | 0.010878 | 0.010878 | 0.0 | 3.30 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.12 Other | | 0.02951 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 271026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271026 -330.1094 -330.1094 31.368867 4.533701 15.158127 74.414774 -330.1094 0 271100 -330.10945 -330.10945 0.27396298 0.66540748 1.2538383 -1.0973569 -330.10945 0 271200 -330.10945 -330.10945 0.1478614 0.096044069 0.24604701 0.10149311 -330.10945 0 271300 -330.10945 -330.10945 0.010386345 0.030161413 0.0028404618 -0.0018428392 -330.10945 0 271400 -330.10945 -330.10945 -3.2146794e-05 0.00066476928 -0.0025898171 0.0018286074 -330.10945 0 271500 -330.10945 -330.10945 -3.6516887e-05 -5.4969365e-05 -4.6411036e-05 -8.1702603e-06 -330.10945 0 271600 -330.10945 -330.10945 -8.2669052e-07 5.6145685e-07 -1.337587e-06 -1.7039414e-06 -330.10945 0 271700 -330.10945 -330.10945 3.17941e-09 8.4951616e-10 -1.1941787e-08 2.0630501e-08 -330.10945 0 271718 -330.10945 -330.10945 2.9339324e-08 9.1229429e-09 4.97908e-08 2.910423e-08 -330.10945 0 Loop time of 0.521669 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109395722 -330.109446618 -330.109446618 Force two-norm initial, final = 0.0988913 7.53183e-11 Force max component initial, final = 0.0922663 6.17372e-11 Final line search alpha, max atom move = 1 6.17372e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45177 | 0.45177 | 0.45177 | 0.0 | 86.60 Neigh | 0.0045385 | 0.0045385 | 0.0045385 | 0.0 | 0.87 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 2.89 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.0495 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 271718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271718 -330.11234 -330.11234 -35.088926 -12.58632 -20.845206 -71.835253 -330.11234 0 271800 -330.11239 -330.11239 -0.55944385 -2.1617829 1.9106994 -1.427248 -330.11239 0 271900 -330.11239 -330.11239 0.55658574 1.100487 0.32460391 0.2446663 -330.11239 0 272000 -330.11239 -330.11239 0.83693092 0.74575848 0.40829161 1.3567427 -330.11239 0 272100 -330.11239 -330.11239 -0.043516567 0.09952617 -0.19603302 -0.034042846 -330.11239 0 272200 -330.11239 -330.11239 -0.004696113 0.0032063372 -0.009467024 -0.0078276522 -330.11239 0 272300 -330.11239 -330.11239 -9.4009771e-05 -6.0585252e-05 -0.00016672381 -5.4720251e-05 -330.11239 0 272400 -330.11239 -330.11239 -1.740644e-06 -7.5986126e-06 -1.9905849e-06 4.3672655e-06 -330.11239 0 272463 -330.11239 -330.11239 2.1771932e-06 2.8623736e-06 2.4898205e-06 1.1793854e-06 -330.11239 0 Loop time of 0.547074 on 1 procs for 745 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112336432 -330.11238807 -330.11238807 Force two-norm initial, final = 0.098743 5.02829e-09 Force max component initial, final = 0.0890703 3.54905e-09 Final line search alpha, max atom move = 1 3.54905e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47355 | 0.47355 | 0.47355 | 0.0 | 86.56 Neigh | 0.0065928 | 0.0065928 | 0.0065928 | 0.0 | 1.21 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.86 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05048 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 272463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272463 -330.12661 -330.12661 -93.961848 -15.025965 -55.68741 -211.17217 -330.12661 0 272500 -330.12695 -330.12695 -5.7909987 -17.696439 0.12868959 0.19475331 -330.12695 0 272600 -330.12696 -330.12696 0.51265751 0.72085219 0.1246913 0.69242903 -330.12696 0 272700 -330.12696 -330.12696 -0.029331193 -0.023091256 -0.033614592 -0.031287732 -330.12696 0 272800 -330.12696 -330.12696 -0.00030737588 -0.0011575544 -0.00057513384 0.00081056062 -330.12696 0 272900 -330.12696 -330.12696 -3.2819149e-05 -3.5910119e-05 1.4669368e-05 -7.7216695e-05 -330.12696 0 272937 -330.12696 -330.12696 -6.4861809e-05 -6.6521494e-05 -6.3322802e-05 -6.4741132e-05 -330.12696 0 Loop time of 0.362229 on 1 procs for 474 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 = -330.126611236 -330.126962039 -330.126962039 Force two-norm initial, final = 0.282222 1.40489e-07 Force max component initial, final = 0.26183 8.24725e-08 Final line search alpha, max atom move = 1 8.24725e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30333 | 0.30333 | 0.30333 | 0.0 | 83.74 Neigh | 0.013703 | 0.013703 | 0.013703 | 0.0 | 3.78 Comm | 0.010784 | 0.010784 | 0.010784 | 0.0 | 2.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03391 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272937 -330.15162 -330.15162 -141.27348 6.4245904 -88.857063 -341.38798 -330.15162 0 273000 -330.1525 -330.1525 5.2849919 6.8522557 5.0241992 3.978521 -330.1525 0 273100 -330.15252 -330.15252 -0.63740608 -1.4480876 -0.065739478 -0.39839113 -330.15252 0 273200 -330.15252 -330.15252 -0.072226958 0.15053304 -1.1634947 0.79628077 -330.15252 0 273300 -330.15252 -330.15252 0.009605968 0.17183187 -0.075132076 -0.067881893 -330.15252 0 273400 -330.15252 -330.15252 -0.0050404352 0.0033073046 -0.006829948 -0.011598662 -330.15252 0 273441 -330.15252 -330.15252 6.6791896e-05 -4.5723885e-06 -1.0039757e-05 0.00021498783 -330.15252 0 Loop time of 0.408156 on 1 procs for 504 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 = -330.151624494 -330.152519668 -330.152519668 Force two-norm initial, final = 0.454295 5.72305e-07 Force max component initial, final = 0.423248 2.66546e-07 Final line search alpha, max atom move = 1 2.66546e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3323 | 0.3323 | 0.3323 | 0.0 | 81.42 Neigh | 0.026746 | 0.026746 | 0.026746 | 0.0 | 6.55 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 3.12 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.03575 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273441 -330.18626 -330.18626 -177.1058 42.169517 -118.80467 -454.68226 -330.18626 0 273500 -330.18782 -330.18782 7.3111372 4.1518655 -2.9054997 20.687046 -330.18782 0 273600 -330.18787 -330.18787 17.998503 22.085755 21.981716 9.9280374 -330.18787 0 273700 -330.18787 -330.18787 0.28134539 0.60965124 0.088754033 0.14563089 -330.18787 0 273800 -330.18787 -330.18787 -0.0056986167 -0.017836869 0.002192782 -0.0014517635 -330.18787 0 273900 -330.18787 -330.18787 -0.00044674146 -0.0014777667 0.00095614656 -0.00081860427 -330.18787 0 274000 -330.18787 -330.18787 -1.0805978e-05 -1.1249601e-05 -1.0282328e-05 -1.0886005e-05 -330.18787 0 274034 -330.18787 -330.18787 -9.4006525e-06 -7.1465324e-06 -1.2592728e-05 -8.4626974e-06 -330.18787 0 Loop time of 0.497648 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.186259799 -330.187869755 -330.187869755 Force two-norm initial, final = 0.606695 2.36753e-08 Force max component initial, final = 0.563641 1.56085e-08 Final line search alpha, max atom move = 1 1.56085e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38727 | 0.38727 | 0.38727 | 0.0 | 77.82 Neigh | 0.051077 | 0.051077 | 0.051077 | 0.0 | 10.26 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 3.27 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.11 Other | | 0.04238 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274034 -330.22862 -330.22862 -204.93111 82.108111 -145.44485 -551.45658 -330.22862 0 274100 -330.2309 -330.2309 8.2168136 -3.8343704 30.317389 -1.8325776 -330.2309 0 274200 -330.23098 -330.23098 3.9177525 8.5398474 10.276018 -7.0626074 -330.23098 0 274300 -330.231 -330.231 0.56887974 1.3285776 -0.13372889 0.51179049 -330.231 0 274400 -330.231 -330.231 -0.44807345 -2.1544483 0.11401723 0.69621076 -330.231 0 274500 -330.231 -330.231 -0.41838778 -0.45497039 -0.7515117 -0.048681231 -330.231 0 274521 -330.231 -330.231 0.031337067 0.065352295 0.011313656 0.017345248 -330.231 0 Loop time of 0.446886 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.228622896 -330.230998427 -330.230998427 Force two-norm initial, final = 0.739712 0.000111993 Force max component initial, final = 0.683504 8.09747e-05 Final line search alpha, max atom move = 1 8.09747e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33029 | 0.33029 | 0.33029 | 0.0 | 73.91 Neigh | 0.063267 | 0.063267 | 0.063267 | 0.0 | 14.16 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 3.45 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03731 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274521 -330.27577 -330.27577 -225.4606 113.37181 -168.85409 -620.89953 -330.27577 0 274600 -330.27879 -330.27879 9.8321881 1.4413367 21.695483 6.3597451 -330.27879 0 274700 -330.27887 -330.27887 -1.6235149 0.47358534 -3.4861484 -1.8579817 -330.27887 0 274800 -330.27887 -330.27887 -0.43550943 -0.51811025 -0.5129189 -0.27549915 -330.27887 0 274900 -330.27887 -330.27887 0.019689235 -0.0025690108 0.043103919 0.018532795 -330.27887 0 275000 -330.27887 -330.27887 0.0030993855 -0.0019558343 0.008369547 0.0028844437 -330.27887 0 275100 -330.27887 -330.27887 3.2789794e-06 -1.1161426e-05 1.6953697e-05 4.0446676e-06 -330.27887 0 275168 -330.27887 -330.27887 1.9433803e-06 4.8915341e-06 1.0119995e-06 -7.3392695e-08 -330.27887 0 Loop time of 0.498427 on 1 procs for 647 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 = -330.275773045 -330.278867548 -330.278867548 Force two-norm initial, final = 0.837714 6.31808e-09 Force max component initial, final = 0.769453 6.05935e-09 Final line search alpha, max atom move = 1 6.05935e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40234 | 0.40234 | 0.40234 | 0.0 | 80.72 Neigh | 0.036477 | 0.036477 | 0.036477 | 0.0 | 7.32 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.11 Other | | 0.04341 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275168 -330.32377 -330.32377 -233.73771 131.81568 -186.12199 -646.90681 -330.32377 0 275200 -330.3269 -330.3269 -27.706894 -47.377977 13.157245 -48.899951 -330.3269 0 275300 -330.32721 -330.32721 -3.8920091 -14.233346 15.963637 -13.406319 -330.32721 0 275400 -330.32725 -330.32725 -0.093497594 -0.29444868 0.23068596 -0.21673007 -330.32725 0 275500 -330.32725 -330.32725 -0.45334101 0.17931455 -0.38992979 -1.1494078 -330.32725 0 275600 -330.32725 -330.32725 -0.14383723 -0.17256434 -0.096588536 -0.16235881 -330.32725 0 275605 -330.32725 -330.32725 0.089416666 0.074649708 0.10370083 0.089899465 -330.32725 0 Loop time of 0.38426 on 1 procs for 437 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 = -330.323774255 -330.327252542 -330.327252542 Force two-norm initial, final = 0.879066 0.000220666 Force max component initial, final = 0.801535 0.000128477 Final line search alpha, max atom move = 1 0.000128477 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28766 | 0.28766 | 0.28766 | 0.0 | 74.86 Neigh | 0.05046 | 0.05046 | 0.05046 | 0.0 | 13.13 Comm | 0.013107 | 0.013107 | 0.013107 | 0.0 | 3.41 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.11 Other | | 0.03252 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275605 -330.36709 -330.36709 -223.40522 135.54985 -198.89665 -606.86887 -330.36709 0 275700 -330.37026 -330.37026 7.7723193 -16.573398 26.660137 13.230219 -330.37026 0 275800 -330.37032 -330.37032 0.13784066 -0.039400635 0.21172939 0.24119324 -330.37032 0 275900 -330.37032 -330.37032 -0.17044636 0.090825637 -0.10258904 -0.49957568 -330.37032 0 276000 -330.37032 -330.37032 0.53562674 0.73914117 -0.078225287 0.94596432 -330.37032 0 276100 -330.37032 -330.37032 -0.015993608 -0.0051839446 -0.026492978 -0.016303901 -330.37032 0 276200 -330.37032 -330.37032 -0.00012994021 -0.00070704574 -0.00032650059 0.00064372571 -330.37032 0 276300 -330.37032 -330.37032 -1.4261828e-06 -6.6375812e-06 4.9706108e-06 -2.6115779e-06 -330.37032 0 276385 -330.37032 -330.37032 9.5544953e-11 -2.8187218e-09 6.4342771e-09 -3.3289205e-09 -330.37032 0 Loop time of 0.637131 on 1 procs for 780 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 = -330.367090273 -330.370323507 -330.370323507 Force two-norm initial, final = 0.836326 1.9352e-11 Force max component initial, final = 0.751784 7.9704e-12 Final line search alpha, max atom move = 1 7.9704e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5146 | 0.5146 | 0.5146 | 0.0 | 80.77 Neigh | 0.045303 | 0.045303 | 0.045303 | 0.0 | 7.11 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 3.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.11 Other | | 0.0559 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276385 -330.39836 -330.39836 -181.88319 132.82459 -196.29572 -482.17843 -330.39836 0 276400 -330.40031 -330.40031 -1.9780848 20.402221 -7.5841612 -18.752314 -330.40031 0 276500 -330.40065 -330.40065 -0.27130742 5.3975113 0.31162964 -6.5230632 -330.40065 0 276600 -330.40065 -330.40065 0.065054554 -0.81500318 0.47588248 0.53428436 -330.40065 0 276700 -330.40065 -330.40065 0.92997686 1.1379395 0.71266145 0.93932963 -330.40065 0 276800 -330.40065 -330.40065 -0.0140501 -0.0075980892 -0.015716225 -0.018835986 -330.40065 0 276900 -330.40065 -330.40065 -0.0073193918 -0.027626721 0.0077964948 -0.0021279495 -330.40065 0 276972 -330.40065 -330.40065 -0.00021480374 -0.0002111245 -0.00024758111 -0.00018570561 -330.40065 0 Loop time of 0.461084 on 1 procs for 587 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 = -330.398363813 -330.400650659 -330.400650659 Force two-norm initial, final = 0.687822 6.9282e-07 Force max component initial, final = 0.597213 3.06652e-07 Final line search alpha, max atom move = 1 3.06652e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38107 | 0.38107 | 0.38107 | 0.0 | 82.65 Neigh | 0.023271 | 0.023271 | 0.023271 | 0.0 | 5.05 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 3.25 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.11 Other | | 0.04114 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276972 -330.40962 -330.40962 -93.035083 130.43083 -171.19011 -238.34597 -330.40962 0 277000 -330.41031 -330.41031 13.298729 15.007928 14.629419 10.258841 -330.41031 0 277100 -330.41038 -330.41038 -9.654243 -13.920071 -4.1880955 -10.854563 -330.41038 0 277200 -330.41038 -330.41038 -0.22158722 -0.14794054 -0.33146281 -0.18535832 -330.41038 0 277300 -330.41038 -330.41038 -0.12816816 0.051153523 -0.094319418 -0.34133857 -330.41038 0 277400 -330.41038 -330.41038 -0.0029023326 -0.0057628564 0.013301707 -0.016245848 -330.41038 0 277500 -330.41038 -330.41038 0.0005004646 0.0004960325 0.00040761685 0.00059774446 -330.41038 0 277600 -330.41038 -330.41038 -4.3774846e-05 -4.5019879e-05 -4.73524e-05 -3.8952257e-05 -330.41038 0 277700 -330.41038 -330.41038 9.2803122e-09 1.1905538e-07 -1.0118589e-07 9.9714522e-09 -330.41038 0 277788 -330.41038 -330.41038 -7.4478763e-10 -3.4867159e-09 -1.9943272e-09 3.2466802e-09 -330.41038 0 Loop time of 0.647169 on 1 procs for 816 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 = -330.409624335 -330.410382725 -330.410382725 Force two-norm initial, final = 0.408951 8.99913e-12 Force max component initial, final = 0.295163 4.31634e-12 Final line search alpha, max atom move = 1 4.31634e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54332 | 0.54332 | 0.54332 | 0.0 | 83.95 Neigh | 0.024316 | 0.024316 | 0.024316 | 0.0 | 3.76 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.98 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.12 Other | | 0.05932 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277788 -330.39395 -330.39395 86.124347 166.97984 -118.033 209.42621 -330.39395 0 277800 -330.39448 -330.39448 24.64551 17.782641 28.23217 27.921719 -330.39448 0 277900 -330.39457 -330.39457 -0.75561872 -4.437728 -0.80523005 2.9761019 -330.39457 0 278000 -330.39458 -330.39458 1.007886 1.864691 -0.24117575 1.4001428 -330.39458 0 278100 -330.39458 -330.39458 0.37144794 0.12558758 0.75204385 0.23671239 -330.39458 0 278200 -330.39458 -330.39458 -0.12295188 -2.6070015 2.2893707 -0.051224791 -330.39458 0 278300 -330.39458 -330.39458 0.3644653 0.068682566 0.28732564 0.73738769 -330.39458 0 278400 -330.39458 -330.39458 0.1437581 -0.084843874 0.3976666 0.11845158 -330.39458 0 278500 -330.39458 -330.39458 0.25432522 0.035919157 0.31389541 0.4131611 -330.39458 0 278600 -330.39458 -330.39458 -0.0024995569 -0.0032906709 -0.019237926 0.015029927 -330.39458 0 278700 -330.39458 -330.39458 -0.00323423 -0.0034982762 -0.0054377752 -0.00076663882 -330.39458 0 278800 -330.39458 -330.39458 -0.00021341527 -0.00025941053 -0.00015490818 -0.00022592711 -330.39458 0 278900 -330.39458 -330.39458 -1.3275081e-07 -1.4280505e-07 -1.0136433e-07 -1.5408305e-07 -330.39458 0 278916 -330.39458 -330.39458 -5.3174825e-10 1.0203194e-09 -1.935185e-09 -6.8037918e-10 -330.39458 0 Loop time of 0.86487 on 1 procs for 1128 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 = -330.393948449 -330.394576675 -330.394576675 Force two-norm initial, final = 0.374144 1.22924e-11 Force max component initial, final = 0.259328 2.53137e-12 Final line search alpha, max atom move = 1 2.53137e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73844 | 0.73844 | 0.73844 | 0.0 | 85.38 Neigh | 0.017894 | 0.017894 | 0.017894 | 0.0 | 2.07 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 2.93 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.11 Other | | 0.08203 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 278916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278916 -330.34791 -330.34791 315.80976 225.56171 -59.787494 781.65506 -330.34791 0 279000 -330.35251 -330.35251 -15.422285 -26.21677 -22.864842 2.8147586 -330.35251 0 279100 -330.35253 -330.35253 3.4898451 0.44687414 5.0098049 5.0128563 -330.35253 0 279200 -330.35253 -330.35253 0.7131353 1.2214703 -0.098567024 1.0165026 -330.35253 0 279300 -330.35253 -330.35253 0.66633476 0.89395732 0.94717566 0.15787128 -330.35253 0 279400 -330.35253 -330.35253 0.0037119929 2.0005845e-05 0.012907514 -0.0017915407 -330.35253 0 279500 -330.35253 -330.35253 -0.0014760095 -0.0017606442 -0.001385851 -0.0012815334 -330.35253 0 279600 -330.35253 -330.35253 3.9766817e-05 4.8617462e-06 5.1956198e-05 6.2482506e-05 -330.35253 0 279678 -330.35253 -330.35253 -1.8967955e-07 3.2207782e-06 -3.2207191e-06 -5.6909774e-07 -330.35253 0 Loop time of 0.597016 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347908285 -330.352532294 -330.352532294 Force two-norm initial, final = 1.04735 7.6613e-09 Force max component initial, final = 0.967971 3.99003e-09 Final line search alpha, max atom move = 1 3.99003e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49374 | 0.49374 | 0.49374 | 0.0 | 82.70 Neigh | 0.030953 | 0.030953 | 0.030953 | 0.0 | 5.18 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 3.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.11 Other | | 0.05332 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279678 -330.2802 -330.2802 426.49474 192.89433 -13.61699 1100.2069 -330.2802 0 279700 -330.28815 -330.28815 81.836629 122.85039 74.936604 47.722893 -330.28815 0 279800 -330.28861 -330.28861 -0.59774383 -0.2732799 -0.47405649 -1.0458951 -330.28861 0 279900 -330.28861 -330.28861 0.93032774 0.2802455 0.80545464 1.7052831 -330.28861 0 280000 -330.28861 -330.28861 0.22025526 0.16119673 0.71194972 -0.21238067 -330.28861 0 280100 -330.28861 -330.28861 -0.0035550242 0.064096667 0.040028178 -0.11478992 -330.28861 0 280200 -330.28861 -330.28861 -0.0045329912 0.0053251783 -0.0027860716 -0.01613808 -330.28861 0 280300 -330.28861 -330.28861 -0.012664517 0.033373017 -0.059746139 -0.01162043 -330.28861 0 280400 -330.28861 -330.28861 -0.039991794 -0.016916735 -0.063970937 -0.03908771 -330.28861 0 280500 -330.28861 -330.28861 -3.765558e-05 -9.0926938e-05 -2.3511079e-05 1.4712767e-06 -330.28861 0 280531 -330.28861 -330.28861 0.00024631044 0.00011634867 0.00036421598 0.00025836666 -330.28861 0 Loop time of 0.680147 on 1 procs for 853 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 = -330.28019734 -330.288613674 -330.288613674 Force two-norm initial, final = 1.43693 5.72504e-07 Force max component initial, final = 1.36277 4.51316e-07 Final line search alpha, max atom move = 1 4.51316e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56332 | 0.56332 | 0.56332 | 0.0 | 82.82 Neigh | 0.034778 | 0.034778 | 0.034778 | 0.0 | 5.11 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 3.06 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.11 Other | | 0.06028 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280531 -330.20007 -330.20007 464.60663 122.64064 18.956514 1252.2227 -330.20007 0 280600 -330.21044 -330.21044 -4.0975095 -10.472999 9.9119412 -11.731471 -330.21044 0 280700 -330.21054 -330.21054 -1.2760401 -1.5212726 -1.5028175 -0.80403014 -330.21054 0 280800 -330.21054 -330.21054 0.41386225 -0.19385346 0.35838014 1.0770601 -330.21054 0 280900 -330.21054 -330.21054 -0.04332553 -0.020130474 -0.13801414 0.028168028 -330.21054 0 281000 -330.21054 -330.21054 -0.0034081692 -0.0018735626 -0.0049065962 -0.0034443489 -330.21054 0 281100 -330.21054 -330.21054 -5.7395219e-05 -8.3738182e-05 0.00012210895 -0.00021055642 -330.21054 0 281200 -330.21054 -330.21054 -1.6253168e-06 6.9454379e-07 -6.8066124e-06 1.2361183e-06 -330.21054 0 281300 -330.21054 -330.21054 1.3582008e-08 -1.5551948e-08 1.0767448e-08 4.5530524e-08 -330.21054 0 281361 -330.21054 -330.21054 -6.2764212e-09 -4.8536199e-09 -1.2095759e-08 -1.8798845e-09 -330.21054 0 Loop time of 0.644655 on 1 procs for 830 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.200067737 -330.210537669 -330.210537669 Force two-norm initial, final = 1.6199 1.64502e-11 Force max component initial, final = 1.55152 1.49921e-11 Final line search alpha, max atom move = 1 1.49921e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53742 | 0.53742 | 0.53742 | 0.0 | 83.37 Neigh | 0.029008 | 0.029008 | 0.029008 | 0.0 | 4.50 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 3.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.0579 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281361 -330.11471 -330.11471 463.67149 50.271346 37.720678 1303.0224 -330.11471 0 281400 -330.12528 -330.12528 -3.9018556 -23.118213 9.2042842 2.2083616 -330.12528 0 281500 -330.12567 -330.12567 -3.0173597 -6.0250002 8.4935599 -11.520639 -330.12567 0 281600 -330.12567 -330.12567 -0.82135813 0.57636156 -1.3648363 -1.6755996 -330.12567 0 281700 -330.12567 -330.12567 -0.30476612 -0.049385866 -0.25015133 -0.61476117 -330.12567 0 281800 -330.12567 -330.12567 0.026520619 0.085694793 0.16538254 -0.17151547 -330.12567 0 281809 -330.12567 -330.12567 0.0052950144 0.002242506 -0.013023187 0.026665724 -330.12567 0 Loop time of 0.357638 on 1 procs for 448 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 = -330.114707326 -330.125668541 -330.125668541 Force two-norm initial, final = 1.67911 7.26123e-05 Force max component initial, final = 1.61497 3.30417e-05 Final line search alpha, max atom move = 1 3.30417e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2784 | 0.2784 | 0.2784 | 0.0 | 77.84 Neigh | 0.037926 | 0.037926 | 0.037926 | 0.0 | 10.60 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 3.25 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.10 Other | | 0.02922 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 105 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281809 -330.02978 -330.02978 441.40298 -5.4162529 45.322741 1284.3025 -330.02978 0 281900 -330.04007 -330.04007 5.6852275 8.8550887 -1.1303183 9.3309121 -330.04007 0 282000 -330.04013 -330.04013 1.2516298 1.3717618 2.9584747 -0.57534722 -330.04013 0 282100 -330.04013 -330.04013 0.45041715 -0.063239328 1.0862838 0.32820698 -330.04013 0 282200 -330.04013 -330.04013 0.14497482 -0.039479916 0.32210988 0.1522945 -330.04013 0 282300 -330.04013 -330.04013 0.15824385 0.20742702 0.086105601 0.18119893 -330.04013 0 282400 -330.04013 -330.04013 0.2300006 0.0015535456 0.1362363 0.55221197 -330.04013 0 282500 -330.04013 -330.04013 0.14241057 0.21160558 0.15867031 0.056955816 -330.04013 0 282600 -330.04013 -330.04013 -0.085363453 -0.33316851 0.0012070261 0.075871126 -330.04013 0 282700 -330.04013 -330.04013 -0.00047084173 0.00055694597 -0.0014682813 -0.00050118986 -330.04013 0 282751 -330.04013 -330.04013 -0.0025943473 -0.0021429404 -0.0034810915 -0.0021590099 -330.04013 0 Loop time of 0.715285 on 1 procs for 942 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 = -330.029784149 -330.040128421 -330.040128421 Force two-norm initial, final = 1.65309 5.96529e-06 Force max component initial, final = 1.5923 4.31719e-06 Final line search alpha, max atom move = 1 4.31719e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59272 | 0.59272 | 0.59272 | 0.0 | 82.86 Neigh | 0.036006 | 0.036006 | 0.036006 | 0.0 | 5.03 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 3.03 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.11 Other | | 0.06394 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282751 -329.94965 -329.94965 418.10723 -27.453316 53.888824 1227.8862 -329.94965 0 282800 -329.95857 -329.95857 5.9962473 4.031928 7.8387974 6.1180165 -329.95857 0 282900 -329.95883 -329.95883 0.64994347 0.8954658 0.72562311 0.3287415 -329.95883 0 283000 -329.95883 -329.95883 -1.3609983 -1.859967 0.15058618 -2.373614 -329.95883 0 283100 -329.95883 -329.95883 -0.22456232 0.5201598 -0.84518594 -0.34866083 -329.95883 0 283200 -329.95883 -329.95883 -0.085563867 -0.083327664 0.044947126 -0.21831106 -329.95883 0 283300 -329.95883 -329.95883 -0.00028847371 0.00036774983 -0.00079514635 -0.00043802461 -329.95883 0 283388 -329.95883 -329.95883 -1.2094937e-06 9.8120981e-07 -2.0069984e-05 1.5460293e-05 -329.95883 0 Loop time of 0.515096 on 1 procs for 637 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949654696 -329.95883494 -329.95883494 Force two-norm initial, final = 1.57978 3.56123e-08 Force max component initial, final = 1.52285 2.48984e-08 Final line search alpha, max atom move = 1 2.48984e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41391 | 0.41391 | 0.41391 | 0.0 | 80.36 Neigh | 0.039793 | 0.039793 | 0.039793 | 0.0 | 7.73 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 3.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.11 Other | | 0.04444 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283388 -329.87786 -329.87786 381.31105 -36.241461 53.607136 1126.5675 -329.87786 0 283400 -329.88448 -329.88448 29.211043 67.819371 1.5678146 18.245942 -329.88448 0 283500 -329.88534 -329.88534 0.018251661 -1.2263891 -1.0617582 2.3429023 -329.88534 0 283600 -329.88537 -329.88537 0.63904371 0.17188254 0.78797937 0.95726921 -329.88537 0 283700 -329.88537 -329.88537 0.49509265 -0.16161142 0.93300489 0.71388447 -329.88537 0 283800 -329.88537 -329.88537 0.1610677 0.14933534 0.21878184 0.11508593 -329.88537 0 283900 -329.88537 -329.88537 0.00068825995 7.4596271e-05 0.0011042773 0.0008859063 -329.88537 0 284000 -329.88537 -329.88537 -4.2008034e-05 0.00050418935 -0.00027887531 -0.00035133815 -329.88537 0 284100 -329.88537 -329.88537 5.6243504e-09 3.7608044e-07 3.3706575e-07 -6.9627314e-07 -329.88537 0 284166 -329.88537 -329.88537 1.5890498e-08 2.7634734e-08 1.2518456e-08 7.5183028e-09 -329.88537 0 Loop time of 0.600846 on 1 procs for 778 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 = -329.8778578 -329.885373557 -329.885373557 Force two-norm initial, final = 1.44893 5.86107e-11 Force max component initial, final = 1.39765 3.43013e-11 Final line search alpha, max atom move = 1 3.43013e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49707 | 0.49707 | 0.49707 | 0.0 | 82.73 Neigh | 0.030088 | 0.030088 | 0.030088 | 0.0 | 5.01 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 3.13 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.12 Other | | 0.05402 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284166 -329.81595 -329.81595 328.58952 -48.038094 44.093099 989.71355 -329.81595 0 284200 -329.8214 -329.8214 -20.503238 -74.981091 23.191067 -9.7196904 -329.8214 0 284300 -329.82165 -329.82165 -3.1381197 -1.8142063 -1.7236912 -5.8764616 -329.82165 0 284400 -329.82165 -329.82165 1.0579995 3.2879951 -0.61121722 0.49722067 -329.82165 0 284500 -329.82166 -329.82166 -0.93036273 -1.0386559 -2.4594226 0.70699032 -329.82166 0 284600 -329.82166 -329.82166 -0.20603466 -0.16070563 -0.124587 -0.33281136 -329.82166 0 284700 -329.82166 -329.82166 -0.00033745367 -4.376211e-05 -0.00035636576 -0.00061223314 -329.82166 0 284800 -329.82166 -329.82166 -1.3633634e-05 -1.3634148e-05 -1.5750536e-05 -1.1516218e-05 -329.82166 0 284900 -329.82166 -329.82166 9.9721327e-08 7.9801562e-08 1.2353923e-07 9.5823192e-08 -329.82166 0 285000 -329.82166 -329.82166 7.3655822e-09 2.174756e-09 7.3598229e-09 1.2562168e-08 -329.82166 0 285012 -329.82166 -329.82166 6.4430436e-09 8.908225e-09 7.0595101e-09 3.3613956e-09 -329.82166 0 Loop time of 0.687108 on 1 procs for 846 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 = -329.81594986 -329.821656697 -329.821656697 Force two-norm initial, final = 1.27283 1.50896e-11 Force max component initial, final = 1.22825 1.10599e-11 Final line search alpha, max atom move = 1 1.10599e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56524 | 0.56524 | 0.56524 | 0.0 | 82.26 Neigh | 0.036401 | 0.036401 | 0.036401 | 0.0 | 5.30 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.08 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.12 Other | | 0.0633 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285012 -329.76418 -329.76418 265.73251 -62.006237 29.557303 829.64646 -329.76418 0 285100 -329.76809 -329.76809 -0.94892326 -1.5359277 -1.2629784 -0.047863696 -329.76809 0 285200 -329.76813 -329.76813 0.38396671 0.34146757 0.311294 0.49913855 -329.76813 0 285300 -329.76813 -329.76813 0.84628166 1.0997939 -0.018265677 1.4573168 -329.76813 0 285400 -329.76813 -329.76813 0.012607793 -0.056341109 0.046552712 0.047611776 -329.76813 0 285494 -329.76813 -329.76813 0.022936495 0.013098148 -0.031190467 0.086901805 -329.76813 0 Loop time of 0.369743 on 1 procs for 482 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.764181538 -329.768127135 -329.768127135 Force two-norm initial, final = 1.06786 0.000117497 Force max component initial, final = 1.02989 0.000107864 Final line search alpha, max atom move = 1 0.000107864 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30179 | 0.30179 | 0.30179 | 0.0 | 81.62 Neigh | 0.023647 | 0.023647 | 0.023647 | 0.0 | 6.40 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 3.09 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.12 Other | | 0.03236 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285494 -329.72215 -329.72215 206.76351 -60.366596 19.144606 661.51251 -329.72215 0 285500 -329.72382 -329.72382 94.4736 129.82545 57.288153 96.307199 -329.72382 0 285600 -329.72464 -329.72464 4.2562558 7.7256682 -5.7140277 10.757127 -329.72464 0 285700 -329.72464 -329.72464 -0.52951568 -0.489378 0.071498403 -1.1706675 -329.72464 0 285800 -329.72464 -329.72464 -0.46264602 -0.24079488 -0.13945331 -1.0076899 -329.72464 0 285900 -329.72464 -329.72464 -0.11114442 0.17730395 -0.1729351 -0.33780211 -329.72464 0 286000 -329.72464 -329.72464 0.070049376 0.037644183 0.17992155 -0.0074176077 -329.72464 0 286100 -329.72464 -329.72464 -0.00890297 -0.029286544 0.03522717 -0.032649536 -329.72464 0 286200 -329.72464 -329.72464 -0.010427915 -0.010915775 -0.010006072 -0.010361897 -329.72464 0 286300 -329.72464 -329.72464 3.1060766e-06 7.0143432e-05 -0.00016272469 0.00010189949 -329.72464 0 286400 -329.72464 -329.72464 -5.1828746e-08 -2.1953437e-09 -9.6859154e-08 -5.6431742e-08 -329.72464 0 286500 -329.72464 -329.72464 -2.3298945e-08 -4.5841693e-08 -5.4301578e-09 -1.8624982e-08 -329.72464 0 286522 -329.72464 -329.72464 4.1510114e-09 -1.3307192e-08 1.0447118e-08 1.5313107e-08 -329.72464 0 Loop time of 0.781498 on 1 procs for 1028 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 = -329.722152388 -329.724643874 -329.724643874 Force two-norm initial, final = 0.852139 2.99251e-11 Force max component initial, final = 0.821356 1.90115e-11 Final line search alpha, max atom move = 1 1.90115e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65643 | 0.65643 | 0.65643 | 0.0 | 84.00 Neigh | 0.029657 | 0.029657 | 0.029657 | 0.0 | 3.79 Comm | 0.023693 | 0.023693 | 0.023693 | 0.0 | 3.03 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.12 Other | | 0.07059 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286522 -329.68986 -329.68986 155.40791 -38.66142 11.05726 493.82788 -329.68986 0 286600 -329.69125 -329.69125 -3.545823 2.5656991 -5.5740324 -7.6291356 -329.69125 0 286700 -329.69127 -329.69127 -0.065206759 -0.27693018 -0.03923255 0.12054246 -329.69127 0 286800 -329.69127 -329.69127 -0.23396937 -0.44324337 -0.32615767 0.067492922 -329.69127 0 286900 -329.69127 -329.69127 -0.34951188 -0.35993932 -0.44493476 -0.24366157 -329.69127 0 287000 -329.69127 -329.69127 0.01156633 0.010704249 0.0073362451 0.016658495 -329.69127 0 287100 -329.69127 -329.69127 0.0064117659 0.0040488762 0.0071548274 0.008031594 -329.69127 0 287200 -329.69127 -329.69127 -6.587274e-05 -8.1062166e-05 -7.2244541e-05 -4.4311515e-05 -329.69127 0 287300 -329.69127 -329.69127 -3.2360479e-08 -4.9111177e-08 -5.5832918e-08 7.8626574e-09 -329.69127 0 287342 -329.69127 -329.69127 1.1345739e-09 -1.3792209e-08 2.9509088e-09 1.4245022e-08 -329.69127 0 Loop time of 0.601865 on 1 procs for 820 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 = -329.689857739 -329.691267052 -329.691267052 Force two-norm initial, final = 0.635417 1.09022e-10 Force max component initial, final = 0.613259 5.01632e-11 Final line search alpha, max atom move = 1 5.01632e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51069 | 0.51069 | 0.51069 | 0.0 | 84.85 Neigh | 0.017252 | 0.017252 | 0.017252 | 0.0 | 2.87 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.99 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.04 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.05498 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 287342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287342 -329.66785 -329.66785 109.5012 -5.9832607 4.8330554 329.6538 -329.66785 0 287400 -329.66849 -329.66849 -14.842091 -25.498313 -6.188594 -12.839365 -329.66849 0 287500 -329.6685 -329.6685 0.89288574 -0.37489345 1.1602738 1.8932769 -329.6685 0 287600 -329.6685 -329.6685 0.050588294 0.34533318 0.092012925 -0.28558122 -329.6685 0 287700 -329.6685 -329.6685 0.20159801 0.12211311 0.19101455 0.29166636 -329.6685 0 287800 -329.6685 -329.6685 -0.12780112 -0.10508849 -0.14154825 -0.13676663 -329.6685 0 287900 -329.6685 -329.6685 -0.0078744465 -0.0055659262 -0.0099517762 -0.0081056372 -329.6685 0 288000 -329.6685 -329.6685 -0.00032185503 -0.00047888668 -0.00023225122 -0.0002544272 -329.6685 0 288100 -329.6685 -329.6685 -3.286124e-06 -3.7651308e-06 -2.8899556e-06 -3.2032855e-06 -329.6685 0 288200 -329.6685 -329.6685 -1.9264843e-08 -1.6962653e-08 -2.6301079e-08 -1.4530797e-08 -329.6685 0 288227 -329.6685 -329.6685 1.0179114e-09 -4.5166118e-10 2.9131553e-09 5.9224022e-10 -329.6685 0 Loop time of 0.632555 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.667850775 -329.668497576 -329.668497576 Force two-norm initial, final = 0.423263 9.24993e-12 Force max component initial, final = 0.409435 3.61859e-12 Final line search alpha, max atom move = 1 3.61859e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54234 | 0.54234 | 0.54234 | 0.0 | 85.74 Neigh | 0.011869 | 0.011869 | 0.011869 | 0.0 | 1.88 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 2.97 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.12 Other | | 0.05865 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 288227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288227 -329.65685 -329.65685 59.121994 11.910827 1.7318475 163.72331 -329.65685 0 288300 -329.65703 -329.65703 -1.0952789 -0.23968925 -0.8299825 -2.2161649 -329.65703 0 288400 -329.65703 -329.65703 -1.0082251 -1.7214693 -1.1315308 -0.17167505 -329.65703 0 288500 -329.65703 -329.65703 -0.14150795 0.039331546 -0.32247272 -0.14138267 -329.65703 0 288600 -329.65703 -329.65703 0.0088391213 -0.014307661 -0.0025634195 0.043388444 -329.65703 0 288700 -329.65703 -329.65703 -0.0011400051 0.00020431331 0.0026366824 -0.0062610112 -329.65703 0 288800 -329.65703 -329.65703 4.5792535e-05 3.4871647e-05 4.4870425e-05 5.7635534e-05 -329.65703 0 288900 -329.65703 -329.65703 -1.2236011e-07 -5.3836462e-07 1.005009e-07 7.0783378e-08 -329.65703 0 288953 -329.65703 -329.65703 7.8517682e-08 8.172833e-08 6.9839882e-08 8.3984834e-08 -329.65703 0 Loop time of 0.538605 on 1 procs for 726 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 = -329.656854488 -329.65702725 -329.65702725 Force two-norm initial, final = 0.211201 2.22448e-10 Force max component initial, final = 0.203367 1.04321e-10 Final line search alpha, max atom move = 1 1.04321e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 86.16 Neigh | 0.0067647 | 0.0067647 | 0.0067647 | 0.0 | 1.26 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 2.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.0509 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 288953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288953 -329.65726 -329.65726 -2.4725315 0.37587267 -0.77885039 -7.0146169 -329.65726 0 289000 -329.65727 -329.65727 2.1121304 3.4544793 0.47032022 2.4115918 -329.65727 0 289100 -329.65727 -329.65727 -0.50623788 -0.78188186 0.48743596 -1.2242677 -329.65727 0 289200 -329.65727 -329.65727 -0.10050397 -0.24672263 -0.051067697 -0.0037215754 -329.65727 0 289300 -329.65727 -329.65727 -0.092509973 -0.1618049 -0.34450081 0.22877579 -329.65727 0 289400 -329.65727 -329.65727 -0.051608764 -0.003178167 -0.067917077 -0.083731048 -329.65727 0 289500 -329.65727 -329.65727 -0.019956507 -0.025539142 -0.02418987 -0.010140508 -329.65727 0 289600 -329.65727 -329.65727 -1.2286584e-05 0.00029960553 -9.3903631e-05 -0.00024256165 -329.65727 0 289700 -329.65727 -329.65727 -1.2241041e-05 -1.2305217e-05 -1.2198884e-05 -1.2219024e-05 -329.65727 0 289703 -329.65727 -329.65727 -6.6371261e-05 -8.4819924e-05 -8.7124858e-05 -2.7169001e-05 -329.65727 0 Loop time of 0.543716 on 1 procs for 750 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 = -329.6572593 -329.657273176 -329.657273176 Force two-norm initial, final = 0.0178122 1.54908e-07 Force max component initial, final = 0.00871363 1.08227e-07 Final line search alpha, max atom move = 1 1.08227e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47201 | 0.47201 | 0.47201 | 0.0 | 86.81 Neigh | 0.0032206 | 0.0032206 | 0.0032206 | 0.0 | 0.59 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 2.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.13 Other | | 0.05184 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 289703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289703 -329.66901 -329.66901 -63.444989 -10.90637 -3.0573168 -176.37128 -329.66901 0 289800 -329.66921 -329.66921 -1.8059801 -6.2148373 -3.3464147 4.1433117 -329.66921 0 289900 -329.66921 -329.66921 -1.2636927 -2.0115694 -2.2292146 0.44970577 -329.66921 0 290000 -329.66921 -329.66921 -0.90760128 -1.8652182 -1.1594441 0.30185847 -329.66921 0 290100 -329.66921 -329.66921 0.22833297 0.42717369 0.19392496 0.063900244 -329.66921 0 290200 -329.66921 -329.66921 0.0080980064 -0.037535581 0.048520246 0.013309354 -329.66921 0 290300 -329.66921 -329.66921 -0.0078348714 -0.0052202174 -0.0010199154 -0.017264481 -329.66921 0 290400 -329.66921 -329.66921 9.1814709e-05 8.7108201e-06 -0.0012085715 0.0014753048 -329.66921 0 290500 -329.66921 -329.66921 1.7181231e-05 1.7599515e-05 1.629304e-05 1.7651139e-05 -329.66921 0 290600 -329.66921 -329.66921 1.0462219e-07 1.2961075e-07 5.8205765e-08 1.2605004e-07 -329.66921 0 290634 -329.66921 -329.66921 3.3250212e-09 3.2051362e-09 -1.3476758e-09 8.1176032e-09 -329.66921 0 Loop time of 0.672002 on 1 procs for 931 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 = -329.669014435 -329.669209174 -329.669209174 Force two-norm initial, final = 0.227183 1.2334e-11 Force max component initial, final = 0.21909 1.00838e-11 Final line search alpha, max atom move = 1 1.00838e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57825 | 0.57825 | 0.57825 | 0.0 | 86.05 Neigh | 0.0086405 | 0.0086405 | 0.0086405 | 0.0 | 1.29 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 3.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.13 Other | | 0.06387 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 290634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290634 -329.6917 -329.6917 -108.43497 6.6246121 -5.0695645 -326.85997 -329.6917 0 290700 -329.69236 -329.69236 -5.8438122 2.8321028 -11.046629 -9.3169101 -329.69236 0 290800 -329.69237 -329.69237 0.023932343 -0.065440545 0.12697705 0.010260527 -329.69237 0 290900 -329.69237 -329.69237 0.11217485 0.12492704 0.063780724 0.14781678 -329.69237 0 291000 -329.69237 -329.69237 -0.00024509211 0.0020335288 0.0034283673 -0.0061971725 -329.69237 0 291100 -329.69237 -329.69237 -6.732094e-06 -4.804218e-06 6.4749034e-06 -2.1866967e-05 -329.69237 0 291130 -329.69237 -329.69237 -2.0982615e-08 -1.4233097e-06 -1.043592e-07 1.4647211e-06 -329.69237 0 Loop time of 0.381183 on 1 procs for 496 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 = -329.691701351 -329.692368942 -329.692368942 Force two-norm initial, final = 0.41979 2.80683e-09 Force max component initial, final = 0.406004 1.81943e-09 Final line search alpha, max atom move = 1 1.81943e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32226 | 0.32226 | 0.32226 | 0.0 | 84.54 Neigh | 0.011952 | 0.011952 | 0.011952 | 0.0 | 3.14 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 2.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.12 Other | | 0.03515 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291130 -329.72467 -329.72467 -145.19181 38.54362 -7.7388022 -466.38025 -329.72467 0 291200 -329.72605 -329.72605 -3.6042624 -21.921717 3.0354133 8.0735166 -329.72605 0 291300 -329.72606 -329.72606 -0.097379864 -0.14769597 0.025749522 -0.17019315 -329.72606 0 291400 -329.72606 -329.72606 0.068580441 0.01912597 0.1485549 0.038060449 -329.72606 0 291500 -329.72606 -329.72606 -0.02731646 -0.02606049 -0.030122017 -0.025766871 -329.72606 0 291600 -329.72606 -329.72606 0.0045461511 -0.0019093187 0.0072218651 0.0083259068 -329.72606 0 291700 -329.72606 -329.72606 -4.4102305e-06 -2.123762e-06 -1.3268812e-05 2.1618827e-06 -329.72606 0 291800 -329.72606 -329.72606 -5.9463295e-07 -5.4763739e-07 -5.0342065e-07 -7.3284081e-07 -329.72606 0 291825 -329.72606 -329.72606 1.4741518e-06 7.4966593e-07 9.8637855e-07 2.686411e-06 -329.72606 0 Loop time of 0.523854 on 1 procs for 695 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 = -329.724673451 -329.726063775 -329.726063775 Force two-norm initial, final = 0.600634 3.67806e-09 Force max component initial, final = 0.579248 3.33675e-09 Final line search alpha, max atom move = 1 3.33675e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43432 | 0.43432 | 0.43432 | 0.0 | 82.91 Neigh | 0.025038 | 0.025038 | 0.025038 | 0.0 | 4.78 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.11 Other | | 0.04725 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291825 -329.76752 -329.76752 -189.42563 54.38443 -15.159925 -607.50138 -329.76752 0 291900 -329.76987 -329.76987 -7.5474295 -10.732454 -1.083387 -10.826448 -329.76987 0 292000 -329.76991 -329.76991 1.538776 0.35241788 1.4021911 2.861719 -329.76991 0 292100 -329.76991 -329.76991 0.31864201 -0.10652591 0.66269599 0.39975594 -329.76991 0 292200 -329.76991 -329.76991 0.19563225 -0.13706787 0.22258729 0.50137731 -329.76991 0 292300 -329.76991 -329.76991 0.15579163 0.1278861 0.44538105 -0.10589226 -329.76991 0 292400 -329.76991 -329.76991 0.055967467 0.1487419 0.1223286 -0.1031681 -329.76991 0 292500 -329.76991 -329.76991 -0.0075510759 0.049983471 0.042401153 -0.11503785 -329.76991 0 292600 -329.76991 -329.76991 -0.00059371127 -0.0025857446 -0.0033188363 0.0041234471 -329.76991 0 292700 -329.76991 -329.76991 1.3160536e-05 -4.2179768e-06 3.8268252e-05 5.4313336e-06 -329.76991 0 292800 -329.76991 -329.76991 -8.8068797e-10 -4.2545371e-07 2.3521272e-07 1.8759892e-07 -329.76991 0 292900 -329.76991 -329.76991 3.2266375e-08 3.5948173e-08 2.7592458e-08 3.3258494e-08 -329.76991 0 292916 -329.76991 -329.76991 -6.6414215e-09 6.9306895e-09 -5.2744373e-10 -2.632751e-08 -329.76991 0 Loop time of 0.833268 on 1 procs for 1091 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 = -329.767516218 -329.76991386 -329.76991386 Force two-norm initial, final = 0.782568 5.20847e-11 Force max component initial, final = 0.754421 3.26976e-11 Final line search alpha, max atom move = 1 3.26976e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69735 | 0.69735 | 0.69735 | 0.0 | 83.69 Neigh | 0.030628 | 0.030628 | 0.030628 | 0.0 | 3.68 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 3.10 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.12 Other | | 0.07824 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292916 -329.8204 -329.8204 -243.04853 47.622598 -26.484426 -750.28375 -329.8204 0 293000 -329.82411 -329.82411 -11.637958 -18.561108 19.312649 -35.665416 -329.82411 0 293100 -329.82414 -329.82414 -0.64540477 -2.6907669 0.37465391 0.37989869 -329.82414 0 293200 -329.82414 -329.82414 -0.057537123 0.22211545 -0.20043943 -0.19428739 -329.82414 0 293300 -329.82414 -329.82414 0.0032407653 -0.039387854 -0.0066610249 0.055771175 -329.82414 0 293400 -329.82414 -329.82414 0.064212484 0.12332723 0.099830981 -0.030520763 -329.82414 0 293500 -329.82414 -329.82414 -0.025651212 -0.062605853 -0.037675992 0.023328209 -329.82414 0 293600 -329.82414 -329.82414 0.019395411 0.026951802 0.025308139 0.0059262928 -329.82414 0 293700 -329.82414 -329.82414 0.0071477985 0.013867399 -0.0036432238 0.011219221 -329.82414 0 293800 -329.82414 -329.82414 -2.467784e-06 4.9119206e-05 -2.684827e-05 -2.9674288e-05 -329.82414 0 293802 -329.82414 -329.82414 -5.8925564e-05 -0.00010618184 -0.00024919761 0.00017860276 -329.82414 0 Loop time of 0.643647 on 1 procs for 886 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 = -329.820395023 -329.824138259 -329.824138259 Force two-norm initial, final = 0.96457 4.09359e-07 Force max component initial, final = 0.931574 3.09343e-07 Final line search alpha, max atom move = 1 3.09343e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53884 | 0.53884 | 0.53884 | 0.0 | 83.72 Neigh | 0.026271 | 0.026271 | 0.026271 | 0.0 | 4.08 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 3.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.12 Other | | 0.05822 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293802 -329.88391 -329.88391 -297.12615 30.862478 -37.690544 -884.55039 -329.88391 0 293900 -329.88928 -329.88928 3.4987078 5.4380565 2.6392509 2.4188161 -329.88928 0 294000 -329.88929 -329.88929 -0.2258519 -1.0052065 -0.47269276 0.80034353 -329.88929 0 294100 -329.88929 -329.88929 0.48025753 1.0240989 -0.22707869 0.64375241 -329.88929 0 294200 -329.88929 -329.88929 -0.47697166 -0.11932251 -0.29839816 -1.0131943 -329.88929 0 294300 -329.88929 -329.88929 -0.37412723 -0.59328073 -0.45246473 -0.07663623 -329.88929 0 294400 -329.88929 -329.88929 -0.030898203 -0.089806031 0.023016925 -0.025905505 -329.88929 0 294419 -329.88929 -329.88929 0.044591866 0.072531063 0.028514739 0.032729796 -329.88929 0 Loop time of 0.462294 on 1 procs for 617 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 = -329.883909647 -329.889288963 -329.889288963 Force two-norm initial, final = 1.13588 0.000141987 Force max component initial, final = 1.09804 8.99984e-05 Final line search alpha, max atom move = 1 8.99984e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38124 | 0.38124 | 0.38124 | 0.0 | 82.47 Neigh | 0.024 | 0.024 | 0.024 | 0.0 | 5.19 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 3.11 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.12 Other | | 0.04204 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294419 -329.95824 -329.95824 -340.00796 19.426578 -45.489084 -993.96136 -329.95824 0 294500 -329.96519 -329.96519 0.63543388 1.7394575 7.1835656 -7.0167214 -329.96519 0 294600 -329.96525 -329.96525 6.7592351 6.401452 7.0333457 6.8429075 -329.96525 0 294700 -329.96525 -329.96525 -1.3639479 0.062439456 -1.9977554 -2.1565278 -329.96525 0 294800 -329.96525 -329.96525 0.10317037 0.093707733 0.098861348 0.11694204 -329.96525 0 294900 -329.96525 -329.96525 0.023077289 0.034673738 0.018406673 0.016151457 -329.96525 0 295000 -329.96525 -329.96525 -0.015095702 -0.030535111 0.024302881 -0.039054876 -329.96525 0 295100 -329.96525 -329.96525 -0.015692133 -0.038498703 -0.012783437 0.0042057405 -329.96525 0 295200 -329.96525 -329.96525 -0.0016260288 -0.0049980291 -0.016477268 0.016597211 -329.96525 0 295300 -329.96525 -329.96525 -0.00052008066 -0.00064223061 -0.00031428743 -0.00060372395 -329.96525 0 295400 -329.96525 -329.96525 6.1590749e-08 7.7983545e-07 1.122421e-06 -1.7174842e-06 -329.96525 0 295500 -329.96525 -329.96525 -5.3802142e-07 -7.5919614e-07 -9.917812e-08 -7.5569001e-07 -329.96525 0 295567 -329.96525 -329.96525 2.36611e-09 7.3803572e-09 2.2290956e-09 -2.5111227e-09 -329.96525 0 Loop time of 0.855373 on 1 procs for 1148 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.958238348 -329.965248964 -329.965248964 Force two-norm initial, final = 1.27652 1.10147e-11 Force max component initial, final = 1.2335 9.15452e-12 Final line search alpha, max atom move = 1 9.15452e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71403 | 0.71403 | 0.71403 | 0.0 | 83.48 Neigh | 0.033647 | 0.033647 | 0.033647 | 0.0 | 3.93 Comm | 0.0268 | 0.0268 | 0.0268 | 0.0 | 3.13 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.12 Other | | 0.07964 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295567 -330.04171 -330.04171 -364.33696 15.743567 -47.466954 -1061.2875 -330.04171 0 295600 -330.04958 -330.04958 48.909007 2.4647517 62.052064 82.210206 -330.04958 0 295700 -330.05005 -330.05005 5.0870372 10.86527 1.8407571 2.5550844 -330.05005 0 295800 -330.05005 -330.05005 0.64606618 1.8841662 -0.27769363 0.33172599 -330.05005 0 295900 -330.05005 -330.05005 0.88593406 2.2307999 -0.036961945 0.46396423 -330.05005 0 296000 -330.05005 -330.05005 -0.083242298 -0.1534525 -0.025218072 -0.071056323 -330.05005 0 296100 -330.05005 -330.05005 -0.065510317 -0.070212756 0.041075307 -0.1673935 -330.05005 0 296200 -330.05005 -330.05005 -0.0095223746 -0.022103771 -0.0018749803 -0.0045883727 -330.05005 0 296300 -330.05005 -330.05005 -0.00010999966 0.00092880116 -0.0014918609 0.0002330608 -330.05005 0 296400 -330.05005 -330.05005 -2.3171518e-06 3.0524996e-06 -7.4212546e-06 -2.5827004e-06 -330.05005 0 296500 -330.05005 -330.05005 -1.4384826e-07 -3.6226741e-07 -2.5444439e-07 1.8516702e-07 -330.05005 0 296534 -330.05005 -330.05005 -1.0211739e-08 -4.9370475e-09 -7.2222824e-09 -1.8475887e-08 -330.05005 0 Loop time of 0.726765 on 1 procs for 967 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041707825 -330.050051361 -330.050051361 Force two-norm initial, final = 1.36419 3.47209e-11 Force max component initial, final = 1.31664 2.29256e-11 Final line search alpha, max atom move = 1 2.29256e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60481 | 0.60481 | 0.60481 | 0.0 | 83.22 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 4.19 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 3.14 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.06764 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296534 -330.13051 -330.13051 -371.87723 5.6506425 -41.881286 -1079.401 -330.13051 0 296600 -330.1395 -330.1395 -4.9806826 -6.4902126 -3.8460876 -4.6057475 -330.1395 0 296700 -330.13961 -330.13961 0.075159413 -0.042305213 0.060729959 0.20705349 -330.13961 0 296800 -330.13961 -330.13961 0.41539001 0.68509081 -0.02718866 0.58826789 -330.13961 0 296900 -330.13961 -330.13961 0.20185265 0.56247498 0.27812353 -0.23504055 -330.13961 0 297000 -330.13961 -330.13961 -0.031997288 0.13947731 -0.17031107 -0.065158107 -330.13961 0 297100 -330.13961 -330.13961 -0.0025691328 0.0013056305 -0.003107183 -0.0059058461 -330.13961 0 297200 -330.13961 -330.13961 -7.9209715e-06 2.4164174e-05 0.00012017661 -0.0001681037 -330.13961 0 297300 -330.13961 -330.13961 1.5608314e-07 7.5349674e-08 9.2926071e-08 2.9997369e-07 -330.13961 0 297350 -330.13961 -330.13961 -4.1808795e-08 -3.9196901e-08 -5.4396151e-08 -3.1833334e-08 -330.13961 0 Loop time of 0.666965 on 1 procs for 816 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 = -330.130511923 -330.139612871 -330.139612871 Force two-norm initial, final = 1.38944 9.24279e-11 Force max component initial, final = 1.33866 6.74417e-11 Final line search alpha, max atom move = 1 6.74417e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54907 | 0.54907 | 0.54907 | 0.0 | 82.32 Neigh | 0.031851 | 0.031851 | 0.031851 | 0.0 | 4.78 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 3.14 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.12 Other | | 0.06417 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 297350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297350 -330.21911 -330.21911 -368.56143 -27.022608 -33.562038 -1045.0996 -330.21911 0 297400 -330.22806 -330.22806 17.722196 15.607576 17.740807 19.818206 -330.22806 0 297500 -330.22834 -330.22834 -0.35587529 -0.9921228 1.7799911 -1.8554942 -330.22834 0 297600 -330.22836 -330.22836 1.6095272 3.3689456 0.003981463 1.4556544 -330.22836 0 297700 -330.22836 -330.22836 0.094451209 0.032971412 0.31516212 -0.064779905 -330.22836 0 297800 -330.22836 -330.22836 0.016112323 0.0093188902 0.023597896 0.015420184 -330.22836 0 297900 -330.22836 -330.22836 0.0042868438 0.010214621 0.00033161265 0.0023142978 -330.22836 0 298000 -330.22836 -330.22836 0.0006774813 -0.0011306627 0.0011415093 0.0020215972 -330.22836 0 298022 -330.22836 -330.22836 0.00066450321 0.0032687977 -0.0023678471 0.0010925591 -330.22836 0 Loop time of 0.56434 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 = -330.219108001 -330.228358984 -330.228358984 Force two-norm initial, final = 1.34786 5.32607e-06 Force max component initial, final = 1.29571 4.05039e-06 Final line search alpha, max atom move = 1 4.05039e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45169 | 0.45169 | 0.45169 | 0.0 | 80.04 Neigh | 0.040827 | 0.040827 | 0.040827 | 0.0 | 7.23 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05264 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 101 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 : 298022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298022 -330.30121 -330.30121 -348.29807 -74.576066 -18.616112 -951.70202 -330.30121 0 298100 -330.30947 -330.30947 -13.499114 -36.602444 14.211277 -18.106176 -330.30947 0 298200 -330.30952 -330.30952 3.1365994 0.31224675 6.5972641 2.5002874 -330.30952 0 298300 -330.30953 -330.30953 0.4748722 0.27295766 0.36147335 0.7901856 -330.30953 0 298400 -330.30953 -330.30953 -0.17230952 -0.1891456 -0.44167577 0.11389281 -330.30953 0 298500 -330.30953 -330.30953 -0.0010734623 0.00085160142 -0.0065075452 0.0024355569 -330.30953 0 298562 -330.30953 -330.30953 -0.0020573054 -0.0021659079 0.0011318752 -0.0051378836 -330.30953 0 Loop time of 0.479014 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301208515 -330.309527225 -330.309527225 Force two-norm initial, final = 1.23211 7.56721e-06 Force max component initial, final = 1.17955 6.36951e-06 Final line search alpha, max atom move = 1 6.36951e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 79.60 Neigh | 0.035908 | 0.035908 | 0.035908 | 0.0 | 7.50 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.27 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.11 Other | | 0.04551 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298562 -330.36919 -330.36919 -291.29799 -114.33653 10.643738 -770.20118 -330.36919 0 298600 -330.37505 -330.37505 12.373471 15.678901 9.1350026 12.306511 -330.37505 0 298700 -330.37531 -330.37531 -0.80087059 -1.8379451 -0.064262721 -0.50040392 -330.37531 0 298800 -330.37532 -330.37532 -0.12457297 0.19173539 -0.48509476 -0.080359542 -330.37532 0 298900 -330.37532 -330.37532 0.15927683 -0.076926025 0.33329277 0.22146375 -330.37532 0 298995 -330.37532 -330.37532 -0.0021647803 -0.0076049046 0.00068347753 0.00042708629 -330.37532 0 Loop time of 0.391913 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369192457 -330.375319537 -330.375319537 Force two-norm initial, final = 1.00586 1.33231e-05 Force max component initial, final = 0.954321 9.41926e-06 Final line search alpha, max atom move = 1 9.41926e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29606 | 0.29606 | 0.29606 | 0.0 | 75.54 Neigh | 0.047577 | 0.047577 | 0.047577 | 0.0 | 12.14 Comm | 0.013307 | 0.013307 | 0.013307 | 0.0 | 3.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.11 Other | | 0.03446 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298995 -330.41544 -330.41544 -182.39838 -126.46199 53.659231 -474.39237 -330.41544 0 299000 -330.41693 -330.41693 -33.894249 350.11812 -541.70647 89.905613 -330.41693 0 299100 -330.4182 -330.4182 -0.0051410159 -0.40462343 -0.38002582 0.76922621 -330.4182 0 299200 -330.41821 -330.41821 0.4808679 0.034368298 0.26481907 1.1434163 -330.41821 0 299300 -330.41821 -330.41821 0.97046263 2.0645342 0.075487865 0.77136582 -330.41821 0 299400 -330.41821 -330.41821 -0.12153686 -0.21866792 -0.06550696 -0.080435717 -330.41821 0 299500 -330.41821 -330.41821 -0.0033866736 -0.0037855064 0.001742184 -0.0081166983 -330.41821 0 299533 -330.41821 -330.41821 0.014577764 0.011416989 0.021188085 0.01112822 -330.41821 0 Loop time of 0.45752 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415444539 -330.418207463 -330.418207463 Force two-norm initial, final = 0.638207 3.54279e-05 Force max component initial, final = 0.587649 2.6238e-05 Final line search alpha, max atom move = 1 2.6238e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3739 | 0.3739 | 0.3739 | 0.0 | 81.72 Neigh | 0.024166 | 0.024166 | 0.024166 | 0.0 | 5.28 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 3.31 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.04364 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 299533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299533 -330.43484 -330.43484 -31.758712 -111.12804 108.08507 -92.23317 -330.43484 0 299600 -330.43512 -330.43512 -3.8071165 -10.137704 0.31402351 -1.5976696 -330.43512 0 299700 -330.43513 -330.43513 0.97972109 1.166068 2.0526503 -0.27955501 -330.43513 0 299800 -330.43513 -330.43513 0.34693301 0.85113842 0.092623149 0.097037449 -330.43513 0 299900 -330.43513 -330.43513 -0.7694739 -0.65194155 -1.2907611 -0.36571907 -330.43513 0 300000 -330.43513 -330.43513 -0.41435318 -0.59794537 -0.69685857 0.0517444 -330.43513 0 300100 -330.43513 -330.43513 0.035723882 -0.095301885 0.11254993 0.089923601 -330.43513 0 300109 -330.43513 -330.43513 -0.032287471 -0.05417654 -0.021948829 -0.020737044 -330.43513 0 Loop time of 0.471798 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434837126 -330.435132376 -330.435132376 Force two-norm initial, final = 0.230863 9.82706e-05 Force max component initial, final = 0.137634 6.71046e-05 Final line search alpha, max atom move = 1 6.71046e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39857 | 0.39857 | 0.39857 | 0.0 | 84.48 Neigh | 0.01182 | 0.01182 | 0.01182 | 0.0 | 2.51 Comm | 0.01436 | 0.01436 | 0.01436 | 0.0 | 3.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.0463 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 300109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300109 -330.42636 -330.42636 123.3718 -107.35406 173.61522 303.85423 -330.42636 0 300200 -330.42723 -330.42723 -2.8757571 -10.694767 2.7903847 -0.72288863 -330.42723 0 300300 -330.42723 -330.42723 0.77447601 0.0017212296 0.5810708 1.740636 -330.42723 0 300400 -330.42723 -330.42723 0.97832312 -0.76480183 2.2503295 1.4494417 -330.42723 0 300500 -330.42723 -330.42723 -0.041282551 -0.15278621 0.13047569 -0.10153712 -330.42723 0 300600 -330.42723 -330.42723 -0.19235061 -0.43703506 -0.28266197 0.1426452 -330.42723 0 300700 -330.42723 -330.42723 -0.014951792 0.07830756 -0.093493635 -0.0296693 -330.42723 0 300800 -330.42723 -330.42723 -0.0014514187 -0.0012551521 -0.005726922 0.002627818 -330.42723 0 300900 -330.42723 -330.42723 8.911162e-08 3.7539588e-08 8.1439991e-08 1.4835528e-07 -330.42723 0 301000 -330.42723 -330.42723 -1.4219051e-08 4.5897956e-09 -1.8622268e-08 -2.862468e-08 -330.42723 0 301031 -330.42723 -330.42723 1.2592763e-08 3.7120589e-09 2.3860708e-08 1.0205522e-08 -330.42723 0 Loop time of 0.775793 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 = -330.426361334 -330.42723032 -330.42723032 Force two-norm initial, final = 0.467628 3.46217e-11 Force max component initial, final = 0.376315 2.95485e-11 Final line search alpha, max atom move = 1 2.95485e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65994 | 0.65994 | 0.65994 | 0.0 | 85.07 Neigh | 0.013494 | 0.013494 | 0.013494 | 0.0 | 1.74 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 3.04 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.13 Other | | 0.07757 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301031 -330.39624 -330.39624 206.17778 -130.50379 206.64518 542.39194 -330.39624 0 301100 -330.3986 -330.3986 -29.749384 -8.8247252 -41.102046 -39.32138 -330.3986 0 301200 -330.39864 -330.39864 -0.15157775 -0.060201903 -0.30647503 -0.088056326 -330.39864 0 301300 -330.39864 -330.39864 0.030869944 0.41835832 -0.02828852 -0.29745997 -330.39864 0 301400 -330.39864 -330.39864 0.0022243848 -0.28171363 0.15854097 0.12984582 -330.39864 0 301500 -330.39864 -330.39864 0.0023274628 0.0050819103 -0.0029510497 0.0048515277 -330.39864 0 301600 -330.39864 -330.39864 -8.4702987e-05 -6.9189316e-05 -0.00010718692 -7.7732728e-05 -330.39864 0 301700 -330.39864 -330.39864 1.0254313e-06 9.1874791e-07 1.4273496e-06 7.3019626e-07 -330.39864 0 301800 -330.39864 -330.39864 6.3982485e-09 1.018134e-08 -2.7256345e-09 1.173904e-08 -330.39864 0 301873 -330.39864 -330.39864 1.9782739e-09 2.9455692e-09 3.016207e-09 -2.6954451e-11 -330.39864 0 Loop time of 0.695672 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396244184 -330.398639361 -330.398639361 Force two-norm initial, final = 0.76352 6.31541e-12 Force max component initial, final = 0.671798 3.73573e-12 Final line search alpha, max atom move = 1 3.73573e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58345 | 0.58345 | 0.58345 | 0.0 | 83.87 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.12 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 3.09 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.12 Other | | 0.06799 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 301873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301873 -330.35431 -330.35431 193.69834 47.340179 0.37727862 533.37757 -330.35431 0 301900 -330.35642 -330.35642 24.067527 -1.5151217 71.445223 2.2724781 -330.35642 0 302000 -330.35653 -330.35653 -3.2798211 -4.2126635 -4.8805253 -0.74627471 -330.35653 0 302100 -330.35653 -330.35653 -1.3502642 0.12281759 -2.748418 -1.4251921 -330.35653 0 302200 -330.35654 -330.35654 -1.9460249 -4.2381342 -0.87526925 -0.72467134 -330.35654 0 302300 -330.35654 -330.35654 -0.21799435 -0.056511481 -0.18612477 -0.41134681 -330.35654 0 302340 -330.35654 -330.35654 -0.028983767 -0.030791073 -0.038929468 -0.01723076 -330.35654 0 Loop time of 0.399592 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354308296 -330.356536996 -330.356536996 Force two-norm initial, final = 0.692244 7.42247e-05 Force max component initial, final = 0.660724 4.82349e-05 Final line search alpha, max atom move = 1 4.82349e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3244 | 0.3244 | 0.3244 | 0.0 | 81.18 Neigh | 0.023797 | 0.023797 | 0.023797 | 0.0 | 5.96 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.21 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.12 Other | | 0.03797 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 302340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302340 -330.30455 -330.30455 259.38426 -137.07205 189.80858 725.41625 -330.30455 0 302400 -330.3084 -330.3084 -11.666818 -12.9655 -15.0039 -7.0310542 -330.3084 0 302500 -330.30845 -330.30845 0.56427089 0.68408901 0.94549503 0.06322863 -330.30845 0 302600 -330.30845 -330.30845 0.083338569 -0.078215162 0.066351697 0.26187917 -330.30845 0 302700 -330.30845 -330.30845 -0.69238048 -0.7522943 -0.54020099 -0.78464615 -330.30845 0 302800 -330.30845 -330.30845 0.10281525 0.13391797 0.10576761 0.068760183 -330.30845 0 302900 -330.30845 -330.30845 0.012844142 0.0031679807 0.021244686 0.014119761 -330.30845 0 303000 -330.30845 -330.30845 0.04736692 -0.025904982 -0.058772204 0.22677795 -330.30845 0 303100 -330.30845 -330.30845 -0.004563462 -0.005843781 -0.003237835 -0.0046087702 -330.30845 0 303200 -330.30845 -330.30845 -8.4718114e-06 2.3986684e-06 -6.7814313e-06 -2.1032671e-05 -330.30845 0 303274 -330.30845 -330.30845 -3.7419536e-06 -3.1722496e-06 -3.4748221e-06 -4.5787889e-06 -330.30845 0 Loop time of 0.787543 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.304549989 -330.308452575 -330.308452575 Force two-norm initial, final = 0.980543 1.008e-08 Force max component initial, final = 0.898723 5.67168e-09 Final line search alpha, max atom move = 1 5.67168e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64762 | 0.64762 | 0.64762 | 0.0 | 82.23 Neigh | 0.039318 | 0.039318 | 0.039318 | 0.0 | 4.99 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 3.13 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.13 Other | | 0.07476 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303274 -330.25146 -330.25146 255.56893 -143.1532 177.05887 732.80111 -330.25146 0 303300 -330.25512 -330.25512 2.9849515 -1.719564 13.46492 -2.7905014 -330.25512 0 303400 -330.25531 -330.25531 -0.81790943 -0.25043937 -0.62019028 -1.5830987 -330.25531 0 303500 -330.25531 -330.25531 0.70028103 1.3694311 0.62043307 0.11097897 -330.25531 0 303600 -330.25531 -330.25531 0.22769047 0.24098967 0.37729974 0.06478199 -330.25531 0 303700 -330.25531 -330.25531 -0.10117964 -0.32682974 0.034911552 -0.011620733 -330.25531 0 303800 -330.25531 -330.25531 -0.032928831 0.0087975245 -0.037304629 -0.070279388 -330.25531 0 303900 -330.25531 -330.25531 -0.030925928 -0.034636885 -0.060650464 0.0025095656 -330.25531 0 303902 -330.25531 -330.25531 -0.0086129421 0.02169082 -0.019105952 -0.028423694 -330.25531 0 Loop time of 0.548453 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 = -330.251461312 -330.255307278 -330.255307278 Force two-norm initial, final = 0.987092 5.28955e-05 Force max component initial, final = 0.908026 3.52143e-05 Final line search alpha, max atom move = 1 3.52143e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44077 | 0.44077 | 0.44077 | 0.0 | 80.37 Neigh | 0.037805 | 0.037805 | 0.037805 | 0.0 | 6.89 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 3.22 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.11 Other | | 0.05147 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303902 -330.19922 -330.19922 241.05249 -124.38335 159.82838 687.71245 -330.19922 0 304000 -330.20248 -330.20248 -3.477287 -3.9510407 -5.0342483 -1.4465719 -330.20248 0 304100 -330.20249 -330.20249 0.90038018 1.4914856 -0.090074351 1.2997293 -330.20249 0 304200 -330.20249 -330.20249 -0.13111002 0.1138817 -0.017232508 -0.48997925 -330.20249 0 304300 -330.20249 -330.20249 -0.029565368 -0.021925533 0.02105731 -0.08782788 -330.20249 0 304400 -330.20249 -330.20249 -0.00022395442 -0.00023551538 -0.00027099309 -0.00016535478 -330.20249 0 304500 -330.20249 -330.20249 -3.1632941e-06 1.2331501e-05 -1.1960207e-05 -9.8611764e-06 -330.20249 0 304600 -330.20249 -330.20249 -8.003493e-07 4.06204e-06 -7.8712759e-07 -5.6759603e-06 -330.20249 0 304700 -330.20249 -330.20249 -2.7705976e-08 6.6185729e-08 5.446171e-08 -2.0376537e-07 -330.20249 0 304714 -330.20249 -330.20249 -4.7790482e-08 -5.5292769e-08 -4.6230573e-08 -4.1848104e-08 -330.20249 0 Loop time of 0.665928 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.199215401 -330.202486451 -330.202486451 Force two-norm initial, final = 0.921929 1.09263e-10 Force max component initial, final = 0.852301 6.85518e-11 Final line search alpha, max atom move = 1 6.85518e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55203 | 0.55203 | 0.55203 | 0.0 | 82.90 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 4.45 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 3.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.13 Other | | 0.06254 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 304714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304714 -330.15175 -330.15175 217.33351 -90.069864 136.38666 605.68372 -330.15175 0 304800 -330.15426 -330.15426 1.7110287 -3.683937 7.6213531 1.19567 -330.15426 0 304900 -330.15427 -330.15427 0.4480342 0.16934274 0.33451285 0.840247 -330.15427 0 305000 -330.15427 -330.15427 0.59857138 1.4111439 0.28143179 0.10313846 -330.15427 0 305100 -330.15427 -330.15427 0.033433149 0.032867653 0.0034790451 0.063952748 -330.15427 0 305129 -330.15427 -330.15427 -0.00047267793 -0.0048266023 0.0038203407 -0.00041177222 -330.15427 0 Loop time of 0.362447 on 1 procs for 415 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 = -330.151752263 -330.15427005 -330.15427005 Force two-norm initial, final = 0.806868 1.12842e-05 Force max component initial, final = 0.75076 5.98456e-06 Final line search alpha, max atom move = 1 5.98456e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29046 | 0.29046 | 0.29046 | 0.0 | 80.14 Neigh | 0.026605 | 0.026605 | 0.026605 | 0.0 | 7.34 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 3.20 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.11 Other | | 0.0333 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 305129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305129 -330.1121 -330.1121 184.39918 -51.05549 108.59347 495.65957 -330.1121 0 305200 -330.11375 -330.11375 1.0839151 1.0417233 -0.033746111 2.243768 -330.11375 0 305300 -330.11377 -330.11377 0.078471213 -0.80838921 -0.78992847 1.8337313 -330.11377 0 305400 -330.11377 -330.11377 0.015560261 0.012593114 0.00011829166 0.033969378 -330.11377 0 305500 -330.11377 -330.11377 0.0017269505 0.003730723 0.003339523 -0.0018893944 -330.11377 0 305524 -330.11377 -330.11377 0.00011341937 0.00034641529 0.0003515396 -0.00035769677 -330.11377 0 Loop time of 0.34411 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112095136 -330.113772447 -330.113772447 Force two-norm initial, final = 0.656075 1.0562e-06 Force max component initial, final = 0.614482 4.43417e-07 Final line search alpha, max atom move = 1 4.43417e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27863 | 0.27863 | 0.27863 | 0.0 | 80.97 Neigh | 0.021539 | 0.021539 | 0.021539 | 0.0 | 6.26 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 3.17 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.12 Other | | 0.03253 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305524 -330.08202 -330.08202 141.83666 -17.056422 78.09991 364.46649 -330.08202 0 305600 -330.08292 -330.08292 0.49959817 1.2940368 1.2266143 -1.0218566 -330.08292 0 305700 -330.08293 -330.08293 -0.69244578 -0.75870009 -0.72967978 -0.58895747 -330.08293 0 305800 -330.08293 -330.08293 -0.20156279 0.090010529 -0.51290703 -0.18179186 -330.08293 0 305900 -330.08293 -330.08293 0.52225295 0.36262477 1.1539407 0.050193403 -330.08293 0 306000 -330.08293 -330.08293 0.037107554 0.12845668 0.076197631 -0.093331654 -330.08293 0 306100 -330.08293 -330.08293 0.0069208968 0.0035924334 0.00590865 0.011261607 -330.08293 0 306200 -330.08293 -330.08293 0.0036765243 0.0019242589 -0.0014457634 0.010551077 -330.08293 0 306300 -330.08293 -330.08293 1.7328788e-06 -5.3619487e-05 -4.4576795e-05 0.00010339492 -330.08293 0 306305 -330.08293 -330.08293 -3.5602521e-05 -3.83931e-05 -3.9801314e-05 -2.8613147e-05 -330.08293 0 Loop time of 0.649717 on 1 procs for 781 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 = -330.082018221 -330.08293064 -330.08293064 Force two-norm initial, final = 0.479971 8.40724e-08 Force max component initial, final = 0.451903 4.93549e-08 Final line search alpha, max atom move = 1 4.93549e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54511 | 0.54511 | 0.54511 | 0.0 | 83.90 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 3.27 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 3.03 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.06274 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306305 -330.06261 -330.06261 92.983857 4.9985568 46.577283 227.37573 -330.06261 0 306400 -330.06297 -330.06297 0.1771776 -3.7615403 0.70752445 3.5855487 -330.06297 0 306500 -330.06297 -330.06297 -0.073555414 0.31074208 -0.31723019 -0.21417813 -330.06297 0 306600 -330.06297 -330.06297 -0.0035278416 0.014261789 -0.015679331 -0.0091659828 -330.06297 0 306700 -330.06297 -330.06297 0.0021090767 0.0034399455 0.00021733609 0.0026699483 -330.06297 0 306772 -330.06297 -330.06297 0.00015627465 0.0022152106 0.00032909673 -0.0020754834 -330.06297 0 Loop time of 0.41896 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062612604 -330.062966965 -330.062966965 Force two-norm initial, final = 0.298527 3.79552e-06 Force max component initial, final = 0.281953 2.74716e-06 Final line search alpha, max atom move = 1 2.74716e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3457 | 0.3457 | 0.3457 | 0.0 | 82.51 Neigh | 0.019717 | 0.019717 | 0.019717 | 0.0 | 4.71 Comm | 0.012939 | 0.012939 | 0.012939 | 0.0 | 3.09 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.12 Other | | 0.04001 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 306772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306772 -330.05461 -330.05461 32.668584 4.1895899 13.864917 79.951246 -330.05461 0 306800 -330.05466 -330.05466 2.2761008 0.3163916 4.3609721 2.1509386 -330.05466 0 306900 -330.05466 -330.05466 1.0071661 2.7118685 0.5398258 -0.23019591 -330.05466 0 307000 -330.05466 -330.05466 0.90287532 0.080275297 1.9107496 0.71760108 -330.05466 0 307100 -330.05466 -330.05466 -0.56942873 -0.79998109 -0.68668518 -0.22161993 -330.05466 0 307200 -330.05466 -330.05466 -0.10735389 -0.12153457 -0.10155684 -0.098970261 -330.05466 0 307300 -330.05466 -330.05466 0.065175428 0.058937767 0.062087019 0.074501498 -330.05466 0 307393 -330.05466 -330.05466 0.012328198 0.009552415 0.037594782 -0.010162602 -330.05466 0 Loop time of 0.524681 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05460955 -330.054661037 -330.054661037 Force two-norm initial, final = 0.104967 5.09238e-05 Force max component initial, final = 0.0991493 4.66237e-05 Final line search alpha, max atom move = 1 4.66237e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4496 | 0.4496 | 0.4496 | 0.0 | 85.69 Neigh | 0.0072076 | 0.0072076 | 0.0072076 | 0.0 | 1.37 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 2.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.12 Other | | 0.05161 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307393 -330.05822 -330.05822 -31.863099 -9.4909531 -17.256357 -68.841988 -330.05822 0 307400 -330.05826 -330.05826 0.45495264 -0.67621023 4.4038373 -2.3627691 -330.05826 0 307500 -330.05827 -330.05827 -0.1783734 -0.35849186 1.8611251 -2.0377535 -330.05827 0 307600 -330.05827 -330.05827 -0.7096063 5.1406015e-05 -1.0493043 -1.079566 -330.05827 0 307700 -330.05827 -330.05827 -0.066091998 -0.089988397 0.076925819 -0.18521341 -330.05827 0 307800 -330.05827 -330.05827 0.0058513673 0.040227073 0.038066313 -0.060739285 -330.05827 0 307900 -330.05827 -330.05827 1.7118803e-05 0.00010144327 0.0010430629 -0.0010931498 -330.05827 0 308000 -330.05827 -330.05827 2.4909672e-05 0.00015691389 -0.00015923527 7.70504e-05 -330.05827 0 308100 -330.05827 -330.05827 5.7928594e-08 5.435603e-07 9.2829641e-07 -1.2980709e-06 -330.05827 0 308200 -330.05827 -330.05827 2.0258456e-07 2.297669e-07 1.4137449e-07 2.3661228e-07 -330.05827 0 308258 -330.05827 -330.05827 -7.2304844e-09 -3.528421e-08 2.2381062e-08 -8.7883055e-09 -330.05827 0 Loop time of 0.687163 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058221071 -330.058273528 -330.058273528 Force two-norm initial, final = 0.0940267 5.41997e-11 Force max component initial, final = 0.0853748 4.3757e-11 Final line search alpha, max atom move = 1 4.3757e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59344 | 0.59344 | 0.59344 | 0.0 | 86.36 Neigh | 0.005537 | 0.005537 | 0.005537 | 0.0 | 0.81 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 2.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.06697 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 308258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308258 -330.07321 -330.07321 -89.772605 -9.9931057 -48.080648 -211.24406 -330.07321 0 308300 -330.07356 -330.07356 0.73266829 3.1396517 -0.89764169 -0.044005155 -330.07356 0 308400 -330.07356 -330.07356 0.77192802 1.4123853 0.59072252 0.31267626 -330.07356 0 308500 -330.07356 -330.07356 0.088393268 -0.019607966 -0.027679037 0.31246681 -330.07356 0 308600 -330.07356 -330.07356 -0.26382644 -0.7688913 0.48049674 -0.50308477 -330.07356 0 308700 -330.07356 -330.07356 -0.049101744 0.059703391 -0.080314356 -0.12669427 -330.07356 0 308800 -330.07356 -330.07356 -0.0079313478 0.0029446118 -0.010200761 -0.016537894 -330.07356 0 308814 -330.07356 -330.07356 -0.0066620743 -0.010109561 0.0069376076 -0.016814269 -330.07356 0 Loop time of 0.461966 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073209646 -330.073564502 -330.073564502 Force two-norm initial, final = 0.280178 4.78924e-05 Force max component initial, final = 0.261968 2.08519e-05 Final line search alpha, max atom move = 1 2.08519e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38799 | 0.38799 | 0.38799 | 0.0 | 83.99 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 3.16 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04462 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308814 -330.09895 -330.09895 -140.33971 7.1487125 -79.97225 -348.1956 -330.09895 0 308900 -330.09985 -330.09985 -1.5424164 -3.2895596 -1.3682655 0.030575991 -330.09985 0 309000 -330.09986 -330.09986 -0.30429795 -0.10802047 -0.22335467 -0.58151872 -330.09986 0 309100 -330.09986 -330.09986 -0.34091379 -1.1128531 0.22127311 -0.13116141 -330.09986 0 309200 -330.09986 -330.09986 0.25425223 -0.0070970817 0.4657276 0.30412617 -330.09986 0 309300 -330.09986 -330.09986 0.012835782 0.012180943 -0.007049184 0.033375587 -330.09986 0 309400 -330.09986 -330.09986 0.00056572172 0.0010094519 0.0022892912 -0.0016015779 -330.09986 0 309500 -330.09986 -330.09986 0.00039125998 0.00014687266 0.00051502499 0.00051188229 -330.09986 0 309586 -330.09986 -330.09986 -3.4577239e-06 -3.761431e-06 -8.4738659e-07 -5.7643541e-06 -330.09986 0 Loop time of 0.648528 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098948846 -330.099856337 -330.099856337 Force two-norm initial, final = 0.460362 8.81889e-09 Force max component initial, final = 0.431773 7.14824e-09 Final line search alpha, max atom move = 1 7.14824e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54645 | 0.54645 | 0.54645 | 0.0 | 84.26 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.02 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 3.03 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.12 Other | | 0.06195 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 309586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309586 -330.13448 -330.13448 -181.84531 34.358367 -108.18799 -471.70632 -330.13448 0 309600 -330.13594 -330.13594 -33.639721 -27.802708 -86.026743 12.910289 -330.13594 0 309700 -330.13615 -330.13615 -2.1068201 -2.1403141 -2.2291602 -1.950986 -330.13615 0 309800 -330.13616 -330.13616 -0.24608003 -0.1607489 -0.33765426 -0.23983693 -330.13616 0 309900 -330.13616 -330.13616 -0.21448415 -0.3121328 -0.51435713 0.18303747 -330.13616 0 310000 -330.13616 -330.13616 -0.0071146536 -0.0068024372 -0.0070107183 -0.0075308053 -330.13616 0 310100 -330.13616 -330.13616 -7.178178e-05 -0.00019357306 0.0012801744 -0.0013019466 -330.13616 0 310200 -330.13616 -330.13616 -1.1236368e-05 -0.00012873308 0.00011127481 -1.6250835e-05 -330.13616 0 310300 -330.13616 -330.13616 3.5464834e-08 -6.6319614e-07 -4.9352418e-07 1.2631148e-06 -330.13616 0 310400 -330.13616 -330.13616 -1.0597989e-09 -5.7586246e-09 -2.8112251e-10 2.8603504e-09 -330.13616 0 310500 -330.13616 -330.13616 3.2060558e-09 4.2628047e-10 5.0793616e-09 4.1125253e-09 -330.13616 0 310520 -330.13616 -330.13616 1.4941235e-09 6.5253356e-10 2.8782992e-09 9.5153774e-10 -330.13616 0 Loop time of 0.811183 on 1 procs for 934 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 = -330.134478339 -330.136155704 -330.136155704 Force two-norm initial, final = 0.624014 5.19079e-12 Force max component initial, final = 0.584866 3.56832e-12 Final line search alpha, max atom move = 1 3.56832e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68127 | 0.68127 | 0.68127 | 0.0 | 83.98 Neigh | 0.025273 | 0.025273 | 0.025273 | 0.0 | 3.12 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 3.04 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.12 Other | | 0.07875 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310520 -330.17833 -330.17833 -210.81678 70.239737 -128.57767 -574.1124 -330.17833 0 310600 -330.18083 -330.18083 -16.534538 -21.872805 -3.6098803 -24.120927 -330.18083 0 310700 -330.18088 -330.18088 -0.43681738 0.45409166 8.2122672 -9.976811 -330.18088 0 310800 -330.18088 -330.18088 0.17161403 0.14453643 0.066491859 0.30381382 -330.18088 0 310900 -330.18088 -330.18088 -0.00043700654 0.093022413 0.064567435 -0.15890087 -330.18088 0 311000 -330.18088 -330.18088 0.04499777 0.18366604 -0.045191133 -0.0034815955 -330.18088 0 311100 -330.18088 -330.18088 0.0044639928 -0.0072202862 0.010841236 0.0097710286 -330.18088 0 311200 -330.18088 -330.18088 0.0039596562 0.0014965546 0.0073113008 0.0030711134 -330.18088 0 311300 -330.18088 -330.18088 -3.4007009e-06 -9.6680092e-07 -5.9096784e-06 -3.3256233e-06 -330.18088 0 311400 -330.18088 -330.18088 -4.3936403e-08 -4.3638372e-08 -3.8428887e-08 -4.9741951e-08 -330.18088 0 311458 -330.18088 -330.18088 -5.2272303e-09 -2.7007887e-09 -7.6832458e-09 -5.2976563e-09 -330.18088 0 Loop time of 0.840788 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178332788 -330.180880665 -330.180880665 Force two-norm initial, final = 0.76124 1.39799e-11 Force max component initial, final = 0.711731 9.52361e-12 Final line search alpha, max atom move = 1 9.52361e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6917 | 0.6917 | 0.6917 | 0.0 | 82.27 Neigh | 0.040983 | 0.040983 | 0.040983 | 0.0 | 4.87 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 3.12 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.12 Other | | 0.08076 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311458 -330.22801 -330.22801 -234.18665 99.887199 -148.71121 -653.73595 -330.22801 0 311500 -330.23115 -330.23115 -27.367545 -73.783966 25.440385 -33.759055 -330.23115 0 311600 -330.23134 -330.23134 9.0330619 12.600621 7.869402 6.6291632 -330.23134 0 311700 -330.23134 -330.23134 1.5655389 0.70969753 1.4365603 2.5503588 -330.23134 0 311800 -330.23135 -330.23135 0.37290131 1.000252 0.12775839 -0.0093064198 -330.23135 0 311900 -330.23135 -330.23135 0.24186898 -0.1619583 0.54427458 0.34329065 -330.23135 0 312000 -330.23135 -330.23135 0.26642128 0.56950614 0.25327403 -0.023516338 -330.23135 0 312100 -330.23135 -330.23135 0.16991067 0.065308283 0.18373508 0.26068865 -330.23135 0 312200 -330.23135 -330.23135 0.06142635 0.04347901 0.082092164 0.058707877 -330.23135 0 312300 -330.23135 -330.23135 -0.00075084083 -0.00035879397 -0.0010887091 -0.00080501944 -330.23135 0 312400 -330.23135 -330.23135 -1.5574853e-05 -1.4297287e-05 -3.7369079e-05 4.941808e-06 -330.23135 0 312476 -330.23135 -330.23135 1.6602608e-07 -2.288409e-07 2.124267e-07 5.1449245e-07 -330.23135 0 Loop time of 0.876967 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.228013755 -330.231347818 -330.231347818 Force two-norm initial, final = 0.869829 1.92916e-09 Force max component initial, final = 0.810294 6.37806e-10 Final line search alpha, max atom move = 1 6.37806e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72657 | 0.72657 | 0.72657 | 0.0 | 82.85 Neigh | 0.038722 | 0.038722 | 0.038722 | 0.0 | 4.42 Comm | 0.027035 | 0.027035 | 0.027035 | 0.0 | 3.08 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.12 Other | | 0.08342 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312476 -330.27974 -330.27974 -248.25963 115.72427 -166.2714 -694.23178 -330.27974 0 312500 -330.28318 -330.28318 -29.540395 -1.0546736 -76.864008 -10.702503 -330.28318 0 312600 -330.28356 -330.28356 -25.626448 -42.249673 -37.969319 3.3396478 -330.28356 0 312700 -330.28361 -330.28361 -1.4672154 1.2234276 -1.1306631 -4.4944107 -330.28361 0 312800 -330.28361 -330.28361 -0.37558736 -1.3654097 0.27743062 -0.038783001 -330.28361 0 312900 -330.28361 -330.28361 -0.47365231 -0.9899702 0.72622114 -1.1572079 -330.28361 0 313000 -330.28361 -330.28361 -0.030891648 -0.034912073 -0.030107727 -0.027655144 -330.28361 0 313100 -330.28361 -330.28361 -0.0024529897 0.0051255648 -0.0070320049 -0.0054525289 -330.28361 0 313200 -330.28361 -330.28361 2.8947228e-06 2.684917e-06 2.4437708e-06 3.5554806e-06 -330.28361 0 313254 -330.28361 -330.28361 3.7330708e-07 4.4856592e-07 2.1969201e-07 4.5166332e-07 -330.28361 0 Loop time of 0.70076 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279742132 -330.283614424 -330.283614424 Force two-norm initial, final = 0.927526 8.38845e-10 Force max component initial, final = 0.860329 5.59828e-10 Final line search alpha, max atom move = 1 5.59828e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5479 | 0.5479 | 0.5479 | 0.0 | 78.19 Neigh | 0.066371 | 0.066371 | 0.066371 | 0.0 | 9.47 Comm | 0.022944 | 0.022944 | 0.022944 | 0.0 | 3.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.11 Other | | 0.06262 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313254 -330.32844 -330.32844 -240.68842 122.10791 -174.52229 -669.65086 -330.32844 0 313300 -330.33198 -330.33198 -45.460189 -12.242852 -111.78228 -12.355438 -330.33198 0 313400 -330.33221 -330.33221 -16.243324 -26.31015 -24.128572 1.708748 -330.33221 0 313500 -330.33225 -330.33225 -4.2007537 -6.7867376 -1.584159 -4.2313646 -330.33225 0 313600 -330.33225 -330.33225 0.14633101 -0.46548894 -0.093372303 0.99785428 -330.33225 0 313700 -330.33225 -330.33225 0.011491573 -0.029913042 0.0030460454 0.061341716 -330.33225 0 313800 -330.33225 -330.33225 0.10304381 0.12777047 -0.0094941665 0.19085511 -330.33225 0 313900 -330.33225 -330.33225 -0.06376265 -0.18749788 -0.055811562 0.052021496 -330.33225 0 314000 -330.33225 -330.33225 0.036315169 0.037771946 0.035510336 0.035663225 -330.33225 0 314100 -330.33225 -330.33225 5.5848713e-05 9.3684349e-06 6.4390853e-06 0.00015173862 -330.33225 0 314200 -330.33225 -330.33225 3.1811056e-06 -1.6532007e-05 1.3716084e-05 1.235924e-05 -330.33225 0 314300 -330.33225 -330.33225 -7.0362571e-07 -7.4828372e-07 -8.6578557e-07 -4.9680783e-07 -330.33225 0 314399 -330.33225 -330.33225 -1.6459052e-09 -1.0628127e-08 1.8800842e-09 3.8103268e-09 -330.33225 0 Loop time of 1.00873 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328436765 -330.332248072 -330.332248072 Force two-norm initial, final = 0.901493 1.54449e-11 Force max component initial, final = 0.829699 1.31617e-11 Final line search alpha, max atom move = 1 1.31617e-11 Iterations, force evaluations = 1145 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82113 | 0.82113 | 0.82113 | 0.0 | 81.40 Neigh | 0.058648 | 0.058648 | 0.058648 | 0.0 | 5.81 Comm | 0.032478 | 0.032478 | 0.032478 | 0.0 | 3.22 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.12 Other | | 0.09501 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 158 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314399 -330.36716 -330.36716 -209.51556 115.60832 -174.43672 -569.71827 -330.36716 0 314400 -330.36731 -330.36731 177.84038 337.68573 173.37283 22.462588 -330.36731 0 314500 -330.3701 -330.3701 -0.89985193 -1.4743184 -1.3323285 0.10709109 -330.3701 0 314600 -330.37014 -330.37014 -0.0037114863 -0.020231641 -0.18076258 0.18985976 -330.37014 0 314700 -330.37014 -330.37014 0.092580363 -0.027320029 0.081607364 0.22345376 -330.37014 0 314800 -330.37014 -330.37014 0.023602644 0.01562019 0.028010655 0.027177088 -330.37014 0 314900 -330.37014 -330.37014 -0.0044752236 0.001452691 -0.020706115 0.0058277532 -330.37014 0 315000 -330.37014 -330.37014 -0.0018096626 0.0032971375 -0.0045357535 -0.0041903718 -330.37014 0 315100 -330.37014 -330.37014 -0.00050696343 -0.00054830794 -0.00052418974 -0.0004483926 -330.37014 0 315200 -330.37014 -330.37014 -3.2046735e-07 -3.6725063e-07 -4.1637393e-07 -1.777775e-07 -330.37014 0 315294 -330.37014 -330.37014 -3.3775709e-08 -4.3996915e-08 -2.1963139e-08 -3.5367074e-08 -330.37014 0 Loop time of 0.771935 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367155713 -330.370137153 -330.370137153 Force two-norm initial, final = 0.778699 7.53658e-11 Force max component initial, final = 0.705747 5.44754e-11 Final line search alpha, max atom move = 1 5.44754e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62876 | 0.62876 | 0.62876 | 0.0 | 81.45 Neigh | 0.046342 | 0.046342 | 0.046342 | 0.0 | 6.00 Comm | 0.024241 | 0.024241 | 0.024241 | 0.0 | 3.14 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.12 Other | | 0.07147 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315294 -330.3879 -330.3879 -134.79648 109.89832 -153.11589 -361.17187 -330.3879 0 315300 -330.38897 -330.38897 14.507316 74.472171 -47.925045 16.974822 -330.38897 0 315400 -330.38933 -330.38933 12.168906 12.673354 5.430487 18.402877 -330.38933 0 315500 -330.38934 -330.38934 0.16989064 0.16270057 0.10505857 0.24191278 -330.38934 0 315600 -330.38934 -330.38934 0.13312285 0.14370679 0.092272505 0.16338927 -330.38934 0 315700 -330.38934 -330.38934 0.0054209035 0.028036326 -0.0150313 0.0032576843 -330.38934 0 315774 -330.38934 -330.38934 -0.00033383888 0.0028615898 -0.0053958534 0.001532747 -330.38934 0 Loop time of 0.410848 on 1 procs for 480 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 = -330.387900213 -330.389340491 -330.389340491 Force two-norm initial, final = 0.522339 7.85336e-06 Force max component initial, final = 0.447331 6.68328e-06 Final line search alpha, max atom move = 1 6.68328e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33253 | 0.33253 | 0.33253 | 0.0 | 80.94 Neigh | 0.026571 | 0.026571 | 0.026571 | 0.0 | 6.47 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 3.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.03804 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315774 -330.38359 -330.38359 10.189914 125.37424 -105.65743 10.852933 -330.38359 0 315800 -330.3838 -330.3838 -1.6925966 -6.8599336 -3.759115 5.5412587 -330.3838 0 315900 -330.38382 -330.38382 2.7369819 3.4748184 2.7044916 2.0316356 -330.38382 0 316000 -330.38382 -330.38382 -0.96593665 -0.82758842 -2.1464869 0.076265371 -330.38382 0 316100 -330.38382 -330.38382 -0.2767948 0.030004345 -0.21908925 -0.6412995 -330.38382 0 316200 -330.38383 -330.38383 -1.3372095 -2.7665708 -0.46741204 -0.77764561 -330.38383 0 316300 -330.38383 -330.38383 0.0048336293 0.0098721737 0.0086990754 -0.004070361 -330.38383 0 316387 -330.38383 -330.38383 0.0028818541 0.002673133 0.0029593875 0.0030130418 -330.38383 0 Loop time of 0.517862 on 1 procs for 613 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 = -330.383588212 -330.383825169 -330.383825169 Force two-norm initial, final = 0.210003 6.47458e-06 Force max component initial, final = 0.155264 3.7314e-06 Final line search alpha, max atom move = 1 3.7314e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 83.95 Neigh | 0.017416 | 0.017416 | 0.017416 | 0.0 | 3.36 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 3.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.13 Other | | 0.04942 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 316387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316387 -330.34912 -330.34912 248.8141 190.3208 -43.031337 599.15285 -330.34912 0 316400 -330.35164 -330.35164 14.419618 -8.9872687 26.248112 25.998011 -330.35164 0 316500 -330.35204 -330.35204 -1.484399 -0.93667167 0.64771595 -4.1642413 -330.35204 0 316600 -330.35205 -330.35205 0.034848994 0.039863479 -0.20850732 0.27319082 -330.35205 0 316700 -330.35205 -330.35205 0.065782699 -0.078773685 0.027672783 0.248449 -330.35205 0 316800 -330.35205 -330.35205 -0.7407669 -0.25221344 -0.4355049 -1.5345824 -330.35205 0 316900 -330.35205 -330.35205 0.019137396 -0.10240856 0.020600101 0.13922064 -330.35205 0 316921 -330.35205 -330.35205 -0.0009086485 0.0030274291 0.0019831177 -0.0077364923 -330.35205 0 Loop time of 0.462897 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349115189 -330.352046503 -330.352046503 Force two-norm initial, final = 0.809622 1.86515e-05 Force max component initial, final = 0.741998 9.57978e-06 Final line search alpha, max atom move = 1 9.57978e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3719 | 0.3719 | 0.3719 | 0.0 | 80.34 Neigh | 0.033601 | 0.033601 | 0.033601 | 0.0 | 7.26 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 3.17 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.11 Other | | 0.0421 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 316921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316921 -330.29019 -330.29019 387.54025 175.98927 2.9170923 983.71438 -330.29019 0 317000 -330.29702 -330.29702 -13.755819 -3.3162078 -40.737528 2.7862782 -330.29702 0 317100 -330.29708 -330.29708 -10.117987 -7.9554797 -16.959191 -5.4392901 -330.29708 0 317200 -330.29708 -330.29708 1.1498138 3.1283357 0.34126323 -0.020157425 -330.29708 0 317300 -330.29708 -330.29708 0.60916896 -0.24758286 1.4939134 0.58117632 -330.29708 0 317400 -330.29708 -330.29708 0.013871748 0.0037139964 0.014473215 0.023428032 -330.29708 0 317500 -330.29708 -330.29708 0.0022350761 0.0052328345 0.0024482371 -0.00097584314 -330.29708 0 317600 -330.29708 -330.29708 0.00016073391 -9.842885e-06 0.00014875194 0.00034329267 -330.29708 0 317619 -330.29708 -330.29708 -0.00079983844 0.00016536485 -0.00081918543 -0.0017456947 -330.29708 0 Loop time of 0.606169 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290188733 -330.297079944 -330.297079944 Force two-norm initial, final = 1.2857 2.40077e-06 Force max component initial, final = 1.21848 2.16187e-06 Final line search alpha, max atom move = 1 2.16187e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49318 | 0.49318 | 0.49318 | 0.0 | 81.36 Neigh | 0.037283 | 0.037283 | 0.037283 | 0.0 | 6.15 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 3.14 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05583 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317619 -330.21671 -330.21671 435.43009 107.81597 30.377805 1168.0965 -330.21671 0 317700 -330.22582 -330.22582 -8.4351341 -23.412885 -3.0375665 1.1450489 -330.22582 0 317800 -330.22594 -330.22594 2.7585066 10.006521 -3.3485979 1.6175964 -330.22594 0 317900 -330.22594 -330.22594 1.3673197 0.019018224 0.88311775 3.1998232 -330.22594 0 318000 -330.22594 -330.22594 -1.3577458 -1.7130984 -0.43605272 -1.9240863 -330.22594 0 318100 -330.22594 -330.22594 -0.27714633 -0.44047201 -0.072921936 -0.31804503 -330.22594 0 318200 -330.22594 -330.22594 -0.0085822896 -0.013434347 -0.0024706925 -0.0098418296 -330.22594 0 318241 -330.22594 -330.22594 0.0029134555 0.010854448 -0.0032530255 0.0011389436 -330.22594 0 Loop time of 0.557533 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216706124 -330.22594172 -330.22594172 Force two-norm initial, final = 1.51099 1.58333e-05 Force max component initial, final = 1.44726 1.34554e-05 Final line search alpha, max atom move = 1 1.34554e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44252 | 0.44252 | 0.44252 | 0.0 | 79.37 Neigh | 0.045362 | 0.045362 | 0.045362 | 0.0 | 8.14 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.12 Other | | 0.05084 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318241 -330.13597 -330.13597 440.30362 35.855177 45.434356 1239.6213 -330.13597 0 318300 -330.14577 -330.14577 -58.830336 -56.699554 -101.22876 -18.562699 -330.14577 0 318400 -330.146 -330.146 -3.1916308 -10.439675 -0.42580103 1.2905833 -330.146 0 318500 -330.146 -330.146 -0.35586757 -0.4527836 -0.057654971 -0.55716413 -330.146 0 318600 -330.146 -330.146 -0.20945556 0.067655487 -0.49958776 -0.19643441 -330.146 0 318700 -330.146 -330.146 0.0029270385 -0.26919507 0.20493906 0.073037133 -330.146 0 318800 -330.146 -330.146 -0.0093241712 -0.0095450856 -0.012178172 -0.0062492554 -330.146 0 318847 -330.146 -330.146 0.0090316771 -0.0044983447 0.01113853 0.020454846 -330.146 0 Loop time of 0.558367 on 1 procs for 606 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 = -330.135973084 -330.146000639 -330.146000639 Force two-norm initial, final = 1.59771 4.84593e-05 Force max component initial, final = 1.53634 2.53447e-05 Final line search alpha, max atom move = 1 2.53447e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44283 | 0.44283 | 0.44283 | 0.0 | 79.31 Neigh | 0.045801 | 0.045801 | 0.045801 | 0.0 | 8.20 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.11 Other | | 0.05077 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 107 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318847 -330.05399 -330.05399 418.42717 -23.2007 46.649926 1231.8323 -330.05399 0 318900 -330.0634 -330.0634 2.3339712 -0.53087661 0.34674054 7.1860496 -330.0634 0 319000 -330.06366 -330.06366 -1.2960845 1.343111 -4.1430295 -1.0883351 -330.06366 0 319100 -330.06367 -330.06367 -0.86947543 -0.11852005 -1.3426162 -1.1472901 -330.06367 0 319200 -330.06367 -330.06367 -2.235212 -4.9190034 2.3704998 -4.1571325 -330.06367 0 319300 -330.06367 -330.06367 -0.14713966 -0.32016876 0.015673925 -0.13692414 -330.06367 0 319400 -330.06367 -330.06367 -0.029309728 -0.044804187 -0.02839791 -0.014727087 -330.06367 0 319500 -330.06367 -330.06367 -0.084586737 -0.0058014151 -0.12072996 -0.12722884 -330.06367 0 319600 -330.06367 -330.06367 -0.0046305306 0.0054725399 -0.019654429 0.00029029724 -330.06367 0 319678 -330.06367 -330.06367 -4.6972203e-05 0.0013001909 -0.0021812051 0.00074009757 -330.06367 0 Loop time of 0.709494 on 1 procs for 831 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 = -330.053986323 -330.063666283 -330.063666283 Force two-norm initial, final = 1.58663 3.29363e-06 Force max component initial, final = 1.52715 2.70488e-06 Final line search alpha, max atom move = 1 2.70488e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58495 | 0.58495 | 0.58495 | 0.0 | 82.45 Neigh | 0.034063 | 0.034063 | 0.034063 | 0.0 | 4.80 Comm | 0.021925 | 0.021925 | 0.021925 | 0.0 | 3.09 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.11 Other | | 0.06761 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 319678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319678 -329.9755 -329.9755 400.13166 -42.817193 54.368534 1188.8436 -329.9755 0 319700 -329.98363 -329.98363 0.49675305 -2.5549742 -12.153685 16.198918 -329.98363 0 319800 -329.98419 -329.98419 0.54731625 1.507251 0.85544938 -0.72075169 -329.98419 0 319900 -329.98419 -329.98419 0.3894215 0.096482195 0.85427894 0.21750337 -329.98419 0 320000 -329.9842 -329.9842 0.079695508 0.11369772 0.15701389 -0.031625085 -329.9842 0 320100 -329.9842 -329.9842 4.9443281e-05 0.0097638663 -0.017084123 0.0074685863 -329.9842 0 320200 -329.9842 -329.9842 -0.0021744173 -0.0027880706 -0.001562778 -0.0021724032 -329.9842 0 320300 -329.9842 -329.9842 0.00010582212 8.2972577e-05 0.00016013499 7.4358783e-05 -329.9842 0 320316 -329.9842 -329.9842 1.406556e-05 2.0513301e-05 9.4350262e-06 1.2248353e-05 -329.9842 0 Loop time of 0.550988 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975500124 -329.984195417 -329.984195417 Force two-norm initial, final = 1.53075 3.25112e-08 Force max component initial, final = 1.47431 2.54527e-08 Final line search alpha, max atom move = 1 2.54527e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4498 | 0.4498 | 0.4498 | 0.0 | 81.64 Neigh | 0.031159 | 0.031159 | 0.031159 | 0.0 | 5.66 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 3.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.05177 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 320316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320316 -329.9044 -329.9044 367.62969 -48.121875 52.998534 1098.0124 -329.9044 0 320400 -329.91159 -329.91159 6.7527468 20.318938 31.849146 -31.909844 -329.91159 0 320500 -329.91164 -329.91164 -1.9521344 0.60042568 -2.9643734 -3.4924556 -329.91164 0 320600 -329.91164 -329.91164 -1.0906067 -0.0032491026 -1.3632868 -1.9052841 -329.91164 0 320700 -329.91164 -329.91164 0.15697056 0.047767855 -0.071677565 0.4948214 -329.91164 0 320800 -329.91164 -329.91164 0.46529494 1.0573503 -0.31162011 0.65015464 -329.91164 0 320900 -329.91164 -329.91164 0.14779626 0.17613131 0.27062621 -0.0033687356 -329.91164 0 321000 -329.91164 -329.91164 0.081304098 0.18352756 0.003273792 0.057110939 -329.91164 0 321100 -329.91164 -329.91164 -0.0010356826 -0.00038027733 0.011486902 -0.014213673 -329.91164 0 321191 -329.91164 -329.91164 6.9355279e-05 7.017509e-05 6.9957085e-05 6.7933661e-05 -329.91164 0 Loop time of 0.728792 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904398198 -329.911642353 -329.911642353 Force two-norm initial, final = 1.41331 1.65877e-07 Force max component initial, final = 1.36209 8.70946e-08 Final line search alpha, max atom move = 1 8.70946e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6048 | 0.6048 | 0.6048 | 0.0 | 82.99 Neigh | 0.032243 | 0.032243 | 0.032243 | 0.0 | 4.42 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.09 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.13 Other | | 0.06819 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321191 -329.8428 -329.8428 325.84525 -48.50508 50.019804 976.02103 -329.8428 0 321200 -329.84716 -329.84716 -171.57609 9.9676902 114.72382 -639.41978 -329.84716 0 321300 -329.84836 -329.84836 -3.9814544 -2.9025235 -3.1009398 -5.9408997 -329.84836 0 321400 -329.84838 -329.84838 -0.64493748 -1.5056045 -0.55172189 0.12251398 -329.84838 0 321500 -329.84838 -329.84838 -0.77490063 -1.2104091 -0.74979997 -0.36449281 -329.84838 0 321600 -329.84838 -329.84838 0.020818095 0.14059918 0.074733878 -0.15287877 -329.84838 0 321700 -329.84838 -329.84838 -0.0068329814 -0.007691562 -0.0094076518 -0.0033997304 -329.84838 0 Loop time of 0.476355 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.842800714 -329.848379117 -329.848379117 Force two-norm initial, final = 1.25574 2.46262e-05 Force max component initial, final = 1.21111 1.16766e-05 Final line search alpha, max atom move = 1 1.16766e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38021 | 0.38021 | 0.38021 | 0.0 | 79.82 Neigh | 0.03565 | 0.03565 | 0.03565 | 0.0 | 7.48 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.22 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04452 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321700 -329.79129 -329.79129 266.4902 -59.685703 36.7659 822.3904 -329.79129 0 321800 -329.79519 -329.79519 -5.5939128 -16.399655 1.6415458 -2.0236291 -329.79519 0 321900 -329.79521 -329.79521 1.3228693 1.9956746 0.46223359 1.5106997 -329.79521 0 322000 -329.79521 -329.79521 0.075393933 0.26822349 0.06672797 -0.10876966 -329.79521 0 322100 -329.79521 -329.79521 0.03685136 0.045889371 0.028725859 0.035938848 -329.79521 0 322200 -329.79521 -329.79521 0.0008918136 -0.0015523124 0.0004626577 0.0037650955 -329.79521 0 322300 -329.79521 -329.79521 -0.0014820685 -0.0027435554 -0.0019036717 0.00020102167 -329.79521 0 322400 -329.79521 -329.79521 -0.0018018579 -0.0015129654 -0.0013487886 -0.0025438196 -329.79521 0 322500 -329.79521 -329.79521 -5.1341872e-06 -1.1474992e-05 -1.0004268e-05 6.0766989e-06 -329.79521 0 322536 -329.79521 -329.79521 1.1642067e-08 5.6949955e-09 8.2033498e-09 2.1027855e-08 -329.79521 0 Loop time of 0.702165 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.791289957 -329.795207329 -329.795207329 Force two-norm initial, final = 1.05878 9.20224e-11 Force max component initial, final = 1.02076 3.13085e-11 Final line search alpha, max atom move = 1 3.13085e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57671 | 0.57671 | 0.57671 | 0.0 | 82.13 Neigh | 0.035583 | 0.035583 | 0.035583 | 0.0 | 5.07 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.16 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.12 Other | | 0.0667 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322536 -329.74959 -329.74959 209.6021 -57.60469 27.799951 658.61105 -329.74959 0 322600 -329.75205 -329.75205 7.8327514 -9.8420658 36.233355 -2.8930351 -329.75205 0 322700 -329.75207 -329.75207 0.57004087 0.22372066 0.54610397 0.94029798 -329.75207 0 322800 -329.75208 -329.75208 0.49273581 0.56190025 1.2118524 -0.29554521 -329.75208 0 322900 -329.75208 -329.75208 -0.38408975 -0.37235394 -0.35366762 -0.42624769 -329.75208 0 323000 -329.75208 -329.75208 -0.065052261 0.31188611 -0.00034174007 -0.50670115 -329.75208 0 323100 -329.75208 -329.75208 -0.0063457337 0.045246813 -0.013052355 -0.051231659 -329.75208 0 323200 -329.75208 -329.75208 0.00042842837 0.0040689678 0.0013438855 -0.0041275681 -329.75208 0 323300 -329.75208 -329.75208 -2.7034745e-06 0.00014112694 0.0002178375 -0.00036707487 -329.75208 0 323359 -329.75208 -329.75208 -3.1941549e-07 5.3977902e-08 -5.1495696e-08 -9.6072868e-07 -329.75208 0 Loop time of 0.665865 on 1 procs for 823 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 = -329.749590043 -329.752075658 -329.752075658 Force two-norm initial, final = 0.848464 1.84793e-09 Force max component initial, final = 0.817656 1.19262e-09 Final line search alpha, max atom move = 1 1.19262e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55536 | 0.55536 | 0.55536 | 0.0 | 83.40 Neigh | 0.026568 | 0.026568 | 0.026568 | 0.0 | 3.99 Comm | 0.020438 | 0.020438 | 0.020438 | 0.0 | 3.07 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.06257 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 323359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323359 -329.71761 -329.71761 158.93549 -36.061997 19.967656 492.9008 -329.71761 0 323400 -329.71897 -329.71897 1.3929226 13.847799 -9.8030452 0.13401382 -329.71897 0 323500 -329.71902 -329.71902 -0.52403803 -0.75993477 -0.24708501 -0.56509431 -329.71902 0 323600 -329.71902 -329.71902 -0.28299327 0.761418 -0.15558928 -1.4548085 -329.71902 0 323700 -329.71902 -329.71902 0.0073782045 0.053121374 -0.013391023 -0.017595738 -329.71902 0 323800 -329.71902 -329.71902 4.1072538e-05 3.885967e-05 8.6570866e-06 7.5700857e-05 -329.71902 0 323900 -329.71902 -329.71902 1.7003349e-06 3.100503e-05 -2.545066e-05 -4.5336575e-07 -329.71902 0 323908 -329.71902 -329.71902 5.2804771e-06 6.194083e-06 6.2122054e-06 3.4351429e-06 -329.71902 0 Loop time of 0.466698 on 1 procs for 549 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 = -329.71761389 -329.719018067 -329.719018067 Force two-norm initial, final = 0.634192 1.23748e-08 Force max component initial, final = 0.612036 7.71475e-09 Final line search alpha, max atom move = 1 7.71475e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38494 | 0.38494 | 0.38494 | 0.0 | 82.48 Neigh | 0.022392 | 0.022392 | 0.022392 | 0.0 | 4.80 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 3.12 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.11 Other | | 0.04418 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323908 -329.69588 -329.69588 113.05186 -3.5281781 12.773482 329.91027 -329.69588 0 324000 -329.69652 -329.69652 -2.2399918 -9.458431 3.3641534 -0.62569761 -329.69652 0 324100 -329.69653 -329.69653 0.32019639 0.55794701 0.048981243 0.3536609 -329.69653 0 324200 -329.69653 -329.69653 0.12013805 0.096668673 0.17236083 0.091384644 -329.69653 0 324300 -329.69653 -329.69653 -0.43799732 -0.433373 -0.50560651 -0.37501246 -329.69653 0 324400 -329.69653 -329.69653 0.0019814276 0.0012476951 -0.0028411035 0.0075376912 -329.69653 0 324500 -329.69653 -329.69653 0.0011032032 0.0014315844 0.0013734993 0.00050452586 -329.69653 0 324600 -329.69653 -329.69653 -8.7158819e-07 5.4055396e-06 3.0922184e-05 -3.8942488e-05 -329.69653 0 324658 -329.69653 -329.69653 -7.3376742e-09 6.438004e-08 6.567697e-08 -1.5207003e-07 -329.69653 0 Loop time of 0.614673 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.695883124 -329.696526039 -329.696526039 Force two-norm initial, final = 0.423601 1.11591e-09 Force max component initial, final = 0.409706 3.66359e-10 Final line search alpha, max atom move = 1 3.66359e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51286 | 0.51286 | 0.51286 | 0.0 | 83.44 Neigh | 0.023311 | 0.023311 | 0.023311 | 0.0 | 3.79 Comm | 0.019128 | 0.019128 | 0.019128 | 0.0 | 3.11 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.12 Other | | 0.05849 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 324658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324658 -329.68514 -329.68514 60.156628 12.484892 5.7578068 162.22719 -329.68514 0 324700 -329.6853 -329.6853 2.6294452 4.2630553 1.8363962 1.7888842 -329.6853 0 324800 -329.68531 -329.68531 -0.064162301 -0.28638145 0.087121098 0.0067734477 -329.68531 0 324900 -329.68531 -329.68531 -0.13605555 0.10743041 0.02973869 -0.54533577 -329.68531 0 325000 -329.68531 -329.68531 -0.14945328 -0.020187228 -0.13979936 -0.28837326 -329.68531 0 325100 -329.68531 -329.68531 -0.006297931 -0.00014963953 -0.0068419339 -0.01190222 -329.68531 0 325200 -329.68531 -329.68531 0.0001432547 -0.00040116528 3.2027616e-05 0.00079890177 -329.68531 0 325300 -329.68531 -329.68531 -1.7585581e-05 2.1729566e-06 6.7820829e-06 -6.1711782e-05 -329.68531 0 325400 -329.68531 -329.68531 -4.8481963e-06 -3.4291197e-06 -3.9582158e-06 -7.1572533e-06 -329.68531 0 325500 -329.68531 -329.68531 1.4753876e-07 2.1984847e-07 9.8711834e-08 1.2405598e-07 -329.68531 0 325551 -329.68531 -329.68531 2.1146945e-09 -9.058575e-10 7.7320987e-10 6.4767311e-09 -329.68531 0 Loop time of 0.747427 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 = -329.685138752 -329.685308077 -329.685308077 Force two-norm initial, final = 0.209336 8.83393e-12 Force max component initial, final = 0.201485 8.04406e-12 Final line search alpha, max atom move = 1 8.04406e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63831 | 0.63831 | 0.63831 | 0.0 | 85.40 Neigh | 0.011414 | 0.011414 | 0.011414 | 0.0 | 1.53 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 3.02 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.07404 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325551 -329.68577 -329.68577 -3.4753986 -0.10019084 -0.59359771 -9.7324073 -329.68577 0 325600 -329.68578 -329.68578 0.82886702 0.25455379 0.523462 1.7085852 -329.68578 0 325700 -329.68578 -329.68578 0.49781623 0.62759206 -0.23014891 1.0960056 -329.68578 0 325800 -329.68578 -329.68578 0.31602764 0.56597728 0.56406088 -0.18195524 -329.68578 0 325900 -329.68578 -329.68578 0.17933829 -0.068316319 0.20789603 0.39843517 -329.68578 0 326000 -329.68578 -329.68578 0.036209357 0.2320994 -0.44031708 0.31684575 -329.68578 0 326100 -329.68578 -329.68578 0.009444401 0.16571663 -0.032674965 -0.10470846 -329.68578 0 326129 -329.68578 -329.68578 -0.017286184 0.038988067 -0.034463201 -0.056383417 -329.68578 0 Loop time of 0.473556 on 1 procs for 578 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 = -329.685766129 -329.685780589 -329.685780589 Force two-norm initial, final = 0.0198819 9.85712e-05 Force max component initial, final = 0.0120883 7.00319e-05 Final line search alpha, max atom move = 1 7.00319e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40664 | 0.40664 | 0.40664 | 0.0 | 85.87 Neigh | 0.0044665 | 0.0044665 | 0.0044665 | 0.0 | 0.94 Comm | 0.014161 | 0.014161 | 0.014161 | 0.0 | 2.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.0476 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326129 -329.69769 -329.69769 -65.359996 -11.010562 -6.4734622 -178.59596 -329.69769 0 326200 -329.69789 -329.69789 2.6729421 4.5304272 2.0765017 1.4118976 -329.69789 0 326300 -329.69789 -329.69789 0.86114915 0.42753528 0.30414152 1.8517707 -329.69789 0 326400 -329.69789 -329.69789 -0.11633624 -0.13213797 -0.087790435 -0.1290803 -329.69789 0 326467 -329.69789 -329.69789 0.038358539 0.025961551 0.042338692 0.046775374 -329.69789 0 Loop time of 0.280722 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.697687756 -329.69789118 -329.69789118 Force two-norm initial, final = 0.230256 0.000104797 Force max component initial, final = 0.221827 5.80981e-05 Final line search alpha, max atom move = 1 5.80981e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23505 | 0.23505 | 0.23505 | 0.0 | 83.73 Neigh | 0.0092528 | 0.0092528 | 0.0092528 | 0.0 | 3.30 Comm | 0.0088606 | 0.0088606 | 0.0088606 | 0.0 | 3.16 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.12 Other | | 0.02716 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 326467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326467 -329.72044 -329.72044 -111.71391 6.7098907 -11.223372 -330.62825 -329.72044 0 326500 -329.7211 -329.7211 12.557495 16.855831 9.1376751 11.67898 -329.7211 0 326600 -329.72113 -329.72113 0.17771054 -0.16738834 0.013041365 0.68747858 -329.72113 0 326700 -329.72113 -329.72113 -0.28386292 -1.2279823 -0.088270882 0.46466439 -329.72113 0 326800 -329.72113 -329.72113 0.029614604 0.0068575451 0.016765465 0.065220803 -329.72113 0 326839 -329.72113 -329.72113 -0.012914866 -0.011238474 -0.0067223231 -0.020783803 -329.72113 0 Loop time of 0.311509 on 1 procs for 372 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.720442068 -329.721126661 -329.721126661 Force two-norm initial, final = 0.424864 3.65255e-05 Force max component initial, final = 0.410636 2.58139e-05 Final line search alpha, max atom move = 1 2.58139e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25309 | 0.25309 | 0.25309 | 0.0 | 81.25 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 6.09 Comm | 0.0098906 | 0.0098906 | 0.0098906 | 0.0 | 3.18 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.12 Other | | 0.02908 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326839 -329.75335 -329.75335 -150.8242 35.979928 -16.855923 -471.5966 -329.75335 0 326900 -329.75474 -329.75474 -8.4865177 -0.41994442 -27.786981 2.7473723 -329.75474 0 327000 -329.75476 -329.75476 -0.75035763 -1.5624904 0.24395241 -0.93253493 -329.75476 0 327100 -329.75476 -329.75476 -0.59307357 -0.764583 -1.2228947 0.20825695 -329.75476 0 327200 -329.75476 -329.75476 0.31773364 0.1813898 0.18762481 0.58418633 -329.75476 0 327300 -329.75476 -329.75476 -0.0069410866 0.12862832 0.065281995 -0.21473357 -329.75476 0 327400 -329.75476 -329.75476 -0.00010781476 5.6261224e-05 -0.00026597851 -0.000113727 -329.75476 0 327500 -329.75476 -329.75476 -0.00018146101 -0.00016405836 -0.00018209666 -0.000198228 -329.75476 0 327600 -329.75476 -329.75476 7.1263953e-07 2.598177e-07 1.2728481e-06 6.0525277e-07 -329.75476 0 327700 -329.75476 -329.75476 -3.7495558e-08 -6.7194889e-08 -1.2979972e-08 -3.2311812e-08 -329.75476 0 327712 -329.75476 -329.75476 8.5015558e-09 9.9035586e-09 9.7327482e-09 5.8683608e-09 -329.75476 0 Loop time of 0.765681 on 1 procs for 873 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.753348555 -329.75476411 -329.75476411 Force two-norm initial, final = 0.607275 2.42834e-11 Force max component initial, final = 0.585657 1.22964e-11 Final line search alpha, max atom move = 1 1.22964e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63243 | 0.63243 | 0.63243 | 0.0 | 82.60 Neigh | 0.0334 | 0.0334 | 0.0334 | 0.0 | 4.36 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.13 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.12 Other | | 0.07476 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327712 -329.79602 -329.79602 -195.57209 49.734812 -24.307331 -612.14375 -329.79602 0 327800 -329.79843 -329.79843 -5.6400095 -10.523571 -11.43736 5.040903 -329.79843 0 327900 -329.79845 -329.79845 -0.21838105 -0.44813227 -0.41561994 0.20860905 -329.79845 0 328000 -329.79845 -329.79845 -0.13985491 -0.25479403 -0.47200178 0.30723108 -329.79845 0 328100 -329.79845 -329.79845 -0.31370006 -0.4961164 -0.22080107 -0.22418272 -329.79845 0 328200 -329.79845 -329.79845 -0.064923528 -0.091363242 -0.026213883 -0.077193459 -329.79845 0 328300 -329.79845 -329.79845 -0.024785363 -0.06613336 -0.036716066 0.028493335 -329.79845 0 328315 -329.79845 -329.79845 -0.03770732 -0.012245616 -0.061337472 -0.03953887 -329.79845 0 Loop time of 0.50427 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796019766 -329.798454938 -329.798454938 Force two-norm initial, final = 0.788298 9.45128e-05 Force max component initial, final = 0.760095 7.61494e-05 Final line search alpha, max atom move = 1 7.61494e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40571 | 0.40571 | 0.40571 | 0.0 | 80.46 Neigh | 0.034776 | 0.034776 | 0.034776 | 0.0 | 6.90 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 3.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.04677 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328315 -329.84869 -329.84869 -246.82015 43.677811 -32.738804 -751.39946 -329.84869 0 328400 -329.85242 -329.85242 4.0927451 -15.182453 40.726446 -13.265757 -329.85242 0 328500 -329.85247 -329.85247 0.043788417 -0.064934549 0.23400762 -0.037707816 -329.85247 0 328600 -329.85247 -329.85247 0.2533094 0.15585254 -0.058389075 0.66246472 -329.85247 0 328700 -329.85247 -329.85247 -0.0087620709 0.013712609 -0.04198338 0.0019845581 -329.85247 0 328800 -329.85247 -329.85247 -0.0060353347 0.006344844 0.0088517347 -0.033302583 -329.85247 0 328900 -329.85247 -329.85247 0.0046891064 0.0065824511 0.004981429 0.002503439 -329.85247 0 329000 -329.85247 -329.85247 -0.0054356528 -0.0066442106 -0.0059633795 -0.0036993684 -329.85247 0 329100 -329.85247 -329.85247 3.0595958e-05 3.2633885e-05 2.9811993e-05 2.9341996e-05 -329.85247 0 329178 -329.85247 -329.85247 -5.8260661e-09 -8.4325816e-09 -1.0958689e-08 1.9130723e-09 -329.85247 0 Loop time of 0.711482 on 1 procs for 863 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 = -329.848694799 -329.852470217 -329.852470217 Force two-norm initial, final = 0.966002 3.83678e-11 Force max component initial, final = 0.932845 1.36019e-11 Final line search alpha, max atom move = 1 1.36019e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59104 | 0.59104 | 0.59104 | 0.0 | 83.07 Neigh | 0.028044 | 0.028044 | 0.028044 | 0.0 | 3.94 Comm | 0.022031 | 0.022031 | 0.022031 | 0.0 | 3.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.13 Other | | 0.06931 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329178 -329.91192 -329.91192 -295.59396 32.181783 -39.980627 -878.98303 -329.91192 0 329200 -329.91691 -329.91691 0.82405942 6.4615949 -10.426329 6.4369122 -329.91691 0 329300 -329.91725 -329.91725 -8.4787652 6.6316717 0.65194317 -32.719911 -329.91725 0 329400 -329.91726 -329.91726 -1.6863243 -0.33987766 -1.2761603 -3.4429349 -329.91726 0 329500 -329.91726 -329.91726 -0.59258965 -0.89795141 0.20846076 -1.0882783 -329.91726 0 329600 -329.91726 -329.91726 -0.23295372 -0.24909492 0.071704862 -0.52147109 -329.91726 0 329700 -329.91726 -329.91726 -0.02747013 0.17366474 0.061863508 -0.31793864 -329.91726 0 329800 -329.91726 -329.91726 -0.012702436 -0.049394912 -0.075285624 0.086573228 -329.91726 0 329900 -329.91726 -329.91726 -2.6912573e-05 0.00046053103 9.2465427e-05 -0.00063373418 -329.91726 0 330000 -329.91726 -329.91726 -6.5257444e-07 1.5210874e-06 -2.6732788e-06 -8.0553195e-07 -329.91726 0 330100 -329.91726 -329.91726 -4.7033216e-09 -6.4730377e-08 -2.9417427e-08 8.0037839e-08 -329.91726 0 330193 -329.91726 -329.91726 6.2419297e-11 -2.5161116e-09 -4.8794559e-10 3.1913151e-09 -329.91726 0 Loop time of 0.859655 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911919856 -329.917262849 -329.917262849 Force two-norm initial, final = 1.12902 5.6272e-12 Force max component initial, final = 1.09098 3.96155e-12 Final line search alpha, max atom move = 1 3.96155e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69914 | 0.69914 | 0.69914 | 0.0 | 81.33 Neigh | 0.050544 | 0.050544 | 0.050544 | 0.0 | 5.88 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 3.19 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.12 Other | | 0.08136 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330193 -329.98546 -329.98546 -334.12488 26.236315 -47.524311 -981.08664 -329.98546 0 330200 -329.99073 -329.99073 -32.056416 -76.053977 20.017923 -40.133196 -329.99073 0 330300 -329.99228 -329.99228 -16.612492 -17.931961 -24.497609 -7.4079075 -329.99228 0 330400 -329.99229 -329.99229 -1.5504474 -3.7486409 -2.223916 1.3212147 -329.99229 0 330500 -329.99229 -329.99229 -0.14256483 -0.23789756 -0.26049256 0.07069564 -329.99229 0 330600 -329.99229 -329.99229 -0.10117742 -0.13280505 -0.080763081 -0.089964127 -329.99229 0 330634 -329.99229 -329.99229 -0.0073913635 -0.030006617 0.0077729307 5.9595851e-05 -329.99229 0 Loop time of 0.383655 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.985458669 -329.992292956 -329.992292956 Force two-norm initial, final = 1.2603 4.14217e-05 Force max component initial, final = 1.21737 3.72156e-05 Final line search alpha, max atom move = 1 3.72156e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29653 | 0.29653 | 0.29653 | 0.0 | 77.29 Neigh | 0.038693 | 0.038693 | 0.038693 | 0.0 | 10.09 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.38 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.11 Other | | 0.03492 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330634 -330.06705 -330.06705 -349.76937 30.514679 -46.290278 -1033.5325 -330.06705 0 330700 -330.07491 -330.07491 -11.882904 -28.259597 23.552036 -30.941151 -330.07491 0 330800 -330.07505 -330.07505 -0.76838317 -1.0705152 -0.57720262 -0.65743171 -330.07505 0 330900 -330.07505 -330.07505 -0.89338847 -0.90593593 -0.28390279 -1.4903267 -330.07505 0 331000 -330.07505 -330.07505 -0.69781492 -3.5829194 0.61408677 0.87538791 -330.07505 0 331100 -330.07506 -330.07506 -0.16143257 -0.038252876 -0.17710462 -0.2689402 -330.07506 0 331200 -330.07506 -330.07506 -0.035061433 -0.050323652 -0.10177567 0.046915029 -330.07506 0 331300 -330.07506 -330.07506 -0.07081181 -0.05520572 -0.040074514 -0.1171552 -330.07506 0 331347 -330.07506 -330.07506 0.00072912553 -0.0011108365 0.0056055879 -0.0023073748 -330.07506 0 Loop time of 0.581698 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067054357 -330.075055088 -330.075055088 Force two-norm initial, final = 1.32924 2.69848e-05 Force max component initial, final = 1.28206 6.95151e-06 Final line search alpha, max atom move = 1 6.95151e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46998 | 0.46998 | 0.46998 | 0.0 | 80.80 Neigh | 0.038604 | 0.038604 | 0.038604 | 0.0 | 6.64 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 3.20 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.13 Other | | 0.05361 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331347 -330.15239 -330.15239 -355.68902 18.403235 -44.857814 -1040.6125 -330.15239 0 331400 -330.16078 -330.16078 37.086351 65.403542 16.56563 29.289882 -330.16078 0 331500 -330.16096 -330.16096 2.2074083 2.2320215 2.1975667 2.1926366 -330.16096 0 331600 -330.16096 -330.16096 0.83752704 1.7929697 -0.23441119 0.95402258 -330.16096 0 331700 -330.16096 -330.16096 3.4080893 3.876948 0.77639442 5.5709254 -330.16096 0 331800 -330.16096 -330.16096 0.088824464 0.12072528 0.34235346 -0.19660535 -330.16096 0 331900 -330.16096 -330.16096 0.0029235503 -0.08460897 0.12860853 -0.035228908 -330.16096 0 332000 -330.16096 -330.16096 0.22696175 0.1607723 0.35239355 0.1677194 -330.16096 0 332100 -330.16096 -330.16096 0.07426173 0.14711508 -0.06205052 0.13772064 -330.16096 0 332200 -330.16096 -330.16096 1.803414e-05 -0.0035131595 0.0010078154 0.0025594465 -330.16096 0 332245 -330.16096 -330.16096 -6.5167677e-05 6.6281772e-05 5.9353002e-05 -0.0003211378 -330.16096 0 Loop time of 0.745388 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152393407 -330.160962404 -330.160962404 Force two-norm initial, final = 1.34019 8.32388e-07 Force max component initial, final = 1.29044 3.98329e-07 Final line search alpha, max atom move = 1 3.98329e-07 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60934 | 0.60934 | 0.60934 | 0.0 | 81.75 Neigh | 0.040935 | 0.040935 | 0.040935 | 0.0 | 5.49 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 3.17 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.11 Other | | 0.07045 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332245 -330.23563 -330.23563 -345.55974 -12.047728 -36.537122 -988.09438 -330.23563 0 332300 -330.24389 -330.24389 -4.9493627 -6.1844421 -8.675926 0.012280138 -330.24389 0 332400 -330.24407 -330.24407 0.24426882 0.76093009 0.46397686 -0.49210049 -330.24407 0 332500 -330.24407 -330.24407 0.045183148 -0.17741763 0.081920323 0.23104675 -330.24407 0 332596 -330.24407 -330.24407 0.057532557 0.047269567 0.070230618 0.055097486 -330.24407 0 Loop time of 0.311756 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.2356269 -330.244070027 -330.244070027 Force two-norm initial, final = 1.27481 0.000152746 Force max component initial, final = 1.22495 8.70411e-05 Final line search alpha, max atom move = 1 8.70411e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24119 | 0.24119 | 0.24119 | 0.0 | 77.36 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 10.12 Comm | 0.010565 | 0.010565 | 0.010565 | 0.0 | 3.39 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.11 Other | | 0.02806 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332596 -330.31009 -330.31009 -323.44772 -64.119868 -29.54483 -876.67846 -330.31009 0 332600 -330.31224 -330.31224 -885.01785 -1324.2358 -1266.6953 -64.122477 -330.31224 0 332700 -330.31729 -330.31729 9.2131106 -1.2172032 16.061828 12.794707 -330.31729 0 332800 -330.31733 -330.31733 -0.26084574 -0.090734311 -0.22792468 -0.46387821 -330.31733 0 332900 -330.31733 -330.31733 0.40973884 0.36939021 0.29519999 0.56462633 -330.31733 0 333000 -330.31733 -330.31733 -0.45155215 -0.3033549 -0.70680785 -0.3444937 -330.31733 0 333068 -330.31733 -330.31733 -0.010855877 0.045570561 -0.033080656 -0.045057538 -330.31733 0 Loop time of 0.426688 on 1 procs for 472 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 = -330.310090575 -330.317326821 -330.317326821 Force two-norm initial, final = 1.13518 9.08486e-05 Force max component initial, final = 1.08651 5.64503e-05 Final line search alpha, max atom move = 1 5.64503e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33529 | 0.33529 | 0.33529 | 0.0 | 78.58 Neigh | 0.036779 | 0.036779 | 0.036779 | 0.0 | 8.62 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 3.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.11 Other | | 0.03974 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333068 -330.36822 -330.36822 -257.39146 -101.6391 -3.1817605 -667.35352 -330.36822 0 333100 -330.3726 -330.3726 117.92184 52.457886 185.52521 115.78243 -330.3726 0 333200 -330.37296 -330.37296 3.3903385 3.5686965 17.925718 -11.323399 -330.37296 0 333300 -330.37299 -330.37299 1.3188311 2.3334776 0.045785167 1.5772306 -330.37299 0 333400 -330.37299 -330.37299 0.56994429 0.73198021 0.056562526 0.92129013 -330.37299 0 333500 -330.37299 -330.37299 -0.47497524 0.14496367 -0.41526704 -1.1546224 -330.37299 0 333600 -330.37299 -330.37299 -0.036024303 0.038447347 -0.0072646672 -0.13925559 -330.37299 0 333629 -330.37299 -330.37299 0.010046415 0.0062649544 0.0052422597 0.018632032 -330.37299 0 Loop time of 0.478571 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36822073 -330.372993975 -330.372993975 Force two-norm initial, final = 0.872348 3.0016e-05 Force max component initial, final = 0.826854 2.30895e-05 Final line search alpha, max atom move = 1 2.30895e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38435 | 0.38435 | 0.38435 | 0.0 | 80.31 Neigh | 0.033112 | 0.033112 | 0.033112 | 0.0 | 6.92 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.26 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.12 Other | | 0.04482 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333629 -330.40304 -330.40304 -137.98487 -108.61906 38.232341 -343.5679 -330.40304 0 333700 -330.40458 -330.40458 34.393786 40.700767 26.116315 36.364275 -330.40458 0 333800 -330.4046 -330.4046 -2.7883457 0.097987114 -5.3843956 -3.0786286 -330.4046 0 333900 -330.4046 -330.4046 -0.92153948 -1.5253333 0.40757477 -1.6468599 -330.4046 0 334000 -330.4046 -330.4046 0.34898696 -0.21656949 0.16146198 1.1020684 -330.4046 0 334100 -330.4046 -330.4046 0.31787904 0.55251445 0.60422675 -0.20310409 -330.4046 0 334200 -330.4046 -330.4046 0.03752144 -0.29776536 0.087517938 0.32281174 -330.4046 0 334300 -330.4046 -330.4046 0.039848464 0.03259186 0.054139314 0.032814217 -330.4046 0 334400 -330.4046 -330.4046 7.3736029e-05 -0.00066892618 -0.00077176348 0.0016618977 -330.4046 0 334500 -330.4046 -330.4046 -1.0732659e-05 -4.8459433e-05 8.341488e-06 7.9199682e-06 -330.4046 0 334541 -330.4046 -330.4046 -4.9815619e-07 -3.9003783e-07 -5.9932883e-07 -5.051019e-07 -330.4046 0 Loop time of 0.750747 on 1 procs for 912 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403044483 -330.404603076 -330.404603076 Force two-norm initial, final = 0.468891 1.29823e-09 Force max component initial, final = 0.425583 7.42211e-10 Final line search alpha, max atom move = 1 7.42211e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62791 | 0.62791 | 0.62791 | 0.0 | 83.64 Neigh | 0.025059 | 0.025059 | 0.025059 | 0.0 | 3.34 Comm | 0.023265 | 0.023265 | 0.023265 | 0.0 | 3.10 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.07343 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334541 -330.41021 -330.41021 34.730022 -86.626538 102.49117 88.325438 -330.41021 0 334600 -330.41044 -330.41044 -4.6346392 -1.285806 -2.0635276 -10.554584 -330.41044 0 334700 -330.41044 -330.41044 -0.19463674 -0.19718054 0.21673186 -0.60346155 -330.41044 0 334800 -330.41045 -330.41045 0.22980316 0.16599918 0.44563671 0.077773588 -330.41045 0 334854 -330.41045 -330.41045 0.055390011 0.0095960549 0.10284355 0.053730428 -330.41045 0 Loop time of 0.262056 on 1 procs for 313 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 = -330.410207329 -330.410445078 -330.410445078 Force two-norm initial, final = 0.207031 0.000187758 Force max component initial, final = 0.126939 0.000127363 Final line search alpha, max atom move = 1 0.000127363 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21506 | 0.21506 | 0.21506 | 0.0 | 82.07 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 5.05 Comm | 0.0082397 | 0.0082397 | 0.0082397 | 0.0 | 3.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.11 Other | | 0.02517 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334854 -330.39048 -330.39048 176.22901 -91.191361 162.39556 457.48282 -330.39048 0 334900 -330.39216 -330.39216 -23.586928 -24.267165 -16.959629 -29.533991 -330.39216 0 335000 -330.39223 -330.39223 -0.18501445 -0.15958729 0.37941838 -0.77487444 -330.39223 0 335100 -330.39223 -330.39223 0.025294339 0.28992176 0.18708731 -0.40112605 -330.39223 0 335200 -330.39223 -330.39223 -0.39870854 0.027266535 -0.012377671 -1.2110145 -330.39223 0 335300 -330.39223 -330.39223 0.05701773 0.082606253 0.099617653 -0.011170717 -330.39223 0 335400 -330.39223 -330.39223 0.0028611501 -0.0039823138 0.0058359516 0.0067298125 -330.39223 0 335500 -330.39223 -330.39223 0.011823278 0.014176241 0.012153239 0.0091403552 -330.39223 0 335536 -330.39223 -330.39223 0.0028872843 -6.2622535e-05 0.0070873311 0.0016371445 -330.39223 0 Loop time of 0.576244 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.390477102 -330.392226696 -330.392226696 Force two-norm initial, final = 0.634386 1.16706e-05 Force max component initial, final = 0.566625 8.77806e-06 Final line search alpha, max atom move = 1 8.77806e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47738 | 0.47738 | 0.47738 | 0.0 | 82.84 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 4.19 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 3.15 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.0557 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335536 -330.35216 -330.35216 240.01208 -117.22899 187.65669 649.60853 -330.35216 0 335600 -330.35536 -330.35536 -9.779502 3.2930613 -19.232421 -13.399146 -330.35536 0 335700 -330.35539 -330.35539 -0.37136272 -0.6619553 -0.38661777 -0.065515091 -330.35539 0 335800 -330.35539 -330.35539 -0.41057897 -1.2626692 -0.21213011 0.24306241 -330.35539 0 335900 -330.35539 -330.35539 -0.40402718 -0.64662254 -0.29171072 -0.27374827 -330.35539 0 336000 -330.35539 -330.35539 0.0069255788 0.0150619 0.027625767 -0.02191093 -330.35539 0 336100 -330.35539 -330.35539 5.0834013e-05 -4.4864463e-05 -0.00024294547 0.00044031197 -330.35539 0 336115 -330.35539 -330.35539 -0.00021384781 -8.6329882e-06 -0.00029383317 -0.00033907728 -330.35539 0 Loop time of 0.471877 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 = -330.352163381 -330.355393279 -330.355393279 Force two-norm initial, final = 0.882586 5.98461e-07 Force max component initial, final = 0.804686 4.19951e-07 Final line search alpha, max atom move = 1 4.19951e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3896 | 0.3896 | 0.3896 | 0.0 | 82.56 Neigh | 0.021658 | 0.021658 | 0.021658 | 0.0 | 4.59 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 3.13 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04518 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336115 -330.30923 -330.30923 202.02673 49.588549 1.7117167 554.77992 -330.30923 0 336200 -330.31153 -330.31153 -9.8179769 -3.3583933 -18.395851 -7.6996859 -330.31153 0 336300 -330.31156 -330.31156 -0.40129621 -0.98651141 -0.38807027 0.17069304 -330.31156 0 336400 -330.31156 -330.31156 -0.18328373 -0.38650669 0.07862037 -0.24196489 -330.31156 0 336500 -330.31157 -330.31157 -0.89587955 -0.76479049 -0.8629568 -1.0598913 -330.31157 0 336600 -330.31157 -330.31157 -0.01525247 -0.016585668 -0.0092852121 -0.019886529 -330.31157 0 336700 -330.31157 -330.31157 -0.005744995 -0.0011246206 -0.0032700607 -0.012840304 -330.31157 0 336765 -330.31157 -330.31157 0.0059972417 -0.0027196954 -0.0082836883 0.028995109 -330.31157 0 Loop time of 0.562643 on 1 procs for 650 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 = -330.309232751 -330.311565039 -330.311565039 Force two-norm initial, final = 0.719572 3.89093e-05 Force max component initial, final = 0.687324 3.59177e-05 Final line search alpha, max atom move = 1 3.59177e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46111 | 0.46111 | 0.46111 | 0.0 | 81.95 Neigh | 0.027091 | 0.027091 | 0.027091 | 0.0 | 4.81 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.21 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.13 Other | | 0.05556 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 336765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336765 -330.25355 -330.25355 277.54923 -127.01155 164.49737 795.16187 -330.25355 0 336800 -330.2579 -330.2579 -110.37275 -102.79771 -154.37112 -73.949413 -330.2579 0 336900 -330.25807 -330.25807 -1.2846517 -9.8340502 6.4684246 -0.48832944 -330.25807 0 337000 -330.25808 -330.25808 0.1068459 0.30278522 -0.109558 0.12731048 -330.25808 0 337100 -330.25808 -330.25808 0.19732318 0.3360494 0.049443785 0.20647635 -330.25808 0 337200 -330.25808 -330.25808 0.00074884914 0.001438524 -2.5334743e-05 0.00083335814 -330.25808 0 337300 -330.25808 -330.25808 1.1105818e-06 -2.8418715e-06 -3.0419353e-06 9.2155521e-06 -330.25808 0 337400 -330.25808 -330.25808 5.7559098e-09 4.6875761e-08 6.3815851e-09 -3.5989617e-08 -330.25808 0 337448 -330.25808 -330.25808 -1.9463487e-09 2.2332772e-08 -7.1932807e-09 -2.0978537e-08 -330.25808 0 Loop time of 0.543996 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 = -330.253545694 -330.258075156 -330.258075156 Force two-norm initial, final = 1.05803 3.96103e-11 Force max component initial, final = 0.985268 2.76851e-11 Final line search alpha, max atom move = 1 2.76851e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43641 | 0.43641 | 0.43641 | 0.0 | 80.22 Neigh | 0.040588 | 0.040588 | 0.040588 | 0.0 | 7.46 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 3.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.11 Other | | 0.04887 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 101 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 : 337448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337448 -330.19732 -330.19732 270.29353 -127.1742 156.18313 781.87166 -330.19732 0 337500 -330.20142 -330.20142 -4.5697836 -9.7084804 7.6442077 -11.645078 -330.20142 0 337600 -330.20152 -330.20152 -0.0056193171 1.3532687 0.7108332 -2.0809598 -330.20152 0 337700 -330.20152 -330.20152 0.34803746 0.64996832 0.5576029 -0.16345885 -330.20152 0 337800 -330.20152 -330.20152 0.0073871219 0.048559582 -0.064325983 0.037927766 -330.20152 0 337900 -330.20152 -330.20152 -0.0016053047 -0.0041503434 0.00013288532 -0.00079845591 -330.20152 0 337971 -330.20152 -330.20152 0.0060192827 0.0084545599 0.0040197525 0.0055835356 -330.20152 0 Loop time of 0.463024 on 1 procs for 523 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 = -330.197316311 -330.201519282 -330.201519282 Force two-norm initial, final = 1.03883 1.40843e-05 Force max component initial, final = 0.968981 1.04823e-05 Final line search alpha, max atom move = 1 1.04823e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 80.83 Neigh | 0.030006 | 0.030006 | 0.030006 | 0.0 | 6.48 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 3.19 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04333 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 337971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337971 -330.14338 -330.14338 252.18825 -108.04955 140.62459 723.98971 -330.14338 0 338000 -330.14673 -330.14673 0.13668403 59.220475 1.9848949 -60.795318 -330.14673 0 338100 -330.14693 -330.14693 0.46541598 3.3533759 -0.28820331 -1.6689247 -330.14693 0 338200 -330.14693 -330.14693 -0.2464122 -0.56644167 -0.53120163 0.35840671 -330.14693 0 338300 -330.14693 -330.14693 -0.30536407 -0.7005586 -0.15346738 -0.062066228 -330.14693 0 338400 -330.14693 -330.14693 0.025951634 -0.0023962672 0.077051021 0.0032001485 -330.14693 0 338474 -330.14693 -330.14693 0.007756058 0.011310916 0.0068791656 0.0050780922 -330.14693 0 Loop time of 0.437087 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143380584 -330.146932895 -330.146932895 Force two-norm initial, final = 0.95876 2.0353e-05 Force max component initial, final = 0.897406 1.40255e-05 Final line search alpha, max atom move = 1 1.40255e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35071 | 0.35071 | 0.35071 | 0.0 | 80.24 Neigh | 0.031319 | 0.031319 | 0.031319 | 0.0 | 7.17 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 3.26 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.11 Other | | 0.04022 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 338474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338474 -330.09552 -330.09552 224.68416 -76.604565 120.00435 630.6527 -330.09552 0 338500 -330.09802 -330.09802 -9.6982113 -13.653041 -10.533455 -4.9081373 -330.09802 0 338600 -330.09818 -330.09818 -0.12433822 -2.804342 -2.408024 4.8393513 -330.09818 0 338700 -330.09818 -330.09818 1.3569184 0.88789461 0.64573687 2.5371237 -330.09818 0 338800 -330.09818 -330.09818 0.083862607 0.041950981 0.055110566 0.15452627 -330.09818 0 338900 -330.09818 -330.09818 -0.052073744 -0.053293832 -0.030957488 -0.071969911 -330.09818 0 339000 -330.09818 -330.09818 -0.039575776 -0.020845628 -0.042355207 -0.055526494 -330.09818 0 339096 -330.09818 -330.09818 0.0019186103 0.01251066 0.0032991805 -0.01005401 -330.09818 0 Loop time of 0.547134 on 1 procs for 622 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09551915 -330.098176757 -330.098176757 Force two-norm initial, final = 0.831529 2.17493e-05 Force max component initial, final = 0.781857 1.55149e-05 Final line search alpha, max atom move = 1 1.55149e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44952 | 0.44952 | 0.44952 | 0.0 | 82.16 Neigh | 0.027153 | 0.027153 | 0.027153 | 0.0 | 4.96 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 3.16 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.11 Other | | 0.05244 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339096 -330.0561 -330.0561 191.24373 -42.158778 98.927394 516.96259 -330.0561 0 339100 -330.05665 -330.05665 -192.25343 -290.74585 -522.37561 236.36116 -330.05665 0 339200 -330.05781 -330.05781 2.6070904 6.626626 5.8193845 -4.6247392 -330.05781 0 339300 -330.05782 -330.05782 -0.20349482 -0.74421332 -0.30995777 0.44368663 -330.05782 0 339400 -330.05782 -330.05782 0.35844166 0.13862096 0.72507732 0.2116267 -330.05782 0 339474 -330.05782 -330.05782 -0.024890244 -0.041853445 -0.010058536 -0.022758749 -330.05782 0 Loop time of 0.339608 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056095653 -330.05782211 -330.05782211 Force two-norm initial, final = 0.67872 6.43437e-05 Force max component initial, final = 0.641015 5.19085e-05 Final line search alpha, max atom move = 1 5.19085e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26874 | 0.26874 | 0.26874 | 0.0 | 79.13 Neigh | 0.02822 | 0.02822 | 0.02822 | 0.0 | 8.31 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 3.25 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.11 Other | | 0.03117 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339474 -330.02648 -330.02648 142.82285 -17.498287 68.590729 377.37611 -330.02648 0 339500 -330.02737 -330.02737 -21.248799 15.556148 -36.61376 -42.688786 -330.02737 0 339600 -330.02742 -330.02742 2.7442256 0.92568906 6.8060828 0.50090511 -330.02742 0 339700 -330.02742 -330.02742 -0.036179745 0.1389175 -0.24982871 0.0023719765 -330.02742 0 339800 -330.02742 -330.02742 -0.30134638 -0.35948052 -0.27601947 -0.26853914 -330.02742 0 339900 -330.02742 -330.02742 -0.00032572524 -0.0097640481 0.014780198 -0.0059933259 -330.02742 0 340000 -330.02742 -330.02742 0.00033574908 -0.00074100595 0.0013940997 0.00035415346 -330.02742 0 340058 -330.02742 -330.02742 8.3054623e-06 -1.8670786e-05 -1.547677e-05 5.9063943e-05 -330.02742 0 Loop time of 0.503595 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026479313 -330.027420941 -330.027420941 Force two-norm initial, final = 0.493451 8.82728e-08 Force max component initial, final = 0.467998 7.32447e-08 Final line search alpha, max atom move = 1 7.32447e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40889 | 0.40889 | 0.40889 | 0.0 | 81.19 Neigh | 0.031004 | 0.031004 | 0.031004 | 0.0 | 6.16 Comm | 0.015916 | 0.015916 | 0.015916 | 0.0 | 3.16 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Other | | 0.04706 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340058 -330.00766 -330.00766 92.108175 2.8568296 39.782337 233.68536 -330.00766 0 340100 -330.00801 -330.00801 -3.2362595 1.4286195 -6.7186 -4.4187981 -330.00801 0 340200 -330.00803 -330.00803 1.6535508 1.111759 4.1729637 -0.32407015 -330.00803 0 340300 -330.00803 -330.00803 0.75693004 0.055195318 0.45039277 1.765202 -330.00803 0 340400 -330.00803 -330.00803 0.30592552 -0.10443397 0.39015027 0.63206026 -330.00803 0 340500 -330.00803 -330.00803 -0.012626201 -0.016378821 -0.010574291 -0.010925492 -330.00803 0 340600 -330.00803 -330.00803 -0.001039858 -0.0022753591 0.0018726843 -0.0027168993 -330.00803 0 340700 -330.00803 -330.00803 -0.00012338381 0.00011053233 -0.00029973144 -0.00018095234 -330.00803 0 340800 -330.00803 -330.00803 -0.00010708763 -0.0013896354 0.00054479511 0.00052357736 -330.00803 0 340900 -330.00803 -330.00803 3.6504875e-09 4.1918005e-08 -5.0414642e-09 -2.5925079e-08 -330.00803 0 340970 -330.00803 -330.00803 2.6412837e-08 2.2468133e-08 2.3693705e-08 3.3076674e-08 -330.00803 0 Loop time of 0.73151 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007662094 -330.008025932 -330.008025932 Force two-norm initial, final = 0.304447 6.90852e-11 Force max component initial, final = 0.289836 4.10238e-11 Final line search alpha, max atom move = 1 4.10238e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61962 | 0.61962 | 0.61962 | 0.0 | 84.70 Neigh | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.53 Comm | 0.021905 | 0.021905 | 0.021905 | 0.0 | 2.99 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.12 Other | | 0.07047 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 340970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340970 -330.00033 -330.00033 33.63226 4.3057617 12.572811 84.018206 -330.00033 0 341000 -330.00038 -330.00038 1.6436845 -1.0941208 2.2188965 3.8062777 -330.00038 0 341100 -330.00038 -330.00038 -1.0058123 -1.9712021 0.35184308 -1.398078 -330.00038 0 341200 -330.00038 -330.00038 -0.56569422 -0.55868027 -1.1141579 -0.024244522 -330.00038 0 341300 -330.00038 -330.00038 -0.22018038 -0.16613842 -0.13517585 -0.35922687 -330.00038 0 341400 -330.00038 -330.00038 0.021345884 0.067828012 -0.0057016153 0.0019112545 -330.00038 0 341412 -330.00038 -330.00038 0.00074575421 0.012579896 0.0051855319 -0.015528165 -330.00038 0 Loop time of 0.337131 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.000328896 -330.000381216 -330.000381216 Force two-norm initial, final = 0.10941 4.52786e-05 Force max component initial, final = 0.104215 1.92608e-05 Final line search alpha, max atom move = 1 1.92608e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28815 | 0.28815 | 0.28815 | 0.0 | 85.47 Neigh | 0.0066094 | 0.0066094 | 0.0066094 | 0.0 | 1.96 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 2.97 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.11 Other | | 0.03187 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 341412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341412 -330.00467 -330.00467 -29.700792 -7.1278191 -13.921918 -68.052638 -330.00467 0 341500 -330.00472 -330.00472 -0.079924442 -0.1361804 -0.096297375 -0.0072955478 -330.00472 0 341600 -330.00473 -330.00473 -0.23014108 -0.47569905 -0.39314124 0.17841707 -330.00473 0 341700 -330.00473 -330.00473 -0.056495569 -0.076984594 -0.072917243 -0.019584871 -330.00473 0 341800 -330.00473 -330.00473 -0.027033157 0.03147293 -0.0026016823 -0.10997072 -330.00473 0 341900 -330.00473 -330.00473 0.0026999664 -0.022016287 0.02240568 0.0077105062 -330.00473 0 342000 -330.00473 -330.00473 5.83418e-05 2.7533549e-05 3.1865864e-06 0.00014430527 -330.00473 0 342100 -330.00473 -330.00473 -9.0317107e-07 3.1326299e-07 -1.8895544e-06 -1.1332218e-06 -330.00473 0 342175 -330.00473 -330.00473 -1.5288028e-07 1.6935898e-07 -3.4552517e-07 -2.8247464e-07 -330.00473 0 Loop time of 0.608098 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.004670372 -330.004725307 -330.004725307 Force two-norm initial, final = 0.0923156 5.99373e-10 Force max component initial, final = 0.0844139 4.28584e-10 Final line search alpha, max atom move = 1 4.28584e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52445 | 0.52445 | 0.52445 | 0.0 | 86.24 Neigh | 0.0051951 | 0.0051951 | 0.0051951 | 0.0 | 0.85 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 2.98 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.05946 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342175 -330.02038 -330.02038 -86.569812 -5.3734026 -40.413324 -213.92271 -330.02038 0 342200 -330.02073 -330.02073 -0.22724894 0.43093806 -1.8336853 0.72100041 -330.02073 0 342300 -330.02075 -330.02075 0.094794309 -0.034718171 1.3775372 -1.0584361 -330.02075 0 342400 -330.02075 -330.02075 0.031129536 -0.29080975 0.031215875 0.35298249 -330.02075 0 342500 -330.02075 -330.02075 -0.12203548 -0.14996375 -0.090817515 -0.12532518 -330.02075 0 342600 -330.02075 -330.02075 -0.061678628 -0.2896984 -0.15633396 0.26099648 -330.02075 0 342700 -330.02075 -330.02075 -0.00018492308 -0.018869381 0.018716938 -0.00040232693 -330.02075 0 342800 -330.02075 -330.02075 0.020720111 0.025664945 0.0238676 0.01262779 -330.02075 0 342900 -330.02075 -330.02075 0.0016569374 0.0023294692 0.0018846853 0.00075665758 -330.02075 0 342916 -330.02075 -330.02075 1.2359737e-05 0.00020971422 9.9101083e-05 -0.00027173609 -330.02075 0 Loop time of 0.625782 on 1 procs for 741 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 = -330.02038465 -330.020752587 -330.020752587 Force two-norm initial, final = 0.281694 4.53262e-07 Force max component initial, final = 0.265347 3.37061e-07 Final line search alpha, max atom move = 1 3.37061e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52866 | 0.52866 | 0.52866 | 0.0 | 84.48 Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 2.56 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 3.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.13 Other | | 0.06121 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 342916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342916 -330.04682 -330.04682 -136.16432 12.529723 -67.342521 -353.68016 -330.04682 0 343000 -330.04775 -330.04775 -3.3160202 -12.588498 7.8051622 -5.164725 -330.04775 0 343100 -330.04776 -330.04776 0.13575607 0.14069312 -0.20382207 0.47039716 -330.04776 0 343200 -330.04776 -330.04776 0.18422269 0.018595631 0.77421899 -0.24014657 -330.04776 0 343300 -330.04776 -330.04776 -0.015282473 0.11677572 -0.0089453056 -0.15367783 -330.04776 0 343400 -330.04776 -330.04776 -0.005964503 0.0032632508 -0.020909887 -0.0002468729 -330.04776 0 343500 -330.04776 -330.04776 0.0013685679 0.0016389621 0.00081500795 0.0016517337 -330.04776 0 343600 -330.04776 -330.04776 -0.0017938122 -0.0011454387 -0.0010525928 -0.0031834052 -330.04776 0 343696 -330.04776 -330.04776 7.0443207e-08 -9.7140063e-09 1.8422188e-07 3.6821751e-08 -330.04776 0 Loop time of 0.648155 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.04681642 -330.047763699 -330.047763699 Force two-norm initial, final = 0.464439 1.3888e-09 Force max component initial, final = 0.438666 4.27292e-10 Final line search alpha, max atom move = 1 4.27292e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55009 | 0.55009 | 0.55009 | 0.0 | 84.87 Neigh | 0.014492 | 0.014492 | 0.014492 | 0.0 | 2.24 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.13 Other | | 0.06305 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 343696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343696 -330.08317 -330.08317 -182.03985 33.097085 -93.325117 -485.89151 -330.08317 0 343700 -330.08369 -330.08369 -399.4142 -743.35566 -329.90999 -124.97696 -330.08369 0 343800 -330.0849 -330.0849 -6.4626365 -7.4486594 -1.9868922 -9.9523578 -330.0849 0 343900 -330.08492 -330.08492 -0.021857201 0.24443065 -0.86174062 0.55173837 -330.08492 0 344000 -330.08492 -330.08492 0.12181328 0.20968086 0.2039144 -0.048155431 -330.08492 0 344100 -330.08492 -330.08492 0.10613238 0.1144488 0.1216702 0.082278124 -330.08492 0 344200 -330.08492 -330.08492 0.029482827 0.02699095 0.017267899 0.044189632 -330.08492 0 344300 -330.08492 -330.08492 0.009650803 0.013228649 -0.010471667 0.026195427 -330.08492 0 344400 -330.08492 -330.08492 0.010228025 -0.054075998 0.10750701 -0.022746937 -330.08492 0 344500 -330.08492 -330.08492 -0.00062340676 -0.00073037414 -0.00030860513 -0.00083124101 -330.08492 0 344600 -330.08492 -330.08492 -0.00010863687 -0.001129204 0.0015102776 -0.00070698419 -330.08492 0 344700 -330.08492 -330.08492 -0.00015144334 -9.8193381e-05 -0.0001197469 -0.00023638974 -330.08492 0 344800 -330.08492 -330.08492 2.1245259e-06 -9.6295638e-05 0.00010716057 -4.4913555e-06 -330.08492 0 344898 -330.08492 -330.08492 -1.0766404e-08 -1.1030172e-08 -1.0531992e-08 -1.0737047e-08 -330.08492 0 Loop time of 1.02944 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.083170961 -330.084919763 -330.084919763 Force two-norm initial, final = 0.637988 2.87605e-11 Force max component initial, final = 0.602575 1.36758e-11 Final line search alpha, max atom move = 1 1.36758e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86342 | 0.86342 | 0.86342 | 0.0 | 83.87 Neigh | 0.033724 | 0.033724 | 0.033724 | 0.0 | 3.28 Comm | 0.031284 | 0.031284 | 0.031284 | 0.0 | 3.04 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.12 Other | | 0.09952 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344898 -330.1283 -330.1283 -222.08096 54.404897 -117.56714 -603.08062 -330.1283 0 344900 -330.12853 -330.12853 -56.097331 -80.254097 -87.907047 -0.13084865 -330.12853 0 345000 -330.13097 -330.13097 -2.0725893 -1.3519182 0.62249941 -5.4883492 -330.13097 0 345100 -330.13098 -330.13098 -0.081104956 -0.10604108 -0.030264752 -0.10700903 -330.13098 0 345200 -330.13098 -330.13098 0.12877458 -0.23530324 0.20617228 0.41545469 -330.13098 0 345300 -330.13098 -330.13098 0.015962436 0.025867683 0.031993453 -0.0099738276 -330.13098 0 345400 -330.13098 -330.13098 0.092235336 0.051283935 0.071081721 0.15434035 -330.13098 0 345500 -330.13098 -330.13098 0.0038301542 0.0033168407 0.0043506779 0.0038229439 -330.13098 0 345600 -330.13098 -330.13098 0.00021499094 0.00021090341 0.00022128097 0.00021278843 -330.13098 0 345651 -330.13098 -330.13098 -1.0604055e-05 0.00021529618 -0.00022828124 -1.8827106e-05 -330.13098 0 Loop time of 0.651563 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 = -330.128297176 -330.130978618 -330.130978618 Force two-norm initial, final = 0.792251 4.05985e-07 Force max component initial, final = 0.747793 2.83015e-07 Final line search alpha, max atom move = 1 2.83015e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52825 | 0.52825 | 0.52825 | 0.0 | 81.07 Neigh | 0.041341 | 0.041341 | 0.041341 | 0.0 | 6.34 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 3.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.06048 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345651 -330.18012 -330.18012 -244.62713 84.634086 -130.65305 -687.86243 -330.18012 0 345700 -330.18357 -330.18357 17.89126 28.147424 -9.9670666 35.493421 -330.18357 0 345800 -330.18373 -330.18373 0.68867847 0.97694303 -2.8107897 3.8998821 -330.18373 0 345900 -330.18373 -330.18373 0.017627293 1.53976 -1.5341589 0.047280824 -330.18373 0 346000 -330.18373 -330.18373 -0.22058213 0.0014839082 -0.41884405 -0.24438625 -330.18373 0 346100 -330.18373 -330.18373 -0.09626577 -0.42482378 0.32328495 -0.18725849 -330.18373 0 346200 -330.18373 -330.18373 -0.030763732 0.046873672 -0.064817302 -0.074347567 -330.18373 0 346300 -330.18373 -330.18373 -0.024455718 0.026973671 -0.0098189456 -0.090521879 -330.18373 0 346400 -330.18373 -330.18373 0.0085015099 0.0041583612 0.016682452 0.0046637165 -330.18373 0 346500 -330.18373 -330.18373 0.00038505535 -0.0002919161 0.00027148686 0.0011755953 -330.18373 0 346579 -330.18373 -330.18373 1.9901867e-05 5.8202543e-05 -7.9859006e-05 8.1362064e-05 -330.18373 0 Loop time of 0.788003 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180120076 -330.183733264 -330.183733264 Force two-norm initial, final = 0.905219 1.61715e-07 Force max component initial, final = 0.852764 1.00882e-07 Final line search alpha, max atom move = 1 1.00882e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64286 | 0.64286 | 0.64286 | 0.0 | 81.58 Neigh | 0.046068 | 0.046068 | 0.046068 | 0.0 | 5.85 Comm | 0.024671 | 0.024671 | 0.024671 | 0.0 | 3.13 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.12 Other | | 0.07329 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346579 -330.23535 -330.23535 -259.11189 102.77654 -143.55732 -736.55488 -330.23535 0 346600 -330.23908 -330.23908 1.9307367 102.95808 -40.181636 -56.984233 -330.23908 0 346700 -330.23956 -330.23956 16.02687 9.0994793 27.814609 11.166521 -330.23956 0 346800 -330.23959 -330.23959 -1.3732412 -1.8059386 -1.6958058 -0.61797907 -330.23959 0 346900 -330.23959 -330.23959 0.5497535 0.99544171 0.53165823 0.12216054 -330.23959 0 347000 -330.23959 -330.23959 -0.11656639 -0.099631111 -0.14931314 -0.10075492 -330.23959 0 347078 -330.23959 -330.23959 -0.02321384 -0.036943491 0.036402867 -0.069100896 -330.23959 0 Loop time of 0.448012 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235350601 -330.239591046 -330.239591046 Force two-norm initial, final = 0.971879 0.00011441 Force max component initial, final = 0.912939 8.56649e-05 Final line search alpha, max atom move = 1 8.56649e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34775 | 0.34775 | 0.34775 | 0.0 | 77.62 Neigh | 0.044164 | 0.044164 | 0.044164 | 0.0 | 9.86 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.44 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.04004 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347078 -330.28907 -330.28907 -258.73947 107.19813 -151.90686 -731.50966 -330.28907 0 347100 -330.29298 -330.29298 -35.883824 46.424151 -51.692072 -102.38355 -330.29298 0 347200 -330.29341 -330.29341 11.16165 13.911716 17.363637 2.2095985 -330.29341 0 347300 -330.29345 -330.29345 0.19471999 0.097380331 0.11024811 0.37653154 -330.29345 0 347400 -330.29346 -330.29346 0.3301282 0.75912324 0.50122272 -0.26996136 -330.29346 0 347500 -330.29346 -330.29346 -0.067979192 -0.068151713 -0.1575562 0.02177034 -330.29346 0 347600 -330.29346 -330.29346 -0.088883864 -0.16688943 -0.11194306 0.0121809 -330.29346 0 347684 -330.29346 -330.29346 -0.030339241 -0.00085914837 -0.024167881 -0.065990693 -330.29346 0 Loop time of 0.548394 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289069867 -330.293455084 -330.293455084 Force two-norm initial, final = 0.968874 9.12881e-05 Force max component initial, final = 0.906499 8.17933e-05 Final line search alpha, max atom move = 1 8.17933e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43095 | 0.43095 | 0.43095 | 0.0 | 78.58 Neigh | 0.049461 | 0.049461 | 0.049461 | 0.0 | 9.02 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 3.28 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.04933 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 123 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 : 347684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347684 -330.33494 -330.33494 -229.71159 103.4957 -148.01048 -644.62 -330.33494 0 347700 -330.33807 -330.33807 13.538683 40.272433 56.261767 -55.918151 -330.33807 0 347800 -330.33862 -330.33862 -0.29455464 -5.3347758 3.2424447 1.2086672 -330.33862 0 347900 -330.33863 -330.33863 -0.19575149 -0.16425928 -0.039889633 -0.38310557 -330.33863 0 348000 -330.33863 -330.33863 -0.1159427 -0.1762872 -0.039203443 -0.13233744 -330.33863 0 348100 -330.33863 -330.33863 -0.042920236 0.0046591556 -0.065285553 -0.068134311 -330.33863 0 348200 -330.33863 -330.33863 -0.00080533734 -0.0014995138 0.001861179 -0.0027776772 -330.33863 0 348300 -330.33863 -330.33863 -1.0697198e-05 -2.6190192e-05 -3.7289009e-06 -2.1725025e-06 -330.33863 0 348304 -330.33863 -330.33863 -7.1260782e-05 -2.1487038e-05 -9.2124415e-05 -0.00010017089 -330.33863 0 Loop time of 0.528886 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334938663 -330.33863206 -330.33863206 Force two-norm initial, final = 0.860061 1.76506e-07 Force max component initial, final = 0.798655 1.24132e-07 Final line search alpha, max atom move = 1 1.24132e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43427 | 0.43427 | 0.43427 | 0.0 | 82.11 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 5.33 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 3.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.04937 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348304 -330.36505 -330.36505 -168.8222 93.561854 -130.69186 -469.33659 -330.36505 0 348400 -330.36724 -330.36724 15.372008 3.452256 29.338453 13.325315 -330.36724 0 348500 -330.36726 -330.36726 -0.61109035 -0.4633408 -0.24108529 -1.1288449 -330.36726 0 348600 -330.36726 -330.36726 -0.12432027 0.69968885 -0.82148784 -0.25116182 -330.36726 0 348700 -330.36727 -330.36727 -0.048294884 -0.11284508 -0.066202264 0.034162692 -330.36727 0 348800 -330.36727 -330.36727 -0.0045230513 -0.0050953947 0.0021546399 -0.010628399 -330.36727 0 348900 -330.36727 -330.36727 -0.00031266537 -0.00046299218 -0.00059605976 0.00012105582 -330.36727 0 348924 -330.36727 -330.36727 -0.00025449273 -0.00020985453 -0.00041196873 -0.00014165494 -330.36727 0 Loop time of 0.545643 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36505168 -330.367265348 -330.367265348 Force two-norm initial, final = 0.637832 6.02928e-07 Force max component initial, final = 0.581381 5.10303e-07 Final line search alpha, max atom move = 1 5.10303e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4441 | 0.4441 | 0.4441 | 0.0 | 81.39 Neigh | 0.032886 | 0.032886 | 0.032886 | 0.0 | 6.03 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 3.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.12 Other | | 0.05086 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 348924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348924 -330.37206 -330.37206 -50.562406 95.467047 -89.655204 -157.49906 -330.37206 0 349000 -330.37249 -330.37249 -5.258813 -7.3045392 -3.748961 -4.7229388 -330.37249 0 349100 -330.37251 -330.37251 0.62338296 0.13826806 -0.67878859 2.4106694 -330.37251 0 349200 -330.37251 -330.37251 0.42372748 1.4014265 0.52004457 -0.6502886 -330.37251 0 349300 -330.37251 -330.37251 0.50318749 0.79844975 0.34759171 0.363521 -330.37251 0 349400 -330.37251 -330.37251 0.028492655 0.024379162 0.011850448 0.049248355 -330.37251 0 349500 -330.37251 -330.37251 0.014539474 0.01256413 0.021643809 0.009410482 -330.37251 0 349600 -330.37251 -330.37251 0.00031178004 0.00072701151 -0.00089473164 0.0011030603 -330.37251 0 349700 -330.37251 -330.37251 -1.0302482e-07 -1.067377e-07 -1.0687897e-07 -9.5457779e-08 -330.37251 0 349742 -330.37251 -330.37251 -1.1093398e-08 -2.7361843e-09 -8.6021542e-09 -2.1941854e-08 -330.37251 0 Loop time of 0.717961 on 1 procs for 818 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 = -330.372058221 -330.372506368 -330.372506368 Force two-norm initial, final = 0.263934 3.8777e-11 Force max component initial, final = 0.19507 2.71779e-11 Final line search alpha, max atom move = 1 2.71779e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60166 | 0.60166 | 0.60166 | 0.0 | 83.80 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.36 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 3.02 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.12 Other | | 0.06946 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349742 -330.35025 -330.35025 170.63276 148.61242 -29.739668 393.02553 -330.35025 0 349800 -330.35168 -330.35168 -6.7092794 -15.724613 -8.2081501 3.8049246 -330.35168 0 349900 -330.35171 -330.35171 4.7567492 3.5539385 4.6909081 6.0254009 -330.35171 0 350000 -330.35171 -330.35171 0.39563488 0.77463585 0.39327606 0.018992732 -330.35171 0 350100 -330.35171 -330.35171 1.2504741 -0.55689142 5.0984987 -0.79018484 -330.35171 0 350200 -330.35171 -330.35171 0.93665774 -0.067147413 0.92204038 1.9550803 -330.35171 0 350300 -330.35171 -330.35171 0.054245016 0.084542358 0.0118153 0.06637739 -330.35171 0 350400 -330.35171 -330.35171 0.40913756 0.13737455 0.16599851 0.92403964 -330.35171 0 350500 -330.35171 -330.35171 0.02702288 -0.020359088 0.014222238 0.08720549 -330.35171 0 350560 -330.35171 -330.35171 0.031081597 0.013048953 0.043618824 0.036577012 -330.35171 0 Loop time of 0.717849 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350248681 -330.351711049 -330.351711049 Force two-norm initial, final = 0.542895 7.65348e-05 Force max component initial, final = 0.486756 5.40346e-05 Final line search alpha, max atom move = 1 5.40346e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59792 | 0.59792 | 0.59792 | 0.0 | 83.29 Neigh | 0.027846 | 0.027846 | 0.027846 | 0.0 | 3.88 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 3.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.12 Other | | 0.06922 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350560 -330.30138 -330.30138 338.6873 152.63579 15.476225 847.9499 -330.30138 0 350600 -330.30647 -330.30647 12.657317 21.30737 2.5337045 14.130876 -330.30647 0 350700 -330.30666 -330.30666 -1.9628593 -2.9866499 -1.2791298 -1.6227981 -330.30666 0 350800 -330.30666 -330.30666 -0.10004872 -0.15232521 -0.027953989 -0.11986696 -330.30666 0 350900 -330.30666 -330.30666 0.037260983 0.077942984 0.073361905 -0.039521942 -330.30666 0 351000 -330.30666 -330.30666 -0.059926954 -0.082162421 -0.042379639 -0.055238801 -330.30666 0 351100 -330.30666 -330.30666 -0.0023007158 -0.0031941973 -0.0015034444 -0.0022045057 -330.30666 0 351200 -330.30666 -330.30666 -2.670904e-05 -0.00018025107 3.8618961e-06 9.6262055e-05 -330.30666 0 351300 -330.30666 -330.30666 8.0548224e-08 8.1333058e-07 2.6918614e-07 -8.4087204e-07 -330.30666 0 351400 -330.30666 -330.30666 1.4223878e-08 2.8899617e-08 2.2280394e-08 -8.5083761e-09 -330.30666 0 351418 -330.30666 -330.30666 -3.6278422e-09 2.6457201e-09 -3.7088784e-09 -9.8203683e-09 -330.30666 0 Loop time of 0.707904 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301376876 -330.306664177 -330.306664177 Force two-norm initial, final = 1.10893 1.49792e-11 Force max component initial, final = 1.05032 1.2162e-11 Final line search alpha, max atom move = 1 1.2162e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59121 | 0.59121 | 0.59121 | 0.0 | 83.52 Neigh | 0.027954 | 0.027954 | 0.027954 | 0.0 | 3.95 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 3.04 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.06619 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 351418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351418 -330.23541 -330.23541 400.38279 90.324672 39.439098 1071.3846 -330.23541 0 351500 -330.24323 -330.24323 20.030998 -2.9032352 25.749956 37.246273 -330.24323 0 351600 -330.24334 -330.24334 1.4116836 0.91843777 1.092253 2.2243602 -330.24334 0 351700 -330.24334 -330.24334 0.36995092 -0.16166247 0.44945189 0.82206334 -330.24334 0 351800 -330.24334 -330.24334 0.14000956 0.029226167 0.1031526 0.2876499 -330.24334 0 351900 -330.24334 -330.24334 0.13752303 0.24079118 0.1773723 -0.0055943781 -330.24334 0 352000 -330.24334 -330.24334 0.0018885405 0.0010010191 0.0028153636 0.0018492388 -330.24334 0 352100 -330.24334 -330.24334 0.00093918052 0.00095516579 -0.0010297112 0.002892087 -330.24334 0 352200 -330.24334 -330.24334 2.6154409e-08 -3.9761471e-08 7.8814457e-08 3.9410243e-08 -330.24334 0 352297 -330.24334 -330.24334 -1.5963139e-09 -4.2698869e-09 -5.9901436e-09 5.4710889e-09 -330.24334 0 Loop time of 0.724024 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23541047 -330.243340817 -330.243340817 Force two-norm initial, final = 1.38567 1.5222e-11 Force max component initial, final = 1.3274 7.42376e-12 Final line search alpha, max atom move = 1 7.42376e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59868 | 0.59868 | 0.59868 | 0.0 | 82.69 Neigh | 0.035642 | 0.035642 | 0.035642 | 0.0 | 4.92 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 3.09 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.12 Other | | 0.06632 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352297 -330.16004 -330.16004 411.06145 17.895521 48.689817 1166.599 -330.16004 0 352300 -330.16183 -330.16183 814.86757 650.78598 498.85093 1294.9658 -330.16183 0 352400 -330.16905 -330.16905 8.6311599 18.304992 7.7629485 -0.17446044 -330.16905 0 352500 -330.16907 -330.16907 -0.12550385 -0.11171796 -0.1672515 -0.097542084 -330.16907 0 352600 -330.16907 -330.16907 -0.039271236 -0.052079437 -0.037590508 -0.028143761 -330.16907 0 352700 -330.16907 -330.16907 0.0032037471 0.001230821 0.0067825783 0.0015978419 -330.16907 0 352800 -330.16907 -330.16907 -0.0018516614 -0.015412435 -0.0015113541 0.011368805 -330.16907 0 352900 -330.16907 -330.16907 0.00016179657 -0.00034026538 0.00070934739 0.00011630769 -330.16907 0 353000 -330.16907 -330.16907 -1.2434403e-05 0.00085154921 -0.0010345449 0.00014569246 -330.16907 0 353100 -330.16907 -330.16907 1.3031873e-06 1.3523274e-06 1.1867177e-06 1.3705166e-06 -330.16907 0 353200 -330.16907 -330.16907 -2.6066902e-08 -2.7638636e-08 -1.1414936e-08 -3.9147133e-08 -330.16907 0 353224 -330.16907 -330.16907 -1.6340952e-09 -2.5197179e-09 -1.5583817e-09 -8.2418597e-10 -330.16907 0 Loop time of 0.836916 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.160037521 -330.169069355 -330.169069355 Force two-norm initial, final = 1.50406 5.39965e-12 Force max component initial, final = 1.44577 3.12438e-12 Final line search alpha, max atom move = 1 3.12438e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68658 | 0.68658 | 0.68658 | 0.0 | 82.04 Neigh | 0.043314 | 0.043314 | 0.043314 | 0.0 | 5.18 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 3.11 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.11 Other | | 0.07985 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353224 -330.08157 -330.08157 398.0876 -35.936987 52.192837 1178.0069 -330.08157 0 353300 -330.09049 -330.09049 47.55555 38.548273 101.95174 2.1666328 -330.09049 0 353400 -330.09053 -330.09053 -1.5337662 -4.0693978 -1.1249585 0.59305765 -330.09053 0 353500 -330.09053 -330.09053 -1.4976976 0.29492948 -1.6665107 -3.1215115 -330.09053 0 353600 -330.09053 -330.09053 -0.24591291 -0.2571827 0.45644764 -0.93700369 -330.09053 0 353700 -330.09053 -330.09053 -0.18725512 -0.21366667 -0.025501274 -0.32259741 -330.09053 0 353800 -330.09053 -330.09053 -0.037692457 -0.067237146 0.01851386 -0.064354085 -330.09053 0 353900 -330.09053 -330.09053 -0.0023074269 -0.0028683031 0.00041801064 -0.0044719882 -330.09053 0 354000 -330.09053 -330.09053 5.1451029e-06 4.1390841e-05 5.9209343e-05 -8.5164875e-05 -330.09053 0 354100 -330.09053 -330.09053 -1.4727444e-07 -5.9846282e-07 5.5114621e-07 -3.9450671e-07 -330.09053 0 354158 -330.09053 -330.09053 -5.2522928e-10 -1.9613437e-10 -3.2112848e-09 1.8317313e-09 -330.09053 0 Loop time of 0.797755 on 1 procs for 934 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 = -330.081565185 -330.090530788 -330.090530788 Force two-norm initial, final = 1.5185 1.03162e-11 Force max component initial, final = 1.46032 3.9819e-12 Final line search alpha, max atom move = 1 3.9819e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66359 | 0.66359 | 0.66359 | 0.0 | 83.18 Neigh | 0.031797 | 0.031797 | 0.031797 | 0.0 | 3.99 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 3.08 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.12 Other | | 0.07663 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 83 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354158 -330.00517 -330.00517 381.23287 -57.585227 56.444905 1144.8389 -330.00517 0 354200 -330.01309 -330.01309 36.825182 27.480319 102.79374 -19.798509 -330.01309 0 354300 -330.01332 -330.01332 0.33441226 1.2144884 1.5626882 -1.7739398 -330.01332 0 354400 -330.01333 -330.01333 0.43064978 0.81092197 -0.18271024 0.6637376 -330.01333 0 354500 -330.01333 -330.01333 0.12064201 0.022673681 0.1736783 0.16557404 -330.01333 0 354600 -330.01333 -330.01333 -0.068029871 0.13004094 0.044554223 -0.37868477 -330.01333 0 354700 -330.01333 -330.01333 -0.036221455 -0.02044556 -0.040570745 -0.047648061 -330.01333 0 354800 -330.01333 -330.01333 -0.0021410486 -0.0024827104 -0.001991985 -0.0019484505 -330.01333 0 354900 -330.01333 -330.01333 -0.00056937345 -0.00013745922 -0.00099743965 -0.00057322147 -330.01333 0 355000 -330.01333 -330.01333 1.9107987e-08 2.4041615e-08 2.3029354e-08 1.0252992e-08 -330.01333 0 355020 -330.01333 -330.01333 3.3488695e-08 6.9088853e-08 5.4187839e-08 -2.2810606e-08 -330.01333 0 Loop time of 0.746163 on 1 procs for 862 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005166402 -330.013328862 -330.013328862 Force two-norm initial, final = 1.47578 1.14008e-10 Force max component initial, final = 1.41961 8.57155e-11 Final line search alpha, max atom move = 1 8.57155e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61178 | 0.61178 | 0.61178 | 0.0 | 81.99 Neigh | 0.038294 | 0.038294 | 0.038294 | 0.0 | 5.13 Comm | 0.023429 | 0.023429 | 0.023429 | 0.0 | 3.14 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.12 Other | | 0.07155 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355020 -329.93496 -329.93496 353.64548 -60.221196 55.335952 1065.8217 -329.93496 0 355100 -329.94182 -329.94182 -17.34344 -12.200234 -5.7161783 -34.113907 -329.94182 0 355200 -329.9419 -329.9419 3.171674 4.4120779 -2.375517 7.4784609 -329.9419 0 355300 -329.9419 -329.9419 -0.56453983 -1.9763055 -0.30395397 0.58663996 -329.9419 0 355400 -329.9419 -329.9419 -1.0276814 -1.1154043 -1.350974 -0.61666608 -329.9419 0 355500 -329.94191 -329.94191 -0.16469363 -0.36896904 -0.060932799 -0.064179055 -329.94191 0 355600 -329.94191 -329.94191 -0.034004239 -0.016642749 -0.045458406 -0.039911563 -329.94191 0 355700 -329.94191 -329.94191 -0.040713949 -0.040243207 -0.039641114 -0.042257527 -329.94191 0 355800 -329.94191 -329.94191 -2.5886038e-06 -0.00010372636 -0.00013252467 0.00022848522 -329.94191 0 355900 -329.94191 -329.94191 1.6757444e-07 1.8084888e-07 2.0299452e-07 1.188799e-07 -329.94191 0 355984 -329.94191 -329.94191 2.5506663e-08 2.800041e-08 5.0530099e-09 4.3466569e-08 -329.94191 0 Loop time of 0.847947 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.93495617 -329.941905009 -329.941905009 Force two-norm initial, final = 1.37352 8.79793e-11 Force max component initial, final = 1.322 5.39053e-11 Final line search alpha, max atom move = 1 5.39053e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70007 | 0.70007 | 0.70007 | 0.0 | 82.56 Neigh | 0.038648 | 0.038648 | 0.038648 | 0.0 | 4.56 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 3.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.12 Other | | 0.08152 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 95 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 : 355984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355984 -329.87367 -329.87367 321.37649 -51.133728 57.585606 957.6776 -329.87367 0 356000 -329.87848 -329.87848 -117.47457 -225.96142 -33.564127 -92.898154 -329.87848 0 356100 -329.87908 -329.87908 73.592958 73.773056 37.877177 109.12864 -329.87908 0 356200 -329.87909 -329.87909 0.19923794 0.30876125 0.16076995 0.12818262 -329.87909 0 356300 -329.87909 -329.87909 0.086463646 0.074142486 0.14056913 0.044679324 -329.87909 0 356400 -329.87909 -329.87909 0.05190021 0.25361566 0.0094106747 -0.1073257 -329.87909 0 356500 -329.87909 -329.87909 0.0093357341 0.0067424806 0.013680076 0.0075846455 -329.87909 0 356509 -329.87909 -329.87909 0.00089217776 0.0010439423 0.0011288353 0.00050375572 -329.87909 0 Loop time of 0.458377 on 1 procs for 525 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 = -329.873669258 -329.879092845 -329.879092845 Force two-norm initial, final = 1.23326 2.60082e-06 Force max component initial, final = 1.1882 1.4009e-06 Final line search alpha, max atom move = 1 1.4009e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37021 | 0.37021 | 0.37021 | 0.0 | 80.77 Neigh | 0.030605 | 0.030605 | 0.030605 | 0.0 | 6.68 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 3.18 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.12 Other | | 0.04234 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 79 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 : 356509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356509 -329.82224 -329.82224 269.2244 -55.416629 48.364545 814.7253 -329.82224 0 356600 -329.8261 -329.8261 -17.490574 -35.433683 6.6464995 -23.684538 -329.8261 0 356700 -329.82612 -329.82612 -0.66721334 -0.64031351 -0.6699644 -0.6913621 -329.82612 0 356800 -329.82612 -329.82612 0.46857074 1.0467722 -0.12904445 0.48798441 -329.82612 0 356900 -329.82612 -329.82612 0.060056315 0.57949456 -0.10198945 -0.29733617 -329.82612 0 357000 -329.82612 -329.82612 0.0025971786 -0.0045690061 -0.004862844 0.017223386 -329.82612 0 357027 -329.82612 -329.82612 -0.045310962 -0.051819755 -0.049139766 -0.034973365 -329.82612 0 Loop time of 0.461007 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822237065 -329.826116042 -329.826116042 Force two-norm initial, final = 1.04944 0.000101582 Force max component initial, final = 1.0111 6.43326e-05 Final line search alpha, max atom move = 1 6.43326e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3763 | 0.3763 | 0.3763 | 0.0 | 81.62 Neigh | 0.025251 | 0.025251 | 0.025251 | 0.0 | 5.48 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 3.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.11 Other | | 0.04419 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357027 -329.78066 -329.78066 212.94551 -54.804955 37.765111 655.87638 -329.78066 0 357100 -329.78309 -329.78309 -12.76193 -17.756928 3.2989738 -23.827837 -329.78309 0 357200 -329.78314 -329.78314 -0.41060935 0.17905205 -0.58667151 -0.82420857 -329.78314 0 357300 -329.78314 -329.78314 -0.36308915 -0.22411096 -0.98422688 0.11907039 -329.78314 0 357400 -329.78314 -329.78314 0.19845021 0.15914494 0.21527018 0.22093552 -329.78314 0 357500 -329.78314 -329.78314 0.035186652 0.020896547 0.054565379 0.030098031 -329.78314 0 357600 -329.78314 -329.78314 0.17626319 0.41892493 0.0075955811 0.10226906 -329.78314 0 357700 -329.78314 -329.78314 -0.03444164 -0.034824981 -0.030658676 -0.037841264 -329.78314 0 357800 -329.78314 -329.78314 5.2043747e-06 3.7532079e-05 -3.7814763e-06 -1.8137479e-05 -329.78314 0 357900 -329.78314 -329.78314 7.4501983e-06 7.725283e-06 5.1863691e-06 9.4389429e-06 -329.78314 0 358000 -329.78314 -329.78314 -3.8772767e-08 -7.8095067e-08 -1.049179e-07 6.6694667e-08 -329.78314 0 358059 -329.78314 -329.78314 -1.4707524e-08 -1.459395e-08 -2.1415042e-09 -2.7387118e-08 -329.78314 0 Loop time of 0.882144 on 1 procs for 1032 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.780655243 -329.783137963 -329.783137963 Force two-norm initial, final = 0.845349 3.87939e-11 Force max component initial, final = 0.81415 3.39931e-11 Final line search alpha, max atom move = 1 3.39931e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73975 | 0.73975 | 0.73975 | 0.0 | 83.86 Neigh | 0.02766 | 0.02766 | 0.02766 | 0.0 | 3.14 Comm | 0.027808 | 0.027808 | 0.027808 | 0.0 | 3.15 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.12 Other | | 0.08561 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 358059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358059 -329.74882 -329.74882 162.16644 -33.821193 29.271357 491.04915 -329.74882 0 358100 -329.75017 -329.75017 -0.32994877 2.1942549 -5.1895567 2.0054555 -329.75017 0 358200 -329.75023 -329.75023 1.8674712 1.0150823 3.6296452 0.95768602 -329.75023 0 358300 -329.75023 -329.75023 0.42766526 -0.30926937 0.73126074 0.86100442 -329.75023 0 358400 -329.75023 -329.75023 0.11675513 0.26915744 0.046526933 0.034581027 -329.75023 0 358500 -329.75023 -329.75023 -0.30402356 -0.52779592 -0.23129182 -0.15298294 -329.75023 0 358600 -329.75023 -329.75023 -0.11871775 -0.14966024 -0.24057654 0.034083543 -329.75023 0 358700 -329.75023 -329.75023 -0.004574128 -0.032015426 -0.0097841047 0.028077146 -329.75023 0 358800 -329.75023 -329.75023 -0.0064830382 -0.033926732 0.036176822 -0.021699204 -329.75023 0 358900 -329.75023 -329.75023 -6.0903931e-05 -0.0002041421 -0.00024909514 0.00027052545 -329.75023 0 359000 -329.75023 -329.75023 2.3101061e-07 1.5470091e-07 1.5775518e-07 3.8057573e-07 -329.75023 0 359100 -329.75023 -329.75023 -6.4568972e-09 -2.2931108e-08 3.3400789e-09 2.2033746e-10 -329.75023 0 359109 -329.75023 -329.75023 4.9250896e-10 -3.6652588e-09 1.8352789e-09 3.3075068e-09 -329.75023 0 Loop time of 0.869057 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748821381 -329.750225584 -329.750225584 Force two-norm initial, final = 0.632089 8.33262e-12 Force max component initial, final = 0.609657 4.55147e-12 Final line search alpha, max atom move = 1 4.55147e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73942 | 0.73942 | 0.73942 | 0.0 | 85.08 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.10 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 2.99 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.03 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.12 Other | | 0.08407 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359109 -329.72724 -329.72724 115.75255 -2.1835242 19.931386 329.50978 -329.72724 0 359200 -329.72788 -329.72788 -2.3544648 0.090973885 -9.7173207 2.5629524 -329.72788 0 359300 -329.72788 -329.72788 -0.45506494 -0.34839666 -1.2550807 0.23828255 -329.72788 0 359400 -329.72788 -329.72788 0.030055976 0.038157776 0.04408084 0.0079293125 -329.72788 0 359500 -329.72788 -329.72788 0.013515959 0.013468866 0.01652619 0.010552821 -329.72788 0 359600 -329.72788 -329.72788 0.00010608909 0.00077428478 0.00072943338 -0.0011854509 -329.72788 0 359634 -329.72788 -329.72788 7.452836e-05 -6.6072201e-05 -0.0009569543 0.0012466116 -329.72788 0 Loop time of 0.432929 on 1 procs for 525 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 = -329.727241061 -329.727880013 -329.727880013 Force two-norm initial, final = 0.423314 2.04863e-06 Force max component initial, final = 0.409156 1.54789e-06 Final line search alpha, max atom move = 1 1.54789e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36173 | 0.36173 | 0.36173 | 0.0 | 83.55 Neigh | 0.01618 | 0.01618 | 0.01618 | 0.0 | 3.74 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.06 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.04116 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 359634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359634 -329.71666 -329.71666 61.728423 13.136059 10.038395 162.01082 -329.71666 0 359700 -329.71683 -329.71683 0.36314014 1.4361021 0.60927086 -0.95595255 -329.71683 0 359800 -329.71683 -329.71683 -0.42666217 -0.45244003 -0.044400748 -0.78314572 -329.71683 0 359900 -329.71683 -329.71683 -0.66184619 0.040249324 -0.34685158 -1.6789363 -329.71683 0 360000 -329.71683 -329.71683 0.13998419 0.12167132 0.21173693 0.086544312 -329.71683 0 360067 -329.71683 -329.71683 0.041426318 0.048052112 0.03431218 0.041914662 -329.71683 0 Loop time of 0.378754 on 1 procs for 433 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 = -329.71666381 -329.716829603 -329.716829603 Force two-norm initial, final = 0.209157 9.11324e-05 Force max component initial, final = 0.201191 5.96757e-05 Final line search alpha, max atom move = 1 5.96757e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31528 | 0.31528 | 0.31528 | 0.0 | 83.24 Neigh | 0.013841 | 0.013841 | 0.013841 | 0.0 | 3.65 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 3.12 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.13 Other | | 0.03725 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360067 -329.71748 -329.71748 -3.8500712 -0.26179852 -0.32129796 -10.967117 -329.71748 0 360100 -329.71749 -329.71749 -0.098963015 -0.6113557 -0.2438256 0.55829226 -329.71749 0 360200 -329.71749 -329.71749 -1.1875147 -0.43036123 -0.18302914 -2.9491538 -329.71749 0 360300 -329.71749 -329.71749 -0.08157274 0.018283332 -0.1830801 -0.079921456 -329.71749 0 360400 -329.71749 -329.71749 0.016942353 -0.11679969 -0.025250306 0.19287706 -329.71749 0 360473 -329.71749 -329.71749 -0.013459355 -0.019051532 -0.0094581092 -0.011868425 -329.71749 0 Loop time of 0.337359 on 1 procs for 406 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717479921 -329.71749495 -329.71749495 Force two-norm initial, final = 0.0210895 3.41974e-05 Force max component initial, final = 0.0136201 2.36601e-05 Final line search alpha, max atom move = 1 2.36601e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28864 | 0.28864 | 0.28864 | 0.0 | 85.56 Neigh | 0.0044231 | 0.0044231 | 0.0044231 | 0.0 | 1.31 Comm | 0.01007 | 0.01007 | 0.01007 | 0.0 | 2.98 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.13 Other | | 0.0337 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 360473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360473 -329.72958 -329.72958 -66.918555 -11.239727 -10.117608 -179.39833 -329.72958 0 360500 -329.72978 -329.72978 -6.8451976 -11.01669 -5.944697 -3.5742056 -329.72978 0 360600 -329.72979 -329.72979 0.0051766596 0.16261955 0.0058104435 -0.15290002 -329.72979 0 360700 -329.72979 -329.72979 0.16536151 -0.015604051 0.33705701 0.17463158 -329.72979 0 360800 -329.72979 -329.72979 0.21218955 0.53796753 -0.016350443 0.11495157 -329.72979 0 360900 -329.72979 -329.72979 0.071266473 0.017903303 0.025626527 0.17026959 -329.72979 0 361000 -329.72979 -329.72979 -0.074010781 -0.12863566 -0.049353749 -0.044042939 -329.72979 0 361100 -329.72979 -329.72979 0.0020327944 0.0023995954 0.002216086 0.0014827019 -329.72979 0 361200 -329.72979 -329.72979 0.0013925941 0.0013382971 0.0014764581 0.001363027 -329.72979 0 361300 -329.72979 -329.72979 1.2849378e-08 -4.0153671e-08 5.0487066e-08 2.821474e-08 -329.72979 0 361332 -329.72979 -329.72979 3.1881566e-08 3.4093882e-08 4.998908e-08 1.1561735e-08 -329.72979 0 Loop time of 0.689257 on 1 procs for 859 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 = -329.729582861 -329.729792694 -329.729792694 Force two-norm initial, final = 0.231625 2.26604e-10 Force max component initial, final = 0.222795 6.20771e-11 Final line search alpha, max atom move = 1 6.20771e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58603 | 0.58603 | 0.58603 | 0.0 | 85.02 Neigh | 0.014549 | 0.014549 | 0.014549 | 0.0 | 2.11 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 3.00 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.06702 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 361332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361332 -329.75245 -329.75245 -115.70867 5.8836716 -18.8282 -334.18148 -329.75245 0 361400 -329.75314 -329.75314 1.6699123 1.9629218 1.7774069 1.2694081 -329.75314 0 361500 -329.75315 -329.75315 -0.52302937 -2.1932013 0.070119728 0.5539935 -329.75315 0 361600 -329.75315 -329.75315 -0.35139951 0.16332025 -1.2195309 0.002012154 -329.75315 0 361700 -329.75315 -329.75315 -0.13693673 -0.017232541 -0.15693403 -0.23664363 -329.75315 0 361800 -329.75315 -329.75315 -0.039013911 -0.097555307 -0.088588926 0.069102499 -329.75315 0 361900 -329.75315 -329.75315 -0.01146733 0.012011163 0.0097382044 -0.056151359 -329.75315 0 362000 -329.75315 -329.75315 -0.0012951025 -0.0019341042 -0.00032737081 -0.0016238323 -329.75315 0 362051 -329.75315 -329.75315 -7.4021562e-05 -0.00048944442 0.00032052266 -5.314293e-05 -329.75315 0 Loop time of 0.619053 on 1 procs for 719 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752453859 -329.753152594 -329.753152594 Force two-norm initial, final = 0.429856 7.64129e-07 Force max component initial, final = 0.414995 6.07729e-07 Final line search alpha, max atom move = 1 6.07729e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52188 | 0.52188 | 0.52188 | 0.0 | 84.30 Neigh | 0.01602 | 0.01602 | 0.01602 | 0.0 | 2.59 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 3.05 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.13 Other | | 0.06137 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362051 -329.78538 -329.78538 -156.4262 33.124348 -26.928509 -475.47445 -329.78538 0 362100 -329.78678 -329.78678 -13.946102 -37.599676 5.5717491 -9.8103801 -329.78678 0 362200 -329.78682 -329.78682 -1.5440063 -0.54572232 -0.41178138 -3.6745151 -329.78682 0 362300 -329.78682 -329.78682 -1.5996352 0.54500157 -2.6953103 -2.6485969 -329.78682 0 362400 -329.78682 -329.78682 -0.73292602 -1.7090296 -0.31996333 -0.16978516 -329.78682 0 362500 -329.78682 -329.78682 0.22127963 0.19242236 0.35104281 0.12037372 -329.78682 0 362600 -329.78682 -329.78682 0.024224957 0.074492138 0.033822188 -0.035639455 -329.78682 0 362700 -329.78682 -329.78682 0.0023345782 -0.010414157 -0.023628221 0.041046113 -329.78682 0 362800 -329.78682 -329.78682 -6.9834431e-05 0.00011789664 -0.00040400285 7.6602912e-05 -329.78682 0 362900 -329.78682 -329.78682 4.3079317e-08 1.2459157e-05 1.3675311e-05 -2.6005229e-05 -329.78682 0 363000 -329.78682 -329.78682 -1.5077366e-08 -4.3098528e-08 -1.1600619e-08 9.4670496e-09 -329.78682 0 363036 -329.78682 -329.78682 3.8292797e-08 1.3763958e-07 1.3608591e-08 -3.6369782e-08 -329.78682 0 Loop time of 0.781888 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.785376033 -329.786820941 -329.786820941 Force two-norm initial, final = 0.612565 2.01064e-10 Force max component initial, final = 0.590397 1.70873e-10 Final line search alpha, max atom move = 1 1.70873e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65986 | 0.65986 | 0.65986 | 0.0 | 84.39 Neigh | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.88 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 3.04 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.12 Other | | 0.07458 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363036 -329.82799 -329.82799 -201.3504 45.25079 -34.550124 -614.75187 -329.82799 0 363100 -329.83044 -329.83044 -25.976524 -43.069402 -12.23012 -22.630051 -329.83044 0 363200 -329.83047 -329.83047 0.033807989 -0.74635296 1.4007718 -0.55299485 -329.83047 0 363300 -329.83047 -329.83047 0.35981943 0.35541745 0.16314064 0.56090021 -329.83047 0 363400 -329.83047 -329.83047 -0.039690615 -0.50168181 -0.40057476 0.78318473 -329.83047 0 363500 -329.83047 -329.83047 -0.078379751 -0.032665513 -0.12620773 -0.076266013 -329.83047 0 363578 -329.83047 -329.83047 0.028141804 0.023372945 0.028827638 0.032224829 -329.83047 0 Loop time of 0.46624 on 1 procs for 542 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 = -329.827993 -329.830469973 -329.830469973 Force two-norm initial, final = 0.791886 6.10697e-05 Force max component initial, final = 0.763233 4.00116e-05 Final line search alpha, max atom move = 1 4.00116e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38585 | 0.38585 | 0.38585 | 0.0 | 82.76 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 4.30 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 3.11 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.12 Other | | 0.04518 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363578 -329.88056 -329.88056 -250.98758 39.80963 -41.700942 -751.07143 -329.88056 0 363600 -329.884 -329.884 -25.720739 -10.548033 -19.636035 -46.978151 -329.884 0 363700 -329.88436 -329.88436 -0.58165952 -1.243285 -1.3835069 0.88181333 -329.88436 0 363800 -329.88437 -329.88437 -0.0063965979 0.14377834 0.74095118 -0.90391931 -329.88437 0 363900 -329.88437 -329.88437 0.3206206 0.070442539 0.30873078 0.58268848 -329.88437 0 364000 -329.88437 -329.88437 -0.0061435861 -0.024017308 0.024317069 -0.01873052 -329.88437 0 364100 -329.88437 -329.88437 -0.10600348 -0.049271331 -0.16282089 -0.10591823 -329.88437 0 364200 -329.88437 -329.88437 0.042213328 0.0091663625 0.069920885 0.047552737 -329.88437 0 364300 -329.88437 -329.88437 0.0027723983 0.0072161713 -0.0032224347 0.0043234583 -329.88437 0 364400 -329.88437 -329.88437 0.00018351945 0.00013638646 0.00023642971 0.00017774218 -329.88437 0 364500 -329.88437 -329.88437 3.0694276e-07 3.8369097e-07 2.6845453e-07 2.6868278e-07 -329.88437 0 364600 -329.88437 -329.88437 2.7157659e-09 2.9714415e-09 1.7537951e-09 3.4220612e-09 -329.88437 0 364607 -329.88437 -329.88437 1.1208896e-09 3.5897406e-09 1.8811234e-09 -2.1081952e-09 -329.88437 0 Loop time of 0.866775 on 1 procs for 1029 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.880559412 -329.884369027 -329.884369027 Force two-norm initial, final = 0.965977 6.22772e-12 Force max component initial, final = 0.932309 4.45442e-12 Final line search alpha, max atom move = 1 4.45442e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70929 | 0.70929 | 0.70929 | 0.0 | 81.83 Neigh | 0.046163 | 0.046163 | 0.046163 | 0.0 | 5.33 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 3.17 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.03 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.12 Other | | 0.08261 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364607 -329.94345 -329.94345 -295.85772 33.094591 -47.261821 -873.40593 -329.94345 0 364700 -329.94868 -329.94868 -2.9360252 -0.18318878 -3.0549419 -5.5699449 -329.94868 0 364800 -329.94874 -329.94874 0.63993058 1.1584167 1.1831707 -0.42179568 -329.94874 0 364900 -329.94874 -329.94874 0.67605627 -0.13326168 0.50086911 1.6605614 -329.94874 0 365000 -329.94874 -329.94874 0.17101816 -0.024500261 0.37016487 0.16738987 -329.94874 0 365100 -329.94874 -329.94874 0.063397403 -0.0074307973 -0.0014326741 0.19905568 -329.94874 0 365200 -329.94874 -329.94874 0.044614071 0.13539106 -0.11210349 0.11055464 -329.94874 0 365278 -329.94874 -329.94874 0.0077996539 -0.020838025 -0.0014393417 0.045676328 -329.94874 0 Loop time of 0.607358 on 1 procs for 671 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 = -329.943453354 -329.948736397 -329.948736397 Force two-norm initial, final = 1.12239 9.55291e-05 Force max component initial, final = 1.08391 5.66929e-05 Final line search alpha, max atom move = 1 5.66929e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48477 | 0.48477 | 0.48477 | 0.0 | 79.82 Neigh | 0.04379 | 0.04379 | 0.04379 | 0.0 | 7.21 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 3.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05812 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 365278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365278 -330.0159 -330.0159 -325.75629 36.246066 -50.554773 -962.96018 -330.0159 0 365300 -330.02208 -330.02208 2.9348201 -21.126628 27.099045 2.8320431 -330.02208 0 365400 -330.02254 -330.02254 0.98024458 3.0620703 -2.5685122 2.4471757 -330.02254 0 365500 -330.02254 -330.02254 -0.73594579 -0.19672635 -1.5860469 -0.42506411 -330.02254 0 365600 -330.02254 -330.02254 -1.0015454 -2.3736238 0.12517566 -0.756188 -330.02254 0 365700 -330.02254 -330.02254 0.021325554 -0.14495301 -0.0095942373 0.21852391 -330.02254 0 365800 -330.02254 -330.02254 0.0041034228 -0.018710293 -0.027986552 0.059007113 -330.02254 0 365900 -330.02254 -330.02254 0.010535524 0.016022486 0.0038663192 0.011717767 -330.02254 0 366000 -330.02254 -330.02254 -0.00025784794 -0.00027636457 -0.00023089297 -0.00026628628 -330.02254 0 366100 -330.02254 -330.02254 -2.3023079e-06 -8.3178682e-06 4.9950057e-06 -3.5840612e-06 -330.02254 0 366164 -330.02254 -330.02254 -7.981358e-09 -7.5579093e-09 4.1087043e-10 -1.6797035e-08 -330.02254 0 Loop time of 0.773791 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.01589944 -330.022540353 -330.022540353 Force two-norm initial, final = 1.2378 2.46802e-11 Force max component initial, final = 1.19472 2.08434e-11 Final line search alpha, max atom move = 1 2.08434e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63639 | 0.63639 | 0.63639 | 0.0 | 82.24 Neigh | 0.035599 | 0.035599 | 0.035599 | 0.0 | 4.60 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 3.21 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.12 Other | | 0.07589 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366164 -330.09514 -330.09514 -332.75178 46.983145 -44.915773 -1000.3227 -330.09514 0 366200 -330.10242 -330.10242 11.511903 13.189347 10.106404 11.239957 -330.10242 0 366300 -330.1027 -330.1027 3.4654855 11.105948 -5.9691299 5.259638 -330.1027 0 366400 -330.10272 -330.10272 -0.23715485 -1.156509 1.8973869 -1.4523424 -330.10272 0 366500 -330.10272 -330.10272 -0.15221191 -0.17270368 -0.47682479 0.19289274 -330.10272 0 366600 -330.10272 -330.10272 -0.10697601 -0.31439169 0.01566348 -0.02219981 -330.10272 0 366700 -330.10272 -330.10272 0.014642477 0.017094225 -0.045412275 0.072245482 -330.10272 0 366800 -330.10272 -330.10272 -0.062402523 -0.012038998 -0.09861371 -0.076554862 -330.10272 0 366900 -330.10272 -330.10272 -0.00078171082 -0.000641207 -0.0006761183 -0.0010278072 -330.10272 0 367000 -330.10272 -330.10272 4.7892424e-06 -3.1649992e-05 -1.7431164e-05 6.3448883e-05 -330.10272 0 367100 -330.10272 -330.10272 3.6341481e-07 1.3644715e-06 7.6226014e-07 -1.0364872e-06 -330.10272 0 367200 -330.10272 -330.10272 -4.2432303e-09 -4.5991271e-09 5.7323968e-09 -1.3862961e-08 -330.10272 0 Loop time of 0.862093 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095140328 -330.102724255 -330.102724255 Force two-norm initial, final = 1.28779 3.20098e-11 Force max component initial, final = 1.24071 1.71982e-11 Final line search alpha, max atom move = 1 1.71982e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71075 | 0.71075 | 0.71075 | 0.0 | 82.44 Neigh | 0.040791 | 0.040791 | 0.040791 | 0.0 | 4.73 Comm | 0.027177 | 0.027177 | 0.027177 | 0.0 | 3.15 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.12 Other | | 0.0821 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367200 -330.17631 -330.17631 -335.93237 32.52618 -46.313888 -994.00939 -330.17631 0 367300 -330.18426 -330.18426 -1.1809402 -1.6998867 -2.09599 0.25305613 -330.18426 0 367400 -330.18427 -330.18427 0.20092201 1.2498922 -0.10053418 -0.54659205 -330.18427 0 367500 -330.18427 -330.18427 -0.58813068 0.026737831 -1.2589684 -0.53216149 -330.18427 0 367600 -330.18428 -330.18428 -0.058063248 -0.064436161 -0.04044376 -0.069309824 -330.18428 0 367700 -330.18428 -330.18428 -0.069487711 -0.10802299 0.065197007 -0.16563716 -330.18428 0 367764 -330.18428 -330.18428 -0.022847256 -0.039195476 -0.031758573 0.0024122818 -330.18428 0 Loop time of 0.512025 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176309674 -330.184275041 -330.184275041 Force two-norm initial, final = 1.2812 7.85613e-05 Force max component initial, final = 1.23252 4.85738e-05 Final line search alpha, max atom move = 1 4.85738e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40458 | 0.40458 | 0.40458 | 0.0 | 79.02 Neigh | 0.041391 | 0.041391 | 0.041391 | 0.0 | 8.08 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 3.32 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.12 Other | | 0.04836 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367764 -330.25333 -330.25333 -322.98846 -0.66230129 -42.961802 -925.34127 -330.25333 0 367800 -330.26057 -330.26057 52.499845 36.484102 -57.105115 178.12055 -330.26057 0 367900 -330.26084 -330.26084 3.4759641 2.9798065 -1.0811707 8.5292566 -330.26084 0 368000 -330.26084 -330.26084 -0.54717352 0.38241704 -0.92389603 -1.1000416 -330.26084 0 368100 -330.26084 -330.26084 -0.15979801 -0.82782108 0.40998401 -0.061556959 -330.26084 0 368200 -330.26084 -330.26084 0.041960361 0.16349948 0.084539522 -0.12215792 -330.26084 0 368300 -330.26084 -330.26084 -0.062109088 -0.056908404 -0.012932307 -0.11648655 -330.26084 0 368400 -330.26084 -330.26084 -0.0026354251 -0.0042192666 -0.0041010112 0.00041400242 -330.26084 0 368470 -330.26084 -330.26084 0.0061157386 0.0062728375 0.0062110835 0.0058632949 -330.26084 0 Loop time of 0.594457 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.25332977 -330.260841104 -330.260841104 Force two-norm initial, final = 1.19435 1.31421e-05 Force max component initial, final = 1.14705 7.77171e-06 Final line search alpha, max atom move = 1 7.77171e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48462 | 0.48462 | 0.48462 | 0.0 | 81.52 Neigh | 0.034076 | 0.034076 | 0.034076 | 0.0 | 5.73 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 3.18 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.11 Other | | 0.05605 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 89 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 : 368470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368470 -330.31905 -330.31905 -291.10774 -48.364619 -35.145681 -789.81291 -330.31905 0 368500 -330.3247 -330.3247 -120.73023 -189.51673 -110.53058 -62.143372 -330.3247 0 368600 -330.32511 -330.32511 2.305814 -2.2759513 1.749496 7.4438971 -330.32511 0 368700 -330.32512 -330.32512 -0.50741983 -1.2065926 0.017528499 -0.33319538 -330.32512 0 368800 -330.32512 -330.32512 -0.138725 -0.4071194 0.072066051 -0.081121656 -330.32512 0 368900 -330.32512 -330.32512 -0.093312774 -0.0096705507 -0.17954661 -0.090721158 -330.32512 0 369000 -330.32512 -330.32512 -0.0013272569 -0.00014640857 -0.0028399213 -0.00099544077 -330.32512 0 369100 -330.32512 -330.32512 -7.4490772e-05 -7.8120872e-05 -7.980348e-05 -6.5547965e-05 -330.32512 0 369200 -330.32512 -330.32512 -1.9134626e-07 2.1767175e-06 2.8160365e-06 -5.5667927e-06 -330.32512 0 369300 -330.32512 -330.32512 6.7195283e-09 -3.1553964e-09 2.6777881e-08 -3.4638994e-09 -330.32512 0 369338 -330.32512 -330.32512 1.2009709e-08 1.1555592e-08 -3.6231432e-09 2.8096678e-08 -330.32512 0 Loop time of 0.739837 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.319053954 -330.325116054 -330.325116054 Force two-norm initial, final = 1.02278 4.48039e-11 Force max component initial, final = 0.97879 3.48267e-11 Final line search alpha, max atom move = 1 3.48267e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61057 | 0.61057 | 0.61057 | 0.0 | 82.53 Neigh | 0.032055 | 0.032055 | 0.032055 | 0.0 | 4.33 Comm | 0.023276 | 0.023276 | 0.023276 | 0.0 | 3.15 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.12 Other | | 0.07284 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369338 -330.36616 -330.36616 -215.85972 -84.669106 -14.374069 -548.53599 -330.36616 0 369400 -330.36949 -330.36949 -5.3357976 -0.96788131 -14.447022 -0.59248933 -330.36949 0 369500 -330.36955 -330.36955 -0.38193973 0.61253143 -1.2321019 -0.52624868 -330.36955 0 369600 -330.36955 -330.36955 -0.81041782 -1.0145301 -1.8130802 0.39635689 -330.36955 0 369700 -330.36955 -330.36955 -0.19205614 -0.66008476 0.46126037 -0.37734404 -330.36955 0 369800 -330.36955 -330.36955 -0.011942904 0.0078641227 -0.039283203 -0.0044096322 -330.36955 0 369900 -330.36955 -330.36955 -0.00014378931 -0.00013881094 0.00038215501 -0.00067471201 -330.36955 0 370000 -330.36955 -330.36955 0.00010594652 0.00014101056 7.0146713e-05 0.00010668229 -330.36955 0 370100 -330.36955 -330.36955 1.0207744e-08 1.4836307e-07 9.3267432e-08 -2.1100727e-07 -330.36955 0 370200 -330.36955 -330.36955 -5.512975e-08 -5.7662654e-08 -2.9932473e-08 -7.7794123e-08 -330.36955 0 370279 -330.36955 -330.36955 1.0608024e-08 2.4812858e-08 1.0626935e-08 -3.6157219e-09 -330.36955 0 Loop time of 0.794835 on 1 procs for 941 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366164218 -330.369550683 -330.369550683 Force two-norm initial, final = 0.717963 4.31294e-11 Force max component initial, final = 0.67961 3.07325e-11 Final line search alpha, max atom move = 1 3.07325e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65047 | 0.65047 | 0.65047 | 0.0 | 81.84 Neigh | 0.041895 | 0.041895 | 0.041895 | 0.0 | 5.27 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 3.19 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.11 Other | | 0.07599 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 103 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 : 370279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370279 -330.38852 -330.38852 -82.016828 -85.569694 27.026568 -187.50736 -330.38852 0 370300 -330.38906 -330.38906 -9.6700644 -14.695037 -0.27859415 -14.036562 -330.38906 0 370400 -330.38913 -330.38913 1.0389801 -0.6232428 -0.15280249 3.8929856 -330.38913 0 370500 -330.38913 -330.38913 -2.1073594 -1.9722144 -3.5288258 -0.82103787 -330.38913 0 370600 -330.38913 -330.38913 -0.49614665 -1.0605629 -0.26361237 -0.16426468 -330.38913 0 370700 -330.38913 -330.38913 -0.12580993 -0.27163814 0.30522135 -0.41101299 -330.38913 0 370800 -330.38913 -330.38913 0.11595413 -0.1289269 0.0075421323 0.46924716 -330.38913 0 370900 -330.38913 -330.38913 0.088182488 0.20729319 -0.1128748 0.17012907 -330.38913 0 371000 -330.38913 -330.38913 -0.035310226 -0.046468498 -0.020120175 -0.039342005 -330.38913 0 371100 -330.38913 -330.38913 -0.020247237 -0.007504094 -0.029996529 -0.023241089 -330.38913 0 371200 -330.38913 -330.38913 -0.0069199191 0.00071717094 -0.031049733 0.0095728049 -330.38913 0 371264 -330.38913 -330.38913 -0.0028066414 -0.0012930295 -0.0026017704 -0.0045251244 -330.38913 0 Loop time of 0.792253 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388522164 -330.389133442 -330.389133442 Force two-norm initial, final = 0.271373 7.89449e-06 Force max component initial, final = 0.232265 5.60548e-06 Final line search alpha, max atom move = 1 5.60548e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67063 | 0.67063 | 0.67063 | 0.0 | 84.65 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.40 Comm | 0.024303 | 0.024303 | 0.024303 | 0.0 | 3.07 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.12 Other | | 0.07707 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371264 -330.3825 -330.3825 106.20334 -62.159894 95.401219 285.36869 -330.3825 0 371300 -330.38325 -330.38325 1.6797128 -0.54168615 1.8037157 3.7771087 -330.38325 0 371400 -330.38328 -330.38328 -2.8483327 -0.3403827 -10.64196 2.4373441 -330.38328 0 371500 -330.38328 -330.38328 1.1514826 1.1301081 1.4472086 0.87713115 -330.38328 0 371600 -330.38328 -330.38328 0.38173345 -0.00114239 -0.061778422 1.2081211 -330.38328 0 371700 -330.38328 -330.38328 0.39704477 0.78247022 0.47534074 -0.066676657 -330.38328 0 371800 -330.38328 -330.38328 0.17070674 -0.11963362 0.34809345 0.28366038 -330.38328 0 371900 -330.38328 -330.38328 0.047953634 0.068450567 0.072184463 0.0032258705 -330.38328 0 372000 -330.38328 -330.38328 0.0037665091 0.010380899 -0.0014085266 0.0023271552 -330.38328 0 372046 -330.38328 -330.38328 0.00035650675 -0.0012525299 0.00076866383 0.0015533863 -330.38328 0 Loop time of 0.656104 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 = -330.382500976 -330.383278323 -330.383278323 Force two-norm initial, final = 0.395935 4.44804e-06 Force max component initial, final = 0.353456 1.92386e-06 Final line search alpha, max atom move = 1 1.92386e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55306 | 0.55306 | 0.55306 | 0.0 | 84.29 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 2.62 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.12 Other | | 0.06479 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372046 -330.35207 -330.35207 220.07514 -78.381579 143.94342 594.66358 -330.35207 0 372100 -330.35479 -330.35479 -2.1995747 -2.7836368 -4.5995666 0.78447947 -330.35479 0 372200 -330.35483 -330.35483 -0.22588707 -1.216435 -0.97703031 1.5158041 -330.35483 0 372300 -330.35483 -330.35483 1.0110589 1.2616322 1.3077633 0.46378134 -330.35483 0 372400 -330.35483 -330.35483 0.012477872 0.031061952 -0.11139179 0.11776346 -330.35483 0 372500 -330.35483 -330.35483 0.035153302 -0.019831947 0.025818545 0.099473309 -330.35483 0 372563 -330.35483 -330.35483 -0.00098314044 -0.0034302517 0.00058852423 -0.00010769383 -330.35483 0 Loop time of 0.439509 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352074118 -330.354832976 -330.354832976 Force two-norm initial, final = 0.79405 1.32731e-05 Force max component initial, final = 0.736606 4.25077e-06 Final line search alpha, max atom move = 1 4.25077e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35282 | 0.35282 | 0.35282 | 0.0 | 80.28 Neigh | 0.030481 | 0.030481 | 0.030481 | 0.0 | 6.94 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 3.25 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.11 Other | | 0.04135 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 372563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372563 -330.30615 -330.30615 267.11988 -106.30302 164.40516 743.25749 -330.30615 0 372600 -330.31006 -330.31006 -29.047065 -50.974345 -23.028379 -13.13847 -330.31006 0 372700 -330.31023 -330.31023 -7.4580335 -16.796735 2.6907308 -8.2680967 -330.31023 0 372800 -330.31023 -330.31023 -0.5013457 0.31209276 -1.0770077 -0.73912219 -330.31023 0 372900 -330.31023 -330.31023 -0.14085543 -0.14057705 -0.055607643 -0.2263816 -330.31023 0 372969 -330.31023 -330.31023 1.3395915e-06 -0.00032261146 -9.4820705e-05 0.00042145094 -330.31023 0 Loop time of 0.367343 on 1 procs for 406 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306154631 -330.310233963 -330.310233963 Force two-norm initial, final = 0.989556 1.36509e-06 Force max component initial, final = 0.9208 5.22025e-07 Final line search alpha, max atom move = 1 5.22025e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2873 | 0.2873 | 0.2873 | 0.0 | 78.21 Neigh | 0.033615 | 0.033615 | 0.033615 | 0.0 | 9.15 Comm | 0.012085 | 0.012085 | 0.012085 | 0.0 | 3.29 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03385 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372969 -330.26351 -330.26351 205.12429 49.787308 3.7004987 561.88508 -330.26351 0 373000 -330.26575 -330.26575 -11.414494 -15.790339 -8.5067329 -9.9464104 -330.26575 0 373100 -330.26586 -330.26586 -0.79917969 -1.7027966 0.36882138 -1.0635638 -330.26586 0 373200 -330.26587 -330.26587 -1.2556202 -1.9751328 -1.9125413 0.12081351 -330.26587 0 373300 -330.26587 -330.26587 -0.16504144 -0.36673106 -0.044162175 -0.084231075 -330.26587 0 373400 -330.26587 -330.26587 0.02277936 0.12683422 -0.096316409 0.03782027 -330.26587 0 373440 -330.26587 -330.26587 0.0044014648 0.0036997179 0.0034411426 0.006063534 -330.26587 0 Loop time of 0.411957 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263514645 -330.265865455 -330.265865455 Force two-norm initial, final = 0.728409 1.20572e-05 Force max component initial, final = 0.696223 7.51235e-06 Final line search alpha, max atom move = 1 7.51235e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33101 | 0.33101 | 0.33101 | 0.0 | 80.35 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 7.01 Comm | 0.01313 | 0.01313 | 0.01313 | 0.0 | 3.19 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.11 Other | | 0.03836 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 373440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373440 -330.20251 -330.20251 293.52417 -115.7562 140.50264 855.82607 -330.20251 0 373500 -330.20749 -330.20749 -3.5154709 -1.8627151 -5.4605425 -3.223155 -330.20749 0 373600 -330.20755 -330.20755 0.68147387 0.90269892 -0.037139219 1.1788619 -330.20755 0 373700 -330.20755 -330.20755 0.066768315 0.068144271 0.047965101 0.084195573 -330.20755 0 373800 -330.20755 -330.20755 -0.0048746116 -3.5025633e-05 -0.011319653 -0.0032691564 -330.20755 0 373900 -330.20755 -330.20755 -2.3374847e-06 -1.1001525e-05 0.00010010073 -9.6111654e-05 -330.20755 0 373967 -330.20755 -330.20755 3.0292306e-05 3.4378786e-05 2.6372024e-05 3.0126106e-05 -330.20755 0 Loop time of 0.451388 on 1 procs for 527 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.202507823 -330.207551651 -330.207551651 Force two-norm initial, final = 1.12658 6.78058e-08 Force max component initial, final = 1.06059 4.26242e-08 Final line search alpha, max atom move = 1 4.26242e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36577 | 0.36577 | 0.36577 | 0.0 | 81.03 Neigh | 0.027453 | 0.027453 | 0.027453 | 0.0 | 6.08 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 3.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.11 Other | | 0.04295 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 67 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 : 373967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373967 -330.14355 -330.14355 283.58084 -112.29274 135.41249 827.62276 -330.14355 0 374000 -330.14798 -330.14798 38.152935 -25.000614 35.540725 103.91869 -330.14798 0 374100 -330.14815 -330.14815 -1.1396535 -0.7604832 -1.546566 -1.1119111 -330.14815 0 374200 -330.14815 -330.14815 -0.58602639 -0.559445 -1.0641914 -0.13444277 -330.14815 0 374300 -330.14815 -330.14815 -0.42792191 0.090761429 -0.44709458 -0.9274326 -330.14815 0 374400 -330.14815 -330.14815 -0.24817842 -0.055990466 -1.2834845 0.59493975 -330.14815 0 374500 -330.14815 -330.14815 -0.023893264 -0.036013101 0.0058161556 -0.041482846 -330.14815 0 374518 -330.14815 -330.14815 -0.093020684 -0.036020689 -0.067413859 -0.1756275 -330.14815 0 Loop time of 0.477859 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143551683 -330.148153 -330.148153 Force two-norm initial, final = 1.08867 0.000246847 Force max component initial, final = 1.02584 0.000217655 Final line search alpha, max atom move = 1 0.000217655 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39215 | 0.39215 | 0.39215 | 0.0 | 82.06 Neigh | 0.024263 | 0.024263 | 0.024263 | 0.0 | 5.08 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 3.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.12 Other | | 0.04575 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374518 -330.08852 -330.08852 261.1018 -93.418776 121.60687 755.1173 -330.08852 0 374600 -330.09225 -330.09225 -3.1423158 1.7436546 -7.285294 -3.8853079 -330.09225 0 374700 -330.09229 -330.09229 -0.045722273 0.57112356 -2.8602566 2.1519662 -330.09229 0 374800 -330.09229 -330.09229 0.21960255 -0.29962326 1.350899 -0.3924681 -330.09229 0 374900 -330.09229 -330.09229 -0.066593681 0.26473131 -0.11985341 -0.34465893 -330.09229 0 375000 -330.09229 -330.09229 0.0060877642 -0.051727315 -0.41657476 0.48656536 -330.09229 0 375100 -330.09229 -330.09229 -0.053442043 -0.050014567 -0.010707019 -0.099604544 -330.09229 0 375200 -330.09229 -330.09229 0.044279475 0.044245642 0.068763092 0.019829691 -330.09229 0 375300 -330.09229 -330.09229 0.00041659139 -0.019302836 0.034034205 -0.013481595 -330.09229 0 375400 -330.09229 -330.09229 -5.5275029e-05 -2.22095e-05 8.6383995e-06 -0.00015225399 -330.09229 0 375500 -330.09229 -330.09229 -6.8810038e-07 -2.1266793e-06 2.3750749e-07 -1.7512937e-07 -330.09229 0 375600 -330.09229 -330.09229 -7.516536e-08 -4.0337725e-07 3.8380658e-07 -2.059254e-07 -330.09229 0 375689 -330.09229 -330.09229 -3.7898148e-10 -1.0685901e-09 9.0198649e-10 -9.7034084e-10 -330.09229 0 Loop time of 1.01281 on 1 procs for 1171 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 = -330.08852187 -330.092294575 -330.092294575 Force two-norm initial, final = 0.991128 3.65815e-12 Force max component initial, final = 0.936159 1.32528e-12 Final line search alpha, max atom move = 1 1.32528e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85324 | 0.85324 | 0.85324 | 0.0 | 84.25 Neigh | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.63 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 3.08 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.13 Other | | 0.1002 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375689 -330.04055 -330.04055 235.27553 -61.300915 109.38778 657.73973 -330.04055 0 375700 -330.04299 -330.04299 -119.25072 -15.910981 -220.12 -121.72118 -330.04299 0 375800 -330.04332 -330.04332 0.039300042 0.12904812 0.38032651 -0.3914745 -330.04332 0 375900 -330.04332 -330.04332 -0.37410204 -0.98231888 -0.21765168 0.077664454 -330.04332 0 376000 -330.04332 -330.04332 -0.18911979 -0.40574866 -0.33450962 0.1728989 -330.04332 0 376100 -330.04332 -330.04332 0.22728113 0.33002937 0.42349718 -0.071683154 -330.04332 0 376200 -330.04332 -330.04332 0.074521961 0.14950011 0.038452574 0.035613198 -330.04332 0 376300 -330.04332 -330.04332 0.05283949 0.076235506 -0.10512077 0.18740373 -330.04332 0 376400 -330.04332 -330.04332 -0.10019179 -0.090655627 -0.10870471 -0.10121503 -330.04332 0 376500 -330.04332 -330.04332 -0.00014193446 -0.0038837551 -0.00065060845 0.0041085601 -330.04332 0 376600 -330.04332 -330.04332 2.0715749e-06 -4.2921204e-06 7.773906e-06 2.7329392e-06 -330.04332 0 376700 -330.04332 -330.04332 3.2401363e-08 1.5926528e-07 -1.0394088e-07 4.1879681e-08 -330.04332 0 376784 -330.04332 -330.04332 1.5192859e-09 -1.7312608e-08 9.9906799e-09 1.1879786e-08 -330.04332 0 Loop time of 0.869512 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.040553617 -330.043322557 -330.043322557 Force two-norm initial, final = 0.860587 3.45208e-11 Force max component initial, final = 0.815589 2.14739e-11 Final line search alpha, max atom move = 1 2.14739e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73463 | 0.73463 | 0.73463 | 0.0 | 84.49 Neigh | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.72 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 3.02 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.12 Other | | 0.08373 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 376784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376784 -330.00156 -330.00156 191.16023 -40.962225 84.795827 529.64709 -330.00156 0 376800 -330.00315 -330.00315 -51.008392 -145.09583 9.7133355 -17.642677 -330.00315 0 376900 -330.00335 -330.00335 3.0326725 2.2609895 6.6684964 0.16853156 -330.00335 0 377000 -330.00335 -330.00335 0.74542261 1.5740633 0.83096119 -0.16875668 -330.00335 0 377100 -330.00335 -330.00335 0.72033382 2.0334573 0.018057123 0.109487 -330.00335 0 377200 -330.00335 -330.00335 0.020044867 0.12873556 0.049350474 -0.11795143 -330.00335 0 377300 -330.00335 -330.00335 0.0016367461 0.0080666076 0.0050864338 -0.0082428032 -330.00335 0 377373 -330.00335 -330.00335 -0.0061002714 -0.0066869327 -0.00036384109 -0.011250041 -330.00335 0 Loop time of 0.504864 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.001556942 -330.003350076 -330.003350076 Force two-norm initial, final = 0.691193 1.72435e-05 Force max component initial, final = 0.656871 1.39515e-05 Final line search alpha, max atom move = 1 1.39515e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41426 | 0.41426 | 0.41426 | 0.0 | 82.05 Neigh | 0.026701 | 0.026701 | 0.026701 | 0.0 | 5.29 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 3.12 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04739 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 377373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377373 -329.97259 -329.97259 142.64852 -18.267908 59.370168 386.84329 -329.97259 0 377400 -329.97348 -329.97348 -19.173099 -35.327639 -11.197817 -10.99384 -329.97348 0 377500 -329.97354 -329.97354 -3.0340361 -2.980364 -1.1367598 -4.9849844 -329.97354 0 377600 -329.97354 -329.97354 -0.2066835 -0.13367013 -0.4695158 -0.016864556 -329.97354 0 377700 -329.97354 -329.97354 -0.34330862 0.065704804 -0.67779699 -0.41783368 -329.97354 0 377800 -329.97354 -329.97354 0.010047415 -0.045045644 -0.049358593 0.12454648 -329.97354 0 377900 -329.97354 -329.97354 -0.00044184018 -0.00034766278 -0.0003144794 -0.00066337838 -329.97354 0 378000 -329.97354 -329.97354 1.1498534e-05 2.6079253e-05 -2.0408672e-05 2.8825022e-05 -329.97354 0 378100 -329.97354 -329.97354 -7.6663718e-08 3.6413613e-07 2.6236633e-07 -8.5649361e-07 -329.97354 0 378164 -329.97354 -329.97354 -6.90729e-08 -6.5223865e-08 -6.8252905e-08 -7.374193e-08 -329.97354 0 Loop time of 0.637895 on 1 procs for 791 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 = -329.972585779 -329.973542234 -329.973542234 Force two-norm initial, final = 0.503076 1.48934e-10 Force max component initial, final = 0.47984 9.1466e-11 Final line search alpha, max atom move = 1 9.1466e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53425 | 0.53425 | 0.53425 | 0.0 | 83.75 Neigh | 0.022863 | 0.022863 | 0.022863 | 0.0 | 3.58 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 3.05 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.06041 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 378164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378164 -329.95445 -329.95445 92.732615 3.3377174 35.208704 239.65142 -329.95445 0 378200 -329.9548 -329.9548 -1.0828243 0.2338413 -5.7423859 2.2600717 -329.9548 0 378300 -329.95482 -329.95482 -0.65380174 -0.57458626 -0.89050564 -0.49631332 -329.95482 0 378400 -329.95482 -329.95482 -0.49073924 0.069335027 -0.04646554 -1.4950872 -329.95482 0 378500 -329.95482 -329.95482 -0.29956511 0.067471519 -0.56675869 -0.39940817 -329.95482 0 378600 -329.95482 -329.95482 -0.052057762 -0.0028928611 -0.067721183 -0.085559242 -329.95482 0 378700 -329.95482 -329.95482 -0.011636725 -0.023170311 0.0032921694 -0.015032033 -329.95482 0 378800 -329.95482 -329.95482 -0.00040471338 -0.00030129981 -0.0013216297 0.00040878939 -329.95482 0 378900 -329.95482 -329.95482 1.27615e-05 1.2369032e-05 1.2863613e-05 1.3051855e-05 -329.95482 0 379000 -329.95482 -329.95482 -6.0150223e-08 -7.1085261e-08 -3.6622032e-08 -7.2743375e-08 -329.95482 0 379019 -329.95482 -329.95482 7.6193838e-09 3.9845522e-09 4.0396485e-09 1.4833951e-08 -329.95482 0 Loop time of 0.695291 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.954451413 -329.954815893 -329.954815893 Force two-norm initial, final = 0.310628 2.15223e-11 Force max component initial, final = 0.2973 1.84019e-11 Final line search alpha, max atom move = 1 1.84019e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59068 | 0.59068 | 0.59068 | 0.0 | 84.95 Neigh | 0.015251 | 0.015251 | 0.015251 | 0.0 | 2.19 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 3.00 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06747 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379019 -329.94785 -329.94785 34.313492 5.1852319 11.781177 85.974068 -329.94785 0 379100 -329.9479 -329.9479 -0.42222879 -1.0122546 -0.83171684 0.57728503 -329.9479 0 379200 -329.9479 -329.9479 -0.63970408 -1.0377091 -0.3971554 -0.48424775 -329.9479 0 379300 -329.9479 -329.9479 0.015483558 0.013808661 0.010909225 0.021732788 -329.9479 0 379392 -329.9479 -329.9479 0.0020478077 0.0064860548 -0.007352852 0.0070102204 -329.9479 0 Loop time of 0.30053 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.947848154 -329.947899187 -329.947899187 Force two-norm initial, final = 0.11151 1.52643e-05 Force max component initial, final = 0.106664 9.12263e-06 Final line search alpha, max atom move = 1 9.12263e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25288 | 0.25288 | 0.25288 | 0.0 | 84.14 Neigh | 0.0090148 | 0.0090148 | 0.0090148 | 0.0 | 3.00 Comm | 0.0092008 | 0.0092008 | 0.0092008 | 0.0 | 3.06 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.12 Other | | 0.029 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 379392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379392 -329.95295 -329.95295 -29.993085 -6.5004303 -11.933624 -71.5452 -329.95295 0 379400 -329.953 -329.953 -4.0499765 -0.17954777 -9.8201747 -2.1502069 -329.953 0 379500 -329.95301 -329.95301 0.53636492 0.21974116 1.3139211 0.075432548 -329.95301 0 379600 -329.95301 -329.95301 0.40831417 -0.15255249 0.99760027 0.37989472 -329.95301 0 379700 -329.95301 -329.95301 0.51965928 -0.060054995 0.27427328 1.3447596 -329.95301 0 379800 -329.95301 -329.95301 -0.38722163 -0.47622145 -0.49504455 -0.19039889 -329.95301 0 379803 -329.95301 -329.95301 0.087556374 0.12588491 0.083520799 0.053263409 -329.95301 0 Loop time of 0.336702 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.952948472 -329.953007578 -329.953007578 Force two-norm initial, final = 0.09629 0.000223096 Force max component initial, final = 0.088765 0.00015618 Final line search alpha, max atom move = 1 0.00015618 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28645 | 0.28645 | 0.28645 | 0.0 | 85.07 Neigh | 0.0067985 | 0.0067985 | 0.0067985 | 0.0 | 2.02 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 2.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03287 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379803 -329.96938 -329.96938 -87.173355 -3.8129151 -35.606186 -222.10096 -329.96938 0 379900 -329.96976 -329.96976 -0.58065932 -1.4698235 0.08960241 -0.36175688 -329.96976 0 380000 -329.96976 -329.96976 -0.3623732 0.24956575 -1.1369935 -0.19969188 -329.96976 0 380100 -329.96976 -329.96976 -0.45587653 -0.2632658 -1.3448231 0.24045935 -329.96976 0 380200 -329.96976 -329.96976 0.10446988 -0.24364931 0.21164516 0.34541379 -329.96976 0 380300 -329.96976 -329.96976 0.0024400922 -0.016103631 -0.045375822 0.06879973 -329.96976 0 380400 -329.96976 -329.96976 -0.00042706274 0.0038003865 -0.001740092 -0.0033414827 -329.96976 0 380500 -329.96976 -329.96976 0.00095561773 0.0014590346 0.0017533454 -0.00034552678 -329.96976 0 380600 -329.96976 -329.96976 4.818407e-09 -9.6356298e-08 1.35211e-07 -2.4399484e-08 -329.96976 0 380700 -329.96976 -329.96976 -2.9618786e-08 -5.1807664e-09 -7.178965e-08 -1.188594e-08 -329.96976 0 380792 -329.96976 -329.96976 3.0379984e-09 2.702021e-09 -2.7058524e-09 9.1178267e-09 -329.96976 0 Loop time of 0.820205 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969382032 -329.969763773 -329.969763773 Force two-norm initial, final = 0.290809 1.24441e-11 Force max component initial, final = 0.27555 1.13122e-11 Final line search alpha, max atom move = 1 1.13122e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70508 | 0.70508 | 0.70508 | 0.0 | 85.96 Neigh | 0.0096493 | 0.0096493 | 0.0096493 | 0.0 | 1.18 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 2.93 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.12 Other | | 0.08025 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380792 -329.99644 -329.99644 -137.03046 14.367168 -59.339958 -366.11859 -329.99644 0 380800 -329.99722 -329.99722 -8.4836138 -4.1759034 -21.715877 0.44093884 -329.99722 0 380900 -329.99742 -329.99742 -3.6772924 -3.4290999 -4.5973067 -3.0054705 -329.99742 0 381000 -329.99742 -329.99742 0.69525453 0.78962601 1.6288779 -0.33274034 -329.99742 0 381100 -329.99742 -329.99742 0.71117379 -0.055428917 1.5623231 0.62662724 -329.99742 0 381194 -329.99742 -329.99742 -0.025407722 -0.028700042 -0.024120118 -0.023403007 -329.99742 0 Loop time of 0.32956 on 1 procs for 402 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 = -329.996440317 -329.997421055 -329.997421055 Force two-norm initial, final = 0.478192 6.14632e-05 Force max component initial, final = 0.454192 3.55984e-05 Final line search alpha, max atom move = 1 3.55984e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27178 | 0.27178 | 0.27178 | 0.0 | 82.47 Neigh | 0.016336 | 0.016336 | 0.016336 | 0.0 | 4.96 Comm | 0.010157 | 0.010157 | 0.010157 | 0.0 | 3.08 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.13 Other | | 0.0308 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381194 -330.03343 -330.03343 -184.29574 31.409711 -81.672876 -502.62404 -330.03343 0 381200 -330.03486 -330.03486 -3.67801 17.218393 44.810716 -73.06314 -330.03486 0 381300 -330.03525 -330.03525 -0.7901752 -1.2894138 -2.2551876 1.1740757 -330.03525 0 381400 -330.03526 -330.03526 -0.86432359 -1.7864061 0.11347681 -0.92004145 -330.03526 0 381500 -330.03526 -330.03526 -0.95099703 -0.099898474 -0.73050354 -2.0225891 -330.03526 0 381600 -330.03526 -330.03526 0.11989036 0.008709769 0.15725771 0.19370362 -330.03526 0 381700 -330.03526 -330.03526 -0.064152245 -0.12987885 -0.031375553 -0.031202336 -330.03526 0 381800 -330.03526 -330.03526 -0.00073306382 0.007841339 0.00033599521 -0.010376526 -330.03526 0 381900 -330.03526 -330.03526 -0.00154303 -0.0015501632 -0.001544349 -0.0015345777 -330.03526 0 382000 -330.03526 -330.03526 1.3441105e-07 3.030978e-07 2.5271828e-07 -1.5258292e-07 -330.03526 0 382100 -330.03526 -330.03526 6.6769974e-09 5.3240974e-09 6.4756459e-09 8.231249e-09 -330.03526 0 Loop time of 0.768991 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033425534 -330.035259766 -330.035259766 Force two-norm initial, final = 0.656123 1.84132e-11 Force max component initial, final = 0.62346 1.02107e-11 Final line search alpha, max atom move = 1 1.02107e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64646 | 0.64646 | 0.64646 | 0.0 | 84.07 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.15 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 3.03 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.12 Other | | 0.07393 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382100 -330.07958 -330.07958 -225.82044 47.702391 -100.56215 -624.60155 -330.07958 0 382200 -330.08238 -330.08238 8.0670197 -2.2102179 27.416941 -1.0056641 -330.08238 0 382300 -330.08242 -330.08242 3.6176611 1.5649754 9.032536 0.255472 -330.08242 0 382400 -330.08242 -330.08242 0.84706064 0.68340278 2.0469391 -0.18915994 -330.08242 0 382500 -330.08242 -330.08242 -0.14408996 -0.31317862 -0.1679073 0.048816031 -330.08242 0 382600 -330.08242 -330.08242 -0.0047836471 -0.049288991 0.23222826 -0.19729021 -330.08242 0 382700 -330.08242 -330.08242 0.099544466 0.17770352 0.16807201 -0.047142136 -330.08242 0 382800 -330.08242 -330.08242 -0.246994 -0.17900051 -0.22154185 -0.34043964 -330.08242 0 382900 -330.08242 -330.08242 -0.019958145 -0.019943944 -0.019607054 -0.020323438 -330.08242 0 383000 -330.08242 -330.08242 -0.00098951796 0.00053722165 -0.0019375296 -0.0015682459 -330.08242 0 383100 -330.08242 -330.08242 -0.00042608568 -0.00070063694 0.00014791032 -0.00072553042 -330.08242 0 383200 -330.08242 -330.08242 -2.8424486e-05 -4.8427409e-05 -5.0497806e-05 1.3651758e-05 -330.08242 0 383285 -330.08242 -330.08242 2.5102035e-08 3.8235717e-08 5.2451036e-08 -1.5380648e-08 -330.08242 0 Loop time of 1.05242 on 1 procs for 1185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.079576783 -330.082421787 -330.082421787 Force two-norm initial, final = 0.814919 9.16294e-11 Force max component initial, final = 0.774635 6.50389e-11 Final line search alpha, max atom move = 1 6.50389e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85304 | 0.85304 | 0.85304 | 0.0 | 81.05 Neigh | 0.066046 | 0.066046 | 0.066046 | 0.0 | 6.28 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 3.19 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.12 Other | | 0.09827 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 161 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383285 -330.13327 -330.13327 -258.15723 66.905979 -117.21823 -724.15945 -330.13327 0 383300 -330.13661 -330.13661 -2.7200357 -10.759374 22.925611 -20.326345 -330.13661 0 383400 -330.1371 -330.1371 -6.6841647 -6.8756767 -3.1029085 -10.073909 -330.1371 0 383500 -330.13711 -330.13711 0.65263157 0.89170074 1.8274986 -0.7613046 -330.13711 0 383600 -330.13711 -330.13711 0.44161615 1.0882677 0.23738451 -0.00080377 -330.13711 0 383700 -330.13711 -330.13711 -0.05694819 -0.011113643 -0.17713779 0.017406867 -330.13711 0 383800 -330.13711 -330.13711 -0.0023764011 -0.0024281517 -0.0019164774 -0.0027845743 -330.13711 0 383900 -330.13711 -330.13711 -7.2610011e-05 -0.00025812561 -0.00051726937 0.00055756495 -330.13711 0 383979 -330.13711 -330.13711 4.560637e-06 7.3494992e-06 7.8418886e-06 -1.5094768e-06 -330.13711 0 Loop time of 0.609042 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.133268085 -330.137106693 -330.137106693 Force two-norm initial, final = 0.94518 1.43359e-08 Force max component initial, final = 0.897934 9.72192e-09 Final line search alpha, max atom move = 1 9.72192e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48741 | 0.48741 | 0.48741 | 0.0 | 80.03 Neigh | 0.04598 | 0.04598 | 0.04598 | 0.0 | 7.55 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 3.22 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05518 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383979 -330.19154 -330.19154 -269.74085 89.961743 -122.18878 -776.9955 -330.19154 0 384000 -330.19576 -330.19576 145.84529 210.93499 81.441105 145.15976 -330.19576 0 384100 -330.19616 -330.19616 13.996816 6.4500006 3.3342011 32.206247 -330.19616 0 384200 -330.19618 -330.19618 -0.58584361 -1.7175127 0.0093318672 -0.049350014 -330.19618 0 384300 -330.19618 -330.19618 0.1287289 0.20631775 0.0092555149 0.17061345 -330.19618 0 384400 -330.19618 -330.19618 0.032911709 0.20559089 -0.38907099 0.28221523 -330.19618 0 384500 -330.19618 -330.19618 0.0012949882 -0.033120385 0.023105692 0.013899658 -330.19618 0 384600 -330.19618 -330.19618 8.087837e-05 7.6486399e-05 6.0116624e-05 0.00010603209 -330.19618 0 384700 -330.19618 -330.19618 -1.4755667e-05 -1.397014e-05 -1.3824398e-05 -1.6472463e-05 -330.19618 0 384782 -330.19618 -330.19618 -1.4393876e-09 -6.1809009e-09 -1.3083692e-11 1.8758218e-09 -330.19618 0 Loop time of 0.677447 on 1 procs for 803 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 = -330.191544639 -330.196182031 -330.196182031 Force two-norm initial, final = 1.01598 1.88531e-11 Force max component initial, final = 0.963244 7.65896e-12 Final line search alpha, max atom move = 1 7.65896e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55746 | 0.55746 | 0.55746 | 0.0 | 82.29 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 5.28 Comm | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.08 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.11 Other | | 0.06243 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 91 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 : 384782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384782 -330.25002 -330.25002 -271.37453 96.245649 -127.44585 -782.92338 -330.25002 0 384800 -330.25424 -330.25424 -74.194831 -156.18894 -119.05809 52.662534 -330.25424 0 384900 -330.2549 -330.2549 11.985884 6.2637066 18.708987 10.984959 -330.2549 0 385000 -330.25491 -330.25491 -0.71260896 -0.10898158 -1.2474322 -0.78141309 -330.25491 0 385100 -330.25491 -330.25491 -0.47767646 -0.64904015 0.17136808 -0.95535732 -330.25491 0 385200 -330.25491 -330.25491 -0.0071899391 -0.015507751 0.010905644 -0.01696771 -330.25491 0 385300 -330.25491 -330.25491 -0.016748392 0.005615023 -0.024612953 -0.031247246 -330.25491 0 385354 -330.25491 -330.25491 -0.0025533111 -0.002426031 -0.0064669119 0.0012330096 -330.25491 0 Loop time of 0.522788 on 1 procs for 572 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 = -330.250017762 -330.254905466 -330.254905466 Force two-norm initial, final = 1.02606 1.59494e-05 Force max component initial, final = 0.970371 8.01401e-06 Final line search alpha, max atom move = 1 8.01401e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41752 | 0.41752 | 0.41752 | 0.0 | 79.86 Neigh | 0.03926 | 0.03926 | 0.03926 | 0.0 | 7.51 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.19 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.0486 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 93 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 : 385354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385354 -330.30254 -330.30254 -248.37081 92.923 -122.28278 -715.75266 -330.30254 0 385400 -330.30673 -330.30673 -12.558625 -33.155183 -42.76482 38.244127 -330.30673 0 385500 -330.30696 -330.30696 6.0435334 -8.0528724 28.817085 -2.6336126 -330.30696 0 385600 -330.30697 -330.30697 0.69284725 0.42265014 1.1205737 0.53531794 -330.30697 0 385700 -330.30697 -330.30697 -0.011989261 -0.014122413 -0.012645943 -0.0091994276 -330.30697 0 385800 -330.30697 -330.30697 -0.00013578483 -0.0022275581 0.001419308 0.00040089554 -330.30697 0 385889 -330.30697 -330.30697 5.3760494e-07 6.1054417e-06 -7.3605341e-06 2.8679072e-06 -330.30697 0 Loop time of 0.46703 on 1 procs for 535 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 = -330.302540468 -330.30697191 -330.30697191 Force two-norm initial, final = 0.941196 1.55775e-08 Force max component initial, final = 0.886928 9.11971e-09 Final line search alpha, max atom move = 1 9.11971e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36588 | 0.36588 | 0.36588 | 0.0 | 78.34 Neigh | 0.044214 | 0.044214 | 0.044214 | 0.0 | 9.47 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 3.26 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.0411 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385889 -330.34174 -330.34174 -196.98982 81.33629 -106.4447 -565.86104 -330.34174 0 385900 -330.34428 -330.34428 -8.138593 87.251787 121.8129 -233.48047 -330.34428 0 386000 -330.34476 -330.34476 2.1979278 16.186516 -5.6328854 -3.9598471 -330.34476 0 386100 -330.34479 -330.34479 0.63502817 0.66440573 1.1165593 0.12411945 -330.34479 0 386200 -330.34479 -330.34479 -0.59648905 -0.46227195 -1.7528759 0.42568065 -330.34479 0 386300 -330.34479 -330.34479 0.07563435 -0.021380573 -0.013106995 0.26139062 -330.34479 0 386384 -330.34479 -330.34479 -0.005233699 -0.054361809 0.0017728219 0.03688789 -330.34479 0 Loop time of 0.430481 on 1 procs for 495 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341739397 -330.344792099 -330.344792099 Force two-norm initial, final = 0.748604 9.56004e-05 Force max component initial, final = 0.701045 6.73192e-05 Final line search alpha, max atom move = 1 6.73192e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34612 | 0.34612 | 0.34612 | 0.0 | 80.40 Neigh | 0.031126 | 0.031126 | 0.031126 | 0.0 | 7.23 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 3.19 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.03893 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386384 -330.35989 -330.35989 -98.990188 73.563421 -73.504558 -297.02943 -330.35989 0 386400 -330.36078 -330.36078 -53.48145 -119.28562 -2.4405791 -38.718152 -330.36078 0 386500 -330.36095 -330.36095 -1.2558419 -3.1263329 1.6495109 -2.2907038 -330.36095 0 386600 -330.36096 -330.36096 2.0839718 2.0081005 0.75380764 3.4900071 -330.36096 0 386700 -330.36096 -330.36096 -0.16113538 -0.37611599 0.029711501 -0.13700164 -330.36096 0 386800 -330.36096 -330.36096 -0.013856075 0.00868762 -0.027224144 -0.023031701 -330.36096 0 386900 -330.36096 -330.36096 -0.0017449887 -0.0041263714 0.0082343971 -0.0093429917 -330.36096 0 387000 -330.36096 -330.36096 0.0018794759 0.0019397933 -0.00046941351 0.004168048 -330.36096 0 387100 -330.36096 -330.36096 -2.10357e-05 -0.00012435581 -0.00010042123 0.00016166993 -330.36096 0 387145 -330.36096 -330.36096 9.8542551e-05 9.668725e-05 0.00017552333 2.3417073e-05 -330.36096 0 Loop time of 0.654762 on 1 procs for 761 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359891648 -330.36095717 -330.36095717 Force two-norm initial, final = 0.406321 2.51044e-07 Force max component initial, final = 0.367931 2.17417e-07 Final line search alpha, max atom move = 1 2.17417e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54709 | 0.54709 | 0.54709 | 0.0 | 83.56 Neigh | 0.023583 | 0.023583 | 0.023583 | 0.0 | 3.60 Comm | 0.019925 | 0.019925 | 0.019925 | 0.0 | 3.04 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.06319 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 387145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387145 -330.35108 -330.35108 83.953416 102.04595 -23.208811 173.02311 -330.35108 0 387200 -330.35157 -330.35157 -5.1049854 7.5552785 -7.6869915 -15.183243 -330.35157 0 387300 -330.35159 -330.35159 -2.5936984 -0.07947298 -5.1088014 -2.5928209 -330.35159 0 387400 -330.35159 -330.35159 -0.59584855 -0.7765152 -0.061511195 -0.94951926 -330.35159 0 387500 -330.35159 -330.35159 -0.23681726 -0.098794329 -0.077193342 -0.53446411 -330.35159 0 387600 -330.35159 -330.35159 0.34028465 0.56734148 0.81949753 -0.36598508 -330.35159 0 387700 -330.35159 -330.35159 0.23784919 -0.075780726 0.53663371 0.25269458 -330.35159 0 387800 -330.35159 -330.35159 0.048228951 0.10647236 -0.10811518 0.14632967 -330.35159 0 387900 -330.35159 -330.35159 -0.064202539 -0.13846309 -0.016219676 -0.037924854 -330.35159 0 387967 -330.35159 -330.35159 0.016302452 0.023697499 0.02015952 0.005050337 -330.35159 0 Loop time of 0.728729 on 1 procs for 822 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 = -330.351082967 -330.35159193 -330.35159193 Force two-norm initial, final = 0.264666 4.45633e-05 Force max component initial, final = 0.214303 2.93517e-05 Final line search alpha, max atom move = 1 2.93517e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61166 | 0.61166 | 0.61166 | 0.0 | 83.94 Neigh | 0.022755 | 0.022755 | 0.022755 | 0.0 | 3.12 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.04 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.12 Other | | 0.07109 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 387967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387967 -330.31355 -330.31355 279.37264 122.79231 22.194805 693.13082 -330.31355 0 388000 -330.31705 -330.31705 1.3756934 10.777268 2.4335041 -9.0836924 -330.31705 0 388100 -330.31722 -330.31722 3.4217051 3.4161747 -0.045883423 6.8948241 -330.31722 0 388200 -330.31722 -330.31722 0.53191332 0.43503675 1.1186656 0.042037666 -330.31722 0 388300 -330.31722 -330.31722 1.0849574 -0.14920376 2.4484174 0.95565851 -330.31722 0 388400 -330.31722 -330.31722 -0.1041367 0.013268576 -0.24630339 -0.079375268 -330.31722 0 388500 -330.31722 -330.31722 -0.035397341 -0.029978771 -0.057571702 -0.018641548 -330.31722 0 388600 -330.31722 -330.31722 -0.04328379 -0.085663835 -0.027380175 -0.01680736 -330.31722 0 388700 -330.31722 -330.31722 0.0094436397 0.031052897 0.017816103 -0.020538081 -330.31722 0 388800 -330.31722 -330.31722 5.5234127e-05 0.00015643179 0.00040951543 -0.00040024484 -330.31722 0 388806 -330.31722 -330.31722 0.00016734856 0.00034089512 -0.00021488979 0.00037604035 -330.31722 0 Loop time of 0.719453 on 1 procs for 839 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313552467 -330.31722491 -330.31722491 Force two-norm initial, final = 0.906725 8.12823e-07 Force max component initial, final = 0.858561 4.65723e-07 Final line search alpha, max atom move = 1 4.65723e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60461 | 0.60461 | 0.60461 | 0.0 | 84.04 Neigh | 0.023615 | 0.023615 | 0.023615 | 0.0 | 3.28 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.0687 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 388806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388806 -330.256 -330.256 358.38722 69.575667 44.920861 960.66513 -330.256 0 388900 -330.2625 -330.2625 1.6464418 -25.815133 18.359097 12.395361 -330.2625 0 389000 -330.26253 -330.26253 -1.9958808 -4.2947937 0.11291744 -1.8057661 -330.26253 0 389100 -330.26253 -330.26253 -0.24176868 0.44519159 -0.54461915 -0.62587848 -330.26253 0 389200 -330.26253 -330.26253 0.0025165668 0.027237871 -0.0042443963 -0.015443774 -330.26253 0 389300 -330.26253 -330.26253 9.871413e-06 -1.6352187e-05 0.0004130776 -0.00036711117 -330.26253 0 389400 -330.26253 -330.26253 -1.6898024e-06 -2.8024912e-06 -8.6500326e-07 -1.4019126e-06 -330.26253 0 389500 -330.26253 -330.26253 -1.1834804e-08 -4.5495935e-09 -8.3361869e-09 -2.2618631e-08 -330.26253 0 389525 -330.26253 -330.26253 -2.9579723e-09 -1.4112531e-08 6.8074179e-09 -1.5688043e-09 -330.26253 0 Loop time of 0.581304 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256002752 -330.262527242 -330.262527242 Force two-norm initial, final = 1.24206 2.68133e-11 Force max component initial, final = 1.19019 1.74922e-11 Final line search alpha, max atom move = 1 1.74922e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47462 | 0.47462 | 0.47462 | 0.0 | 81.65 Neigh | 0.03542 | 0.03542 | 0.03542 | 0.0 | 6.09 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 3.12 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.05235 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 95 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 : 389525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389525 -330.18669 -330.18669 378.46743 -0.11084586 51.488898 1084.0242 -330.18669 0 389600 -330.19459 -330.19459 13.319009 40.275707 -14.810074 14.491393 -330.19459 0 389700 -330.19465 -330.19465 0.1765071 -3.1156358 0.31866561 3.3264914 -330.19465 0 389800 -330.19465 -330.19465 0.12293853 0.14737099 0.6747852 -0.4533406 -330.19465 0 389900 -330.19465 -330.19465 -0.079604382 -0.10018349 -0.076624287 -0.062005372 -330.19465 0 390000 -330.19465 -330.19465 0.0013814042 0.0020088165 -0.0011213696 0.0032567658 -330.19465 0 390100 -330.19465 -330.19465 0.001107073 0.00071020682 0.001368414 0.0012425981 -330.19465 0 390200 -330.19465 -330.19465 1.9428799e-05 -9.6774028e-06 -0.00018971989 0.00025768369 -330.19465 0 390300 -330.19465 -330.19465 4.798018e-08 -1.7265567e-07 3.1422862e-07 2.3675904e-09 -330.19465 0 390355 -330.19465 -330.19465 9.234358e-08 4.5887909e-08 9.2944219e-08 1.3819861e-07 -330.19465 0 Loop time of 0.725817 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.186687075 -330.194648254 -330.194648254 Force two-norm initial, final = 1.39833 2.18407e-10 Force max component initial, final = 1.34336 1.71218e-10 Final line search alpha, max atom move = 1 1.71218e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60002 | 0.60002 | 0.60002 | 0.0 | 82.67 Neigh | 0.033021 | 0.033021 | 0.033021 | 0.0 | 4.55 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 3.09 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.06933 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 390355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390355 -330.11229 -330.11229 376.30768 -48.828902 57.623537 1120.1284 -330.11229 0 390400 -330.12025 -330.12025 28.133181 16.160539 49.704699 18.534306 -330.12025 0 390500 -330.1205 -330.1205 -5.092531 2.6952879 -6.6341826 -11.338698 -330.1205 0 390600 -330.1205 -330.1205 -0.3969012 -0.43308561 0.066067809 -0.82368581 -330.1205 0 390700 -330.12051 -330.12051 -1.1025099 -1.0589806 -1.6417512 -0.60679809 -330.12051 0 390761 -330.12051 -330.12051 -0.00031768923 0.006818763 0.00043163161 -0.0082034623 -330.12051 0 Loop time of 0.358058 on 1 procs for 406 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112286885 -330.120505145 -330.120505145 Force two-norm initial, final = 1.44556 3.24071e-05 Force max component initial, final = 1.38846 1.01662e-05 Final line search alpha, max atom move = 1 1.01662e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27876 | 0.27876 | 0.27876 | 0.0 | 77.85 Neigh | 0.03562 | 0.03562 | 0.03562 | 0.0 | 9.95 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 3.30 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.11 Other | | 0.0314 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 93 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 : 390761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390761 -330.03843 -330.03843 361.82911 -71.738959 60.875564 1096.3507 -330.03843 0 390800 -330.04578 -330.04578 -9.3566312 -8.3520494 -6.237076 -13.480768 -330.04578 0 390900 -330.04605 -330.04605 -0.54124394 -0.6331641 -0.54816893 -0.44239878 -330.04605 0 391000 -330.04605 -330.04605 -0.27393496 -0.62796661 0.053928186 -0.24776646 -330.04605 0 391100 -330.04605 -330.04605 -0.18916827 -0.47361618 -0.019598654 -0.074289986 -330.04605 0 391200 -330.04605 -330.04605 0.17286337 0.45959233 0.25027667 -0.1912789 -330.04605 0 391300 -330.04605 -330.04605 -0.0042407989 0.010476313 0.0023485982 -0.025547308 -330.04605 0 391400 -330.04605 -330.04605 -0.0028907702 -0.0051909315 0.0082976226 -0.011779002 -330.04605 0 391500 -330.04605 -330.04605 9.0934373e-05 0.00055892483 -0.00062688878 0.00034076706 -330.04605 0 391600 -330.04605 -330.04605 0.00012168439 0.00012921842 0.00010613038 0.00012970437 -330.04605 0 391694 -330.04605 -330.04605 3.6630984e-07 3.4786608e-07 4.2899303e-07 3.2207041e-07 -330.04605 0 Loop time of 0.760374 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.03842963 -330.046048381 -330.046048381 Force two-norm initial, final = 1.41561 7.96406e-10 Force max component initial, final = 1.35935 5.32024e-10 Final line search alpha, max atom move = 1 5.32024e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63261 | 0.63261 | 0.63261 | 0.0 | 83.20 Neigh | 0.032362 | 0.032362 | 0.032362 | 0.0 | 4.26 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 3.05 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.12 Other | | 0.07107 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 391694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391694 -329.96939 -329.96939 344.68725 -67.30438 66.349671 1035.0164 -329.96939 0 391700 -329.97403 -329.97403 -9.1663219 165.03701 -73.684864 -118.85112 -329.97403 0 391800 -329.976 -329.976 -23.638593 -9.9318195 -35.2502 -25.733758 -329.976 0 391900 -329.97601 -329.97601 0.30467582 -0.35235468 0.93881701 0.32756513 -329.97601 0 392000 -329.97601 -329.97601 0.071135437 -0.03507752 0.053150093 0.19533374 -329.97601 0 392100 -329.97601 -329.97601 -0.014330327 -0.020596432 -0.029203173 0.0068086244 -329.97601 0 392166 -329.97601 -329.97601 0.030929271 0.032848767 0.054307131 0.005631914 -329.97601 0 Loop time of 0.438864 on 1 procs for 472 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 = -329.969389944 -329.976008259 -329.976008259 Force two-norm initial, final = 1.33572 8.01529e-05 Force max component initial, final = 1.28363 6.73682e-05 Final line search alpha, max atom move = 1 6.73682e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34503 | 0.34503 | 0.34503 | 0.0 | 78.62 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 8.83 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 3.27 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.11 Other | | 0.04013 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392166 -329.90844 -329.90844 314.71261 -56.293242 66.487227 933.94386 -329.90844 0 392200 -329.9135 -329.9135 -3.0775653 -2.8008964 -15.121061 8.6892619 -329.9135 0 392300 -329.91369 -329.91369 2.4236254 -4.9868976 14.752104 -2.4943306 -329.91369 0 392400 -329.9137 -329.9137 1.1936631 0.54128441 -0.56326843 3.6029733 -329.9137 0 392500 -329.9137 -329.9137 0.56931075 1.1617618 -0.63146388 1.1776344 -329.9137 0 392600 -329.9137 -329.9137 -0.048253176 -0.15793706 -0.073534779 0.086712309 -329.9137 0 392700 -329.9137 -329.9137 -0.01528543 -0.0024402414 -0.018263355 -0.025152693 -329.9137 0 392800 -329.9137 -329.9137 -0.00072718808 -0.00030776359 -0.00078040934 -0.0010933913 -329.9137 0 392807 -329.9137 -329.9137 0.00024195924 -0.0003252912 0.0012548121 -0.00020364316 -329.9137 0 Loop time of 0.553922 on 1 procs for 641 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 = -329.908443785 -329.913697119 -329.913697119 Force two-norm initial, final = 1.20454 1.71257e-06 Force max component initial, final = 1.15859 1.557e-06 Final line search alpha, max atom move = 1 1.557e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45045 | 0.45045 | 0.45045 | 0.0 | 81.32 Neigh | 0.033174 | 0.033174 | 0.033174 | 0.0 | 5.99 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 3.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.12 Other | | 0.05198 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392807 -329.85698 -329.85698 271.96545 -50.899954 62.278303 804.51799 -329.85698 0 392900 -329.86079 -329.86079 4.8641036 4.9424439 3.5001385 6.1497284 -329.86079 0 393000 -329.86079 -329.86079 0.61365675 0.78843565 -0.15585689 1.2083915 -329.86079 0 393100 -329.86079 -329.86079 0.68221719 0.88098171 -0.27230573 1.4379756 -329.86079 0 393200 -329.86079 -329.86079 -0.056517863 0.028112711 -0.090366211 -0.10730009 -329.86079 0 393300 -329.86079 -329.86079 -0.0045774467 -0.021372588 -0.0058921137 0.013532362 -329.86079 0 393313 -329.86079 -329.86079 0.040289495 0.066448487 0.030505811 0.023914186 -329.86079 0 Loop time of 0.449014 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856980859 -329.86079249 -329.86079249 Force two-norm initial, final = 1.03737 9.66245e-05 Force max component initial, final = 0.998285 8.24811e-05 Final line search alpha, max atom move = 1 8.24811e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36491 | 0.36491 | 0.36491 | 0.0 | 81.27 Neigh | 0.026499 | 0.026499 | 0.026499 | 0.0 | 5.90 Comm | 0.014178 | 0.014178 | 0.014178 | 0.0 | 3.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.12 Other | | 0.04277 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393313 -329.81531 -329.81531 216.86509 -50.691957 49.473106 651.81411 -329.81531 0 393400 -329.81777 -329.81777 2.8010611 -1.5180642 1.2328334 8.6884143 -329.81777 0 393500 -329.81779 -329.81779 -0.59525063 0.17297797 -0.85745064 -1.1012792 -329.81779 0 393600 -329.81779 -329.81779 -0.026819188 -0.064274648 0.09249065 -0.10867357 -329.81779 0 393700 -329.81779 -329.81779 0.016975345 -0.0034649667 0.0029627071 0.051428294 -329.81779 0 393800 -329.81779 -329.81779 0.044457018 0.041235646 0.028376609 0.063758799 -329.81779 0 393900 -329.81779 -329.81779 -5.4631681e-05 -0.00063826375 -0.00023749699 0.0007118657 -329.81779 0 394000 -329.81779 -329.81779 -2.6708152e-05 5.0341838e-06 -4.4823743e-05 -4.0334898e-05 -329.81779 0 394100 -329.81779 -329.81779 -9.6469246e-09 -3.5967197e-09 -2.413366e-08 -1.2103944e-09 -329.81779 0 394121 -329.81779 -329.81779 -4.2276892e-09 -6.1868574e-09 -1.0829062e-08 4.3328522e-09 -329.81779 0 Loop time of 0.700736 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.81531279 -329.817788094 -329.817788094 Force two-norm initial, final = 0.84079 2.37838e-11 Force max component initial, final = 0.808984 1.34425e-11 Final line search alpha, max atom move = 1 1.34425e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 82.01 Neigh | 0.035812 | 0.035812 | 0.035812 | 0.0 | 5.11 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 3.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.12 Other | | 0.06714 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394121 -329.78346 -329.78346 164.13698 -32.593437 37.364137 487.64024 -329.78346 0 394200 -329.78485 -329.78485 0.79039303 1.6444988 -0.66281787 1.3894982 -329.78485 0 394300 -329.78486 -329.78486 -0.83035156 -1.2565126 0.98437432 -2.2189164 -329.78486 0 394400 -329.78486 -329.78486 -0.35193508 -0.21313718 -0.44952096 -0.3931471 -329.78486 0 394500 -329.78486 -329.78486 0.065394408 0.21840013 0.0013965613 -0.02361347 -329.78486 0 394600 -329.78486 -329.78486 0.10329346 0.15005017 0.1653435 -0.0055132807 -329.78486 0 394700 -329.78486 -329.78486 0.015999927 0.02634576 0.016194813 0.0054592096 -329.78486 0 394800 -329.78486 -329.78486 -0.0089391297 -0.0086460835 -0.015145458 -0.0030258472 -329.78486 0 394886 -329.78486 -329.78486 -7.9647982e-06 -2.4664286e-05 -2.4597042e-06 3.2295959e-06 -329.78486 0 Loop time of 0.66286 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.78346445 -329.784863901 -329.784863901 Force two-norm initial, final = 0.628301 5.93348e-08 Force max component initial, final = 0.605336 3.06234e-08 Final line search alpha, max atom move = 1 3.06234e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55821 | 0.55821 | 0.55821 | 0.0 | 84.21 Neigh | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.66 Comm | 0.020321 | 0.020321 | 0.020321 | 0.0 | 3.07 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.12 Other | | 0.06571 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394886 -329.76191 -329.76191 117.25164 -2.0684483 25.739186 328.08419 -329.76191 0 394900 -329.76247 -329.76247 31.695639 46.903975 8.0730191 40.109924 -329.76247 0 395000 -329.76255 -329.76255 0.35222804 0.3423082 0.2491835 0.46519241 -329.76255 0 395100 -329.76255 -329.76255 0.014770171 0.53133019 -0.32257333 -0.16444635 -329.76255 0 395200 -329.76255 -329.76255 -0.0016026122 -0.0044912434 -0.010984553 0.01066796 -329.76255 0 395300 -329.76255 -329.76255 -1.5045216e-05 0.0013228848 0.0011208123 -0.0024888327 -329.76255 0 395399 -329.76255 -329.76255 1.5390389e-07 4.4827618e-08 8.3148528e-07 -4.1460124e-07 -329.76255 0 Loop time of 0.413505 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.761912872 -329.762548563 -329.762548563 Force two-norm initial, final = 0.421815 3.99365e-09 Force max component initial, final = 0.407327 1.03243e-09 Final line search alpha, max atom move = 1 1.03243e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34571 | 0.34571 | 0.34571 | 0.0 | 83.60 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 3.62 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 3.10 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03942 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395399 -329.75142 -329.75142 62.297798 12.674236 13.037723 161.18144 -329.75142 0 395400 -329.75143 -329.75143 -46.637687 -67.731352 -68.281452 -3.9002558 -329.75143 0 395500 -329.75159 -329.75159 -0.82864367 -0.87143702 -0.59223936 -1.0222546 -329.75159 0 395600 -329.75159 -329.75159 -0.30271218 -0.18256856 -0.43442479 -0.2911432 -329.75159 0 395700 -329.75159 -329.75159 -0.17892636 -0.29413306 0.027015711 -0.26966173 -329.75159 0 395800 -329.75159 -329.75159 0.084116867 0.087316859 0.081352198 0.083681543 -329.75159 0 395900 -329.75159 -329.75159 -0.036755166 -0.030704995 -0.038230823 -0.041329679 -329.75159 0 395991 -329.75159 -329.75159 -0.00043271006 2.403755e-05 0.00032181964 -0.0016439874 -329.75159 0 Loop time of 0.481701 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.751424188 -329.751586535 -329.751586535 Force two-norm initial, final = 0.208102 2.21265e-06 Force max component initial, final = 0.200133 2.04126e-06 Final line search alpha, max atom move = 1 2.04126e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 85.45 Neigh | 0.0073543 | 0.0073543 | 0.0073543 | 0.0 | 1.53 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 3.00 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.13 Other | | 0.04759 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 395991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395991 -329.75238 -329.75238 -4.0445937 -0.62229585 -0.18762547 -11.32386 -329.75238 0 396000 -329.7524 -329.7524 -9.2250115 -19.489809 -8.2103003 0.025075204 -329.7524 0 396100 -329.7524 -329.7524 -0.91084204 -0.088187905 -1.3419435 -1.3023947 -329.7524 0 396200 -329.7524 -329.7524 0.16241369 -0.26233082 0.044221916 0.70534996 -329.7524 0 396300 -329.7524 -329.7524 0.0045092064 0.010298978 -2.4193005e-05 0.0032528346 -329.7524 0 396400 -329.7524 -329.7524 9.0619967e-06 -0.00018592922 0.00036112748 -0.00014801227 -329.7524 0 396500 -329.7524 -329.7524 -3.0261178e-07 -4.0269737e-06 -5.8888006e-06 9.0079389e-06 -329.7524 0 396600 -329.7524 -329.7524 2.908165e-08 -2.7636931e-07 3.3390198e-07 2.9712284e-08 -329.7524 0 396700 -329.7524 -329.7524 -2.1851639e-08 -4.2510294e-08 -1.5868202e-08 -7.1764228e-09 -329.7524 0 396748 -329.7524 -329.7524 -1.5365409e-08 -1.6769092e-08 -2.7133378e-08 -2.1937569e-09 -329.7524 0 Loop time of 0.620783 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752384575 -329.752400265 -329.752400265 Force two-norm initial, final = 0.0216816 4.02133e-11 Force max component initial, final = 0.0140612 3.36922e-11 Final line search alpha, max atom move = 1 3.36922e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53454 | 0.53454 | 0.53454 | 0.0 | 86.11 Neigh | 0.0044382 | 0.0044382 | 0.0044382 | 0.0 | 0.71 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.03 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.06206 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 396748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396748 -329.76466 -329.76466 -67.340477 -10.684912 -13.009378 -178.32714 -329.76466 0 396800 -329.76487 -329.76487 6.8998437 5.4732825 -0.015356006 15.241605 -329.76487 0 396900 -329.76487 -329.76487 0.76251939 1.8649621 -0.0073381443 0.42993423 -329.76487 0 397000 -329.76487 -329.76487 0.58573557 1.0881508 0.93255791 -0.26350201 -329.76487 0 397100 -329.76487 -329.76487 0.034383789 0.081801074 -0.14090089 0.16225118 -329.76487 0 397200 -329.76487 -329.76487 -0.11404645 -0.085163461 -0.29802844 0.041052557 -329.76487 0 397300 -329.76487 -329.76487 0.00034360187 0.0065118202 0.00083793131 -0.0063189459 -329.76487 0 397400 -329.76487 -329.76487 5.6438905e-05 0.0002071188 -6.1337876e-06 -3.1668301e-05 -329.76487 0 397500 -329.76487 -329.76487 -8.0446897e-06 -1.7198788e-05 -1.875706e-05 1.1821779e-05 -329.76487 0 397600 -329.76487 -329.76487 -5.1978877e-08 -7.8090523e-08 -9.8410732e-08 2.0564623e-08 -329.76487 0 397621 -329.76487 -329.76487 5.2302875e-09 5.0848147e-09 3.8444955e-09 6.7615523e-09 -329.76487 0 Loop time of 0.70613 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.764657867 -329.764872971 -329.764872971 Force two-norm initial, final = 0.230633 1.53545e-11 Force max component initial, final = 0.221433 8.39603e-12 Final line search alpha, max atom move = 1 8.39603e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60073 | 0.60073 | 0.60073 | 0.0 | 85.07 Neigh | 0.014256 | 0.014256 | 0.014256 | 0.0 | 2.02 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 3.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.12 Other | | 0.06896 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397621 -329.78767 -329.78767 -117.63791 6.4858573 -24.874815 -334.52477 -329.78767 0 397700 -329.78837 -329.78837 11.190953 7.9956947 13.035795 12.541368 -329.78837 0 397800 -329.78838 -329.78838 -0.44361592 -0.64096459 -0.66002589 -0.029857275 -329.78838 0 397900 -329.78838 -329.78838 0.021128914 0.046308285 0.049966536 -0.032888078 -329.78838 0 398000 -329.78838 -329.78838 0.012361943 0.033082598 -0.070202308 0.07420554 -329.78838 0 398100 -329.78838 -329.78838 0.00027045757 0.00030384173 0.00045656396 5.0967008e-05 -329.78838 0 398200 -329.78838 -329.78838 0.00038264104 0.00032961151 0.00037102164 0.00044728995 -329.78838 0 398300 -329.78838 -329.78838 1.0626067e-06 -4.7351302e-09 -1.6048454e-06 4.7974005e-06 -329.78838 0 398400 -329.78838 -329.78838 -2.946483e-09 3.6999953e-08 4.5908338e-08 -9.174774e-08 -329.78838 0 398418 -329.78838 -329.78838 1.6611007e-09 2.6411489e-09 2.6277632e-09 -2.8560997e-10 -329.78838 0 Loop time of 0.664381 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787669294 -329.788380805 -329.788380805 Force two-norm initial, final = 0.430983 7.31949e-12 Force max component initial, final = 0.415363 3.27896e-12 Final line search alpha, max atom move = 1 3.27896e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5617 | 0.5617 | 0.5617 | 0.0 | 84.54 Neigh | 0.015628 | 0.015628 | 0.015628 | 0.0 | 2.35 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 3.05 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.06581 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398418 -329.82068 -329.82068 -160.11151 31.594463 -35.643107 -476.2859 -329.82068 0 398500 -329.82214 -329.82214 10.591579 1.1970135 25.491165 5.0865582 -329.82214 0 398600 -329.82215 -329.82215 0.32847929 -0.061346641 0.43370828 0.61307623 -329.82215 0 398700 -329.82215 -329.82215 0.36448265 -0.073784651 0.30353429 0.86369832 -329.82215 0 398800 -329.82215 -329.82215 0.081258389 0.46659419 0.097701904 -0.32052092 -329.82215 0 398900 -329.82215 -329.82215 0.0031197076 0.053004415 -0.048356405 0.0047111127 -329.82215 0 399000 -329.82215 -329.82215 -0.026757717 -0.030331038 -0.0062212016 -0.043720911 -329.82215 0 399100 -329.82215 -329.82215 -0.0046068968 -0.0033902939 -0.0028027369 -0.0076276596 -329.82215 0 399200 -329.82215 -329.82215 -1.4383784e-06 -1.5748384e-06 -2.2750608e-06 -4.6523606e-07 -329.82215 0 399300 -329.82215 -329.82215 -1.2510192e-07 -1.8824091e-07 -1.6289535e-07 -2.4169503e-08 -329.82215 0 399384 -329.82215 -329.82215 -3.4658417e-10 -8.4034603e-10 -6.8286447e-10 4.8345798e-10 -329.82215 0 Loop time of 0.782924 on 1 procs for 966 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.82068098 -329.822151818 -329.822151818 Force two-norm initial, final = 0.614359 2.61646e-12 Force max component initial, final = 0.59132 1.04309e-12 Final line search alpha, max atom move = 1 1.04309e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66059 | 0.66059 | 0.66059 | 0.0 | 84.37 Neigh | 0.020794 | 0.020794 | 0.020794 | 0.0 | 2.66 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 3.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.13 Other | | 0.07647 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 399384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399384 -329.86335 -329.86335 -206.94521 40.603124 -45.754122 -615.68464 -329.86335 0 399400 -329.86564 -329.86564 -120.78306 -166.42233 -101.2314 -94.695452 -329.86564 0 399500 -329.86586 -329.86586 -1.7922697 -2.722804 -2.2791638 -0.37484118 -329.86586 0 399600 -329.86587 -329.86587 -1.1791135 -3.3556858 0.2704637 -0.45211836 -329.86587 0 399700 -329.86587 -329.86587 0.40863182 0.41426231 -0.088332565 0.89996572 -329.86587 0 399800 -329.86587 -329.86587 0.40996933 0.46320451 0.23648997 0.53021352 -329.86587 0 399900 -329.86587 -329.86587 -0.0011632999 0.0010601656 -0.0013724602 -0.0031776052 -329.86587 0 400000 -329.86587 -329.86587 2.6743057e-06 -4.3197947e-06 -1.6677576e-05 2.9020288e-05 -329.86587 0 400100 -329.86587 -329.86587 -3.993113e-09 -5.9432651e-07 6.1110428e-07 -2.8757116e-08 -329.86587 0 400200 -329.86587 -329.86587 -7.064874e-08 -1.1946602e-07 -4.9878872e-08 -4.2601326e-08 -329.86587 0 400221 -329.86587 -329.86587 3.4649159e-09 -1.2564619e-08 7.5002754e-09 1.5459091e-08 -329.86587 0 Loop time of 0.661704 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.863351413 -329.865870705 -329.865870705 Force two-norm initial, final = 0.793725 3.09534e-11 Force max component initial, final = 0.764279 1.91917e-11 Final line search alpha, max atom move = 1 1.91917e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54918 | 0.54918 | 0.54918 | 0.0 | 83.00 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 4.29 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 3.12 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.0625 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400221 -329.9159 -329.9159 -255.2365 36.442664 -53.030239 -749.12193 -329.9159 0 400300 -329.91968 -329.91968 -38.271639 -0.61525458 -20.221032 -93.978632 -329.91968 0 400400 -329.91972 -329.91972 -1.3939201 -1.6066466 -0.71050947 -1.8646042 -329.91972 0 400500 -329.91972 -329.91972 0.48336064 -0.073930824 -0.057105534 1.5811183 -329.91972 0 400600 -329.91972 -329.91972 -0.03359381 0.27548142 -0.1210468 -0.25521605 -329.91972 0 400700 -329.91972 -329.91972 -0.0014593997 -0.0025026396 -0.0014624678 -0.0004130916 -329.91972 0 400800 -329.91972 -329.91972 0.00015932417 0.00028240989 0.0003437494 -0.00014818677 -329.91972 0 400900 -329.91972 -329.91972 -1.9600394e-06 3.0031093e-05 -5.5577387e-05 1.9666176e-05 -329.91972 0 400984 -329.91972 -329.91972 -5.8397223e-08 1.6852585e-06 -2.3923643e-07 -1.6212137e-06 -329.91972 0 Loop time of 0.614374 on 1 procs for 763 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.915896257 -329.919719536 -329.919719536 Force two-norm initial, final = 0.964299 2.94341e-09 Force max component initial, final = 0.929745 2.09087e-09 Final line search alpha, max atom move = 1 2.09087e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50131 | 0.50131 | 0.50131 | 0.0 | 81.60 Neigh | 0.034947 | 0.034947 | 0.034947 | 0.0 | 5.69 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.11 Other | | 0.05768 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400984 -329.97835 -329.97835 -296.75921 34.49763 -58.893303 -865.88195 -329.97835 0 401000 -329.98301 -329.98301 58.961496 47.971808 65.533863 63.378817 -329.98301 0 401100 -329.98351 -329.98351 7.4764563 0.095186491 10.971824 11.362359 -329.98351 0 401200 -329.98355 -329.98355 -0.47863282 0.70186114 0.76289304 -2.9006526 -329.98355 0 401300 -329.98355 -329.98355 -0.67955239 -0.61061068 -0.50663869 -0.9214078 -329.98355 0 401400 -329.98355 -329.98355 0.23577593 0.62880527 0.08582417 -0.0073016556 -329.98355 0 401500 -329.98355 -329.98355 0.13855837 0.041685259 0.19442572 0.17956413 -329.98355 0 401600 -329.98355 -329.98355 0.0062696053 0.010802873 0.0032256751 0.0047802683 -329.98355 0 401700 -329.98355 -329.98355 0.00032159105 0.0017049118 0.0059678134 -0.0067079521 -329.98355 0 401800 -329.98355 -329.98355 2.2170831e-07 4.3264589e-07 2.9142698e-07 -5.8947938e-08 -329.98355 0 401900 -329.98355 -329.98355 1.3656931e-07 2.3734372e-07 4.4145589e-08 1.282186e-07 -329.98355 0 401978 -329.98355 -329.98355 7.0847919e-09 1.7769507e-08 -2.7419847e-09 6.2268529e-09 -329.98355 0 Loop time of 0.810615 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 = -329.978346057 -329.98354735 -329.98354735 Force two-norm initial, final = 1.11368 2.40247e-11 Force max component initial, final = 1.0744 2.20397e-11 Final line search alpha, max atom move = 1 2.20397e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66495 | 0.66495 | 0.66495 | 0.0 | 82.03 Neigh | 0.041553 | 0.041553 | 0.041553 | 0.0 | 5.13 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 3.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.12 Other | | 0.07673 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 107 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 : 401978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401978 -330.04937 -330.04937 -316.08711 48.020372 -56.027867 -940.25384 -330.04937 0 402000 -330.05529 -330.05529 49.658693 -72.552257 158.34238 63.185952 -330.05529 0 402100 -330.05578 -330.05578 5.2219534 0.50740213 9.9573316 5.2011263 -330.05578 0 402200 -330.05579 -330.05579 -0.55352276 -1.8940565 1.3905933 -1.1571051 -330.05579 0 402300 -330.05579 -330.05579 -0.31066593 0.05920001 -0.18531628 -0.80588152 -330.05579 0 402400 -330.05579 -330.05579 0.041446908 0.24178293 0.24993759 -0.36737979 -330.05579 0 402500 -330.05579 -330.05579 -0.020468798 -0.040266747 -0.011207825 -0.0099318209 -330.05579 0 402600 -330.05579 -330.05579 -0.00021944937 -0.0015272223 -9.597095e-05 0.00096484511 -330.05579 0 402700 -330.05579 -330.05579 -0.002043412 -0.0019348548 -0.00212551 -0.002069871 -330.05579 0 402792 -330.05579 -330.05579 -1.693642e-08 -4.840307e-09 -3.8179291e-09 -4.2151023e-08 -330.05579 0 Loop time of 0.688595 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.04936508 -330.055786405 -330.055786405 Force two-norm initial, final = 1.21002 7.14329e-11 Force max component initial, final = 1.16638 5.22978e-11 Final line search alpha, max atom move = 1 5.22978e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56678 | 0.56678 | 0.56678 | 0.0 | 82.31 Neigh | 0.031577 | 0.031577 | 0.031577 | 0.0 | 4.59 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 3.15 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.06753 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402792 -330.12568 -330.12568 -321.82811 56.189275 -52.591003 -969.08261 -330.12568 0 402800 -330.13122 -330.13122 0.61936818 40.853218 -32.53841 -6.4567038 -330.13122 0 402900 -330.13275 -330.13275 31.084435 41.392068 16.671415 35.189822 -330.13275 0 403000 -330.13282 -330.13282 0.13122935 -0.15109582 0.49037894 0.054404941 -330.13282 0 403100 -330.13282 -330.13282 0.70792954 -0.10635702 1.7405267 0.48961893 -330.13282 0 403200 -330.13282 -330.13282 0.043586336 0.033904158 0.049222915 0.047631935 -330.13282 0 403300 -330.13282 -330.13282 -0.0072494812 -0.008179357 -0.0011751855 -0.012393901 -330.13282 0 403400 -330.13282 -330.13282 4.2066673e-05 0.00016144328 0.00012250255 -0.00015774581 -330.13282 0 403500 -330.13282 -330.13282 -2.1272271e-07 -1.2931863e-07 7.6288522e-07 -1.2717347e-06 -330.13282 0 403600 -330.13282 -330.13282 -4.0639901e-09 -1.6543443e-09 -4.2848799e-09 -6.252746e-09 -330.13282 0 403626 -330.13282 -330.13282 2.5301364e-09 -4.5043286e-09 -6.8400357e-09 1.8934774e-08 -330.13282 0 Loop time of 0.725217 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.125678733 -330.132816539 -330.132816539 Force two-norm initial, final = 1.24887 2.57098e-11 Force max component initial, final = 1.2018 2.34872e-11 Final line search alpha, max atom move = 1 2.34872e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58104 | 0.58104 | 0.58104 | 0.0 | 80.12 Neigh | 0.051158 | 0.051158 | 0.051158 | 0.0 | 7.05 Comm | 0.023778 | 0.023778 | 0.023778 | 0.0 | 3.28 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.12 Other | | 0.06818 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403626 -330.20197 -330.20197 -314.58732 46.216331 -48.725729 -941.25256 -330.20197 0 403700 -330.20915 -330.20915 53.089833 50.07861 42.816667 66.374222 -330.20915 0 403800 -330.20927 -330.20927 0.25474399 0.71618853 0.081450383 -0.033406958 -330.20927 0 403900 -330.20927 -330.20927 0.37130302 -0.3048407 0.70070941 0.71804035 -330.20927 0 404000 -330.20927 -330.20927 0.50613019 0.11159538 0.52714428 0.8796509 -330.20927 0 404100 -330.20927 -330.20927 0.35331065 0.064513844 0.34890862 0.64650948 -330.20927 0 404200 -330.20927 -330.20927 0.025787851 0.062296953 0.066627605 -0.051561005 -330.20927 0 404300 -330.20927 -330.20927 0.0025194359 0.0037710741 0.0069307082 -0.0031434747 -330.20927 0 404400 -330.20927 -330.20927 6.5328368e-06 0.00022150108 -0.00017521743 -2.6685144e-05 -330.20927 0 404429 -330.20927 -330.20927 -3.8150205e-06 -3.3768395e-06 -2.9976629e-06 -5.0705592e-06 -330.20927 0 Loop time of 0.66936 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201971763 -330.209272582 -330.209272582 Force two-norm initial, final = 1.21464 8.63732e-09 Force max component initial, final = 1.16697 6.28805e-09 Final line search alpha, max atom move = 1 6.28805e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54338 | 0.54338 | 0.54338 | 0.0 | 81.18 Neigh | 0.040665 | 0.040665 | 0.040665 | 0.0 | 6.08 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 3.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.06287 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404429 -330.27186 -330.27186 -296.22097 12.769989 -46.485835 -854.94705 -330.27186 0 404500 -330.27828 -330.27828 -24.826829 -53.416647 -3.1749479 -17.888893 -330.27828 0 404600 -330.2784 -330.2784 -1.5245145 -0.89318055 -3.2808076 -0.39955537 -330.2784 0 404700 -330.2784 -330.2784 -0.27063028 -0.12580268 -0.6299208 -0.056167346 -330.2784 0 404800 -330.2784 -330.2784 -0.26214317 -0.64899241 -1.1029181 0.965481 -330.2784 0 404900 -330.2784 -330.2784 0.002213288 0.018608504 -0.026164182 0.014195542 -330.2784 0 405000 -330.2784 -330.2784 3.3826106e-05 4.21847e-05 0.0001556246 -9.6330979e-05 -330.2784 0 405100 -330.2784 -330.2784 -5.5578473e-06 -2.0734871e-05 1.8904463e-05 -1.4843133e-05 -330.2784 0 405200 -330.2784 -330.2784 -2.2295978e-07 -2.3021203e-07 -2.2014698e-07 -2.1852034e-07 -330.2784 0 405246 -330.2784 -330.2784 9.4674249e-09 1.8211997e-08 6.2727313e-09 3.9175463e-09 -330.2784 0 Loop time of 0.727004 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271856009 -330.278400053 -330.278400053 Force two-norm initial, final = 1.10428 2.82227e-11 Force max component initial, final = 1.05969 2.2562e-11 Final line search alpha, max atom move = 1 2.2562e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59025 | 0.59025 | 0.59025 | 0.0 | 81.19 Neigh | 0.042766 | 0.042766 | 0.042766 | 0.0 | 5.88 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 3.18 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Other | | 0.06986 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405246 -330.32788 -330.32788 -252.47829 -30.117474 -38.247182 -689.07021 -330.32788 0 405300 -330.33253 -330.33253 -4.1853411 -6.8247834 -2.4959929 -3.2352469 -330.33253 0 405400 -330.33267 -330.33267 3.1024682 9.5343245 6.4439193 -6.6708391 -330.33267 0 405500 -330.33267 -330.33267 -0.57421532 0.25193766 -1.4399944 -0.53458927 -330.33267 0 405600 -330.33267 -330.33267 -0.092047146 -0.090988971 -0.108871 -0.07628147 -330.33267 0 405700 -330.33267 -330.33267 -0.0018303103 -0.080829622 0.038569355 0.036769336 -330.33267 0 405800 -330.33267 -330.33267 -0.0030348406 -0.0059061953 -0.0019892314 -0.0012090951 -330.33267 0 405818 -330.33267 -330.33267 -0.0018732356 -0.0028926118 -0.00065229372 -0.0020748012 -330.33267 0 Loop time of 0.482232 on 1 procs for 572 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 = -330.327882164 -330.332667648 -330.332667648 Force two-norm initial, final = 0.89238 4.51742e-06 Force max component initial, final = 0.853877 3.58293e-06 Final line search alpha, max atom move = 1 3.58293e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3886 | 0.3886 | 0.3886 | 0.0 | 80.58 Neigh | 0.031347 | 0.031347 | 0.031347 | 0.0 | 6.50 Comm | 0.015537 | 0.015537 | 0.015537 | 0.0 | 3.22 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04607 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 405818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405818 -330.36298 -330.36298 -164.56952 -61.844064 -20.166353 -411.69815 -330.36298 0 405900 -330.36498 -330.36498 2.7077792 -4.3318261 6.8924617 5.562702 -330.36498 0 406000 -330.36501 -330.36501 0.5198318 0.1425835 0.24765275 1.1692592 -330.36501 0 406100 -330.36501 -330.36501 0.38253962 -0.17985033 0.57023273 0.75723645 -330.36501 0 406200 -330.36501 -330.36501 0.23250173 0.30875676 0.1454691 0.24327932 -330.36501 0 406300 -330.36501 -330.36501 0.018365419 0.070913835 -0.025476475 0.0096588976 -330.36501 0 406400 -330.36501 -330.36501 0.0030155853 0.0091039645 9.2495257e-05 -0.00014970378 -330.36501 0 406500 -330.36501 -330.36501 0.0016824849 -0.00059059879 0.0025963896 0.0030416639 -330.36501 0 406600 -330.36501 -330.36501 -1.0562612e-05 8.2284285e-05 -0.00013263886 1.8666744e-05 -330.36501 0 406700 -330.36501 -330.36501 -1.1112435e-08 8.237484e-09 1.0489205e-08 -5.2063993e-08 -330.36501 0 406722 -330.36501 -330.36501 -2.3283044e-09 4.7109671e-09 -5.8048588e-09 -5.8910214e-09 -330.36501 0 Loop time of 0.78646 on 1 procs for 904 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362975999 -330.365006923 -330.365006923 Force two-norm initial, final = 0.539802 2.19169e-11 Force max component initial, final = 0.510051 7.29918e-12 Final line search alpha, max atom move = 1 7.29918e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6512 | 0.6512 | 0.6512 | 0.0 | 82.80 Neigh | 0.031959 | 0.031959 | 0.031959 | 0.0 | 4.06 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 3.21 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.12 Other | | 0.07691 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406722 -330.37184 -330.37184 -5.5719684 -52.738843 24.07177 11.951168 -330.37184 0 406800 -330.37205 -330.37205 2.325055 5.5238772 -0.70600613 2.1572939 -330.37205 0 406900 -330.37206 -330.37206 2.2307235 3.9611604 -1.1425269 3.873537 -330.37206 0 407000 -330.37206 -330.37206 1.749252 2.4809453 -0.5225058 3.2893166 -330.37206 0 407100 -330.37207 -330.37207 -0.4057692 -0.45665343 -0.34607069 -0.41458348 -330.37207 0 407200 -330.37207 -330.37207 -0.087364119 -0.10326482 -0.085711495 -0.073116046 -330.37207 0 407300 -330.37207 -330.37207 0.092607291 0.16629625 0.2441389 -0.13261328 -330.37207 0 407400 -330.37207 -330.37207 0.0049594012 0.0017842478 -0.0013775085 0.014471464 -330.37207 0 407426 -330.37207 -330.37207 9.5541842e-05 -0.0054008946 0.019048155 -0.013360635 -330.37207 0 Loop time of 0.587121 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371844764 -330.372067372 -330.372067372 Force two-norm initial, final = 0.0915316 2.98415e-05 Force max component initial, final = 0.0653272 2.35935e-05 Final line search alpha, max atom move = 1 2.35935e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 84.22 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.63 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.13 Other | | 0.0581 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 407426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407426 -330.35253 -330.35253 168.7643 -42.484401 84.346675 464.43063 -330.35253 0 407500 -330.3543 -330.3543 -6.4631514 4.1162303 -13.490797 -10.014887 -330.3543 0 407600 -330.35432 -330.35432 -3.2610566 -2.288109 -5.5645349 -1.9305259 -330.35432 0 407700 -330.35432 -330.35432 -0.60703918 -0.38634368 -0.014446864 -1.420327 -330.35432 0 407800 -330.35432 -330.35432 -0.19119185 -0.23585891 -0.061426294 -0.27629034 -330.35432 0 407900 -330.35432 -330.35432 -0.018150096 -0.019738263 -0.021323639 -0.013388387 -330.35432 0 408000 -330.35432 -330.35432 -0.036406097 -0.018769317 -0.06616556 -0.024283414 -330.35432 0 408063 -330.35432 -330.35432 0.00097216619 0.0041294491 -0.0032671164 0.0020541658 -330.35432 0 Loop time of 0.538688 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352534534 -330.354316938 -330.354316938 Force two-norm initial, final = 0.610918 7.20012e-06 Force max component initial, final = 0.57528 5.11667e-06 Final line search alpha, max atom move = 1 5.11667e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 82.89 Neigh | 0.022164 | 0.022164 | 0.022164 | 0.0 | 4.11 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.05213 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408063 -330.31229 -330.31229 256.14249 -68.407771 122.47009 714.36516 -330.31229 0 408100 -330.31594 -330.31594 -4.1644741 12.530092 -9.8871379 -15.136377 -330.31594 0 408200 -330.31608 -330.31608 -5.7959493 -19.335443 -0.26360067 2.2111958 -330.31608 0 408300 -330.31608 -330.31608 0.51427734 1.7928972 -1.1873276 0.93726248 -330.31608 0 408400 -330.31608 -330.31608 0.0042499002 0.0070386581 0.015997182 -0.01028614 -330.31608 0 408500 -330.31608 -330.31608 -1.1767847e-05 -0.00018460271 -4.3058975e-05 0.00019235815 -330.31608 0 408600 -330.31608 -330.31608 -2.0908652e-07 2.9207165e-07 -1.0847756e-06 1.6544435e-07 -330.31608 0 408700 -330.31608 -330.31608 -8.7762368e-08 -1.3378316e-07 -4.9770482e-08 -7.9733467e-08 -330.31608 0 408760 -330.31608 -330.31608 -4.4667835e-09 -9.7216868e-10 -1.011825e-08 -2.3099321e-09 -330.31608 0 Loop time of 0.597121 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312288874 -330.316078478 -330.316078478 Force two-norm initial, final = 0.937951 1.70337e-11 Force max component initial, final = 0.884974 1.25359e-11 Final line search alpha, max atom move = 1 1.25359e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48301 | 0.48301 | 0.48301 | 0.0 | 80.89 Neigh | 0.037026 | 0.037026 | 0.037026 | 0.0 | 6.20 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 3.27 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.05673 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408760 -330.25946 -330.25946 288.43782 -99.157196 137.83378 826.63687 -330.25946 0 408800 -330.26421 -330.26421 -6.8057271 64.3051 -79.650387 -5.0718941 -330.26421 0 408900 -330.26435 -330.26435 -4.1865501 2.4863694 -16.602192 1.5561717 -330.26435 0 409000 -330.26436 -330.26436 -1.6510999 -0.7905696 -1.0904368 -3.0722932 -330.26436 0 409100 -330.26436 -330.26436 -0.052075972 0.022617848 -0.02388896 -0.1549568 -330.26436 0 409200 -330.26436 -330.26436 0.069769702 0.10690414 0.064964335 0.037440632 -330.26436 0 409300 -330.26436 -330.26436 0.0013488258 0.002884716 -0.00022044447 0.0013822059 -330.26436 0 409400 -330.26436 -330.26436 3.4123294e-05 -0.00031431177 0.00017257655 0.0002441051 -330.26436 0 409500 -330.26436 -330.26436 -2.0095976e-05 -1.539005e-05 -2.1734029e-05 -2.3163848e-05 -330.26436 0 409582 -330.26436 -330.26436 -4.5158078e-09 -1.1006031e-08 -6.3894963e-09 3.8481033e-09 -330.26436 0 Loop time of 0.721269 on 1 procs for 822 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 = -330.259462009 -330.26435761 -330.26435761 Force two-norm initial, final = 1.08714 1.76007e-11 Force max component initial, final = 1.02423 1.36433e-11 Final line search alpha, max atom move = 1 1.36433e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59334 | 0.59334 | 0.59334 | 0.0 | 82.26 Neigh | 0.033848 | 0.033848 | 0.033848 | 0.0 | 4.69 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 3.16 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.13 Other | | 0.07026 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409582 -330.21823 -330.21823 204.36048 51.154571 5.6428395 556.28402 -330.21823 0 409600 -330.2203 -330.2203 -8.1242553 -9.743541 -10.409543 -4.2196817 -330.2203 0 409700 -330.22046 -330.22046 4.1505939 -8.2951946 13.203876 7.5430999 -330.22046 0 409800 -330.22047 -330.22047 -0.26102209 -0.20689219 -0.1470163 -0.42915778 -330.22047 0 409900 -330.22047 -330.22047 -0.078765689 0.11096133 -0.031614385 -0.31564401 -330.22047 0 410000 -330.22047 -330.22047 -0.017063184 0.016764583 7.6747434e-05 -0.068030882 -330.22047 0 410100 -330.22047 -330.22047 2.6496089e-05 -0.00025955407 0.00011371202 0.00022533032 -330.22047 0 410200 -330.22047 -330.22047 -3.4022468e-06 -5.8847742e-07 -2.5900336e-06 -7.0282293e-06 -330.22047 0 410300 -330.22047 -330.22047 1.5492262e-08 8.0418449e-08 1.1554584e-07 -1.4948751e-07 -330.22047 0 410336 -330.22047 -330.22047 2.9460502e-08 5.529981e-08 1.4313513e-08 1.8768184e-08 -330.22047 0 Loop time of 0.623999 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 = -330.218226934 -330.220466849 -330.220466849 Force two-norm initial, final = 0.720869 1.29537e-10 Force max component initial, final = 0.689386 6.85438e-11 Final line search alpha, max atom move = 1 6.85438e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52181 | 0.52181 | 0.52181 | 0.0 | 83.62 Neigh | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.37 Comm | 0.019359 | 0.019359 | 0.019359 | 0.0 | 3.10 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.0609 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 410336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410336 -330.15241 -330.15241 308.05434 -104.69932 119.05849 909.80385 -330.15241 0 410400 -330.15788 -330.15788 -13.285151 1.5181003 0.37018419 -41.743737 -330.15788 0 410500 -330.15796 -330.15796 -2.0722654 -2.3665739 -4.6283221 0.7781 -330.15796 0 410600 -330.15796 -330.15796 -0.84063292 0.14875897 -0.57201189 -2.0986458 -330.15796 0 410700 -330.15796 -330.15796 -0.14901596 -0.46137378 0.045888399 -0.031562495 -330.15796 0 410800 -330.15796 -330.15796 -0.021970006 -0.048522536 0.072313231 -0.089700714 -330.15796 0 410900 -330.15796 -330.15796 0.00071960907 -0.012199922 0.035032908 -0.020674159 -330.15796 0 411000 -330.15796 -330.15796 -0.050388521 -0.032566193 -0.047998929 -0.070600442 -330.15796 0 411100 -330.15796 -330.15796 -0.00070516322 -0.00020565749 -0.0013783705 -0.00053146163 -330.15796 0 411119 -330.15796 -330.15796 0.00070742863 -5.5212356e-05 -0.002498704 0.0046762023 -330.15796 0 Loop time of 0.643456 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152413798 -330.157963698 -330.157963698 Force two-norm initial, final = 1.18887 6.66214e-06 Force max component initial, final = 1.12765 5.79477e-06 Final line search alpha, max atom move = 1 5.79477e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52529 | 0.52529 | 0.52529 | 0.0 | 81.64 Neigh | 0.036553 | 0.036553 | 0.036553 | 0.0 | 5.68 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 3.19 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.0602 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411119 -330.09137 -330.09137 292.73641 -101.03688 113.71782 865.52831 -330.09137 0 411200 -330.09628 -330.09628 -13.571756 11.168423 -13.024216 -38.859474 -330.09628 0 411300 -330.09631 -330.09631 -1.3982407 -2.0947858 -0.68096157 -1.4189747 -330.09631 0 411400 -330.09631 -330.09631 -0.42381504 -0.40762134 -0.74763415 -0.11618964 -330.09631 0 411500 -330.09631 -330.09631 -0.13527688 -0.018193357 -0.20001525 -0.18762202 -330.09631 0 411600 -330.09631 -330.09631 -0.11613103 -0.1331759 -0.054278432 -0.16093876 -330.09631 0 411700 -330.09631 -330.09631 -0.072084203 0.10567047 -0.13648568 -0.1854374 -330.09631 0 411800 -330.09631 -330.09631 -0.083151412 -0.24921989 0.042364058 -0.042598405 -330.09631 0 411900 -330.09631 -330.09631 -0.013335483 -0.074023888 0.030494832 0.0035226067 -330.09631 0 412000 -330.09631 -330.09631 -0.024541652 -0.023958306 -0.035802843 -0.013863807 -330.09631 0 412100 -330.09631 -330.09631 -0.003886018 -0.0058960674 0.001677178 -0.0074391645 -330.09631 0 412161 -330.09631 -330.09631 0.0067847057 0.0089074353 0.004617793 0.0068288889 -330.09631 0 Loop time of 0.883383 on 1 procs for 1042 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.091368129 -330.096306143 -330.096306143 Force two-norm initial, final = 1.1307 2.29016e-05 Force max component initial, final = 1.073 1.10474e-05 Final line search alpha, max atom move = 1 1.10474e-05 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74058 | 0.74058 | 0.74058 | 0.0 | 83.83 Neigh | 0.02695 | 0.02695 | 0.02695 | 0.0 | 3.05 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 3.08 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.12 Other | | 0.08732 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 412161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412161 -330.03565 -330.03565 274.96537 -74.87324 110.40448 789.36488 -330.03565 0 412200 -330.03949 -330.03949 42.904687 16.617732 52.358179 59.738149 -330.03949 0 412300 -330.03961 -330.03961 -0.16143779 0.78727379 -0.65734584 -0.61424132 -330.03961 0 412400 -330.03961 -330.03961 1.1915113 0.70031179 2.1388365 0.73538568 -330.03961 0 412500 -330.03961 -330.03961 0.12142775 0.68955886 -0.54200053 0.21672493 -330.03961 0 412600 -330.03961 -330.03961 0.029911273 -0.17569226 0.10554011 0.15988597 -330.03961 0 412700 -330.03961 -330.03961 0.16828709 0.083912367 0.2495715 0.17137739 -330.03961 0 412800 -330.03961 -330.03961 -0.001471089 0.0073386063 -0.011653552 -9.8321354e-05 -330.03961 0 412900 -330.03961 -330.03961 0.00096655375 0.010703261 0.01006238 -0.017865979 -330.03961 0 413000 -330.03961 -330.03961 -0.00016418207 -0.00018557369 -9.4993044e-05 -0.00021197947 -330.03961 0 413100 -330.03961 -330.03961 9.1091961e-08 6.4885518e-07 -3.2638208e-07 -4.9197215e-08 -330.03961 0 413159 -330.03961 -330.03961 -3.1564084e-09 -4.0272629e-09 2.5198651e-09 -7.9618272e-09 -330.03961 0 Loop time of 0.824866 on 1 procs for 998 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 = -330.035653826 -330.039614904 -330.039614904 Force two-norm initial, final = 1.02908 1.43857e-11 Force max component initial, final = 0.978791 9.87119e-12 Final line search alpha, max atom move = 1 9.87119e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68737 | 0.68737 | 0.68737 | 0.0 | 83.33 Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 3.76 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 3.10 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.12 Other | | 0.07966 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413159 -329.9879 -329.9879 237.80429 -55.73923 93.897768 675.25433 -329.9879 0 413200 -329.99068 -329.99068 27.451013 23.921357 28.964788 29.466895 -329.99068 0 413300 -329.99079 -329.99079 -0.31239185 0.056909877 -0.88059904 -0.11348638 -329.99079 0 413400 -329.99079 -329.99079 -0.26514065 -0.0029844675 -0.33471682 -0.45772068 -329.99079 0 413500 -329.99079 -329.99079 0.10178575 0.075225524 0.16908942 0.061042295 -329.99079 0 413600 -329.99079 -329.99079 -0.0012027981 -0.0015649029 -0.00096239129 -0.0010811002 -329.99079 0 413700 -329.99079 -329.99079 -0.00011062993 8.4420401e-06 -9.0564781e-05 -0.00024976705 -329.99079 0 413794 -329.99079 -329.99079 -4.2591989e-06 -6.7544945e-06 -2.2365973e-06 -3.7865048e-06 -329.99079 0 Loop time of 0.551509 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.987904061 -329.990791526 -329.990791526 Force two-norm initial, final = 0.878894 1.00283e-08 Force max component initial, final = 0.837467 8.37966e-09 Final line search alpha, max atom move = 1 8.37966e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45323 | 0.45323 | 0.45323 | 0.0 | 82.18 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 4.92 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 3.16 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.05291 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 413794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413794 -329.94957 -329.94957 192.22665 -39.595055 74.204499 542.07052 -329.94957 0 413800 -329.95082 -329.95082 19.029704 103.3074 -26.823886 -19.394406 -329.95082 0 413900 -329.95139 -329.95139 -1.2636694 -0.28446874 -0.5130818 -2.9934575 -329.95139 0 414000 -329.95139 -329.95139 -0.71891294 -0.59324371 -1.5156561 -0.047838975 -329.95139 0 414100 -329.95139 -329.95139 -0.79955135 -1.5351802 0.17309645 -1.0365703 -329.95139 0 414200 -329.95139 -329.95139 0.15841091 0.33718576 -0.035914564 0.17396154 -329.95139 0 414300 -329.95139 -329.95139 0.025930545 0.19719073 -0.11268378 -0.0067153094 -329.95139 0 414400 -329.95139 -329.95139 -0.058146369 0.011939288 -0.075921555 -0.11045684 -329.95139 0 414500 -329.95139 -329.95139 -0.059526063 -0.084275621 -0.070693753 -0.023608815 -329.95139 0 414600 -329.95139 -329.95139 -0.002824871 0.012129082 -0.0089450975 -0.011658598 -329.95139 0 414630 -329.95139 -329.95139 -0.045912007 -0.038118796 -0.042630204 -0.056987022 -329.95139 0 Loop time of 0.669463 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949570595 -329.951391453 -329.951391453 Force two-norm initial, final = 0.704289 0.000107286 Force max component initial, final = 0.672419 7.06857e-05 Final line search alpha, max atom move = 1 7.06857e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56628 | 0.56628 | 0.56628 | 0.0 | 84.59 Neigh | 0.017738 | 0.017738 | 0.017738 | 0.0 | 2.65 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 3.02 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.12 Other | | 0.06425 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414630 -329.92131 -329.92131 143.93352 -16.65069 53.358561 395.09268 -329.92131 0 414700 -329.92225 -329.92225 9.5302633 -6.6376306 25.903327 9.3250934 -329.92225 0 414800 -329.92227 -329.92227 -0.88981487 0.19353091 -1.4562056 -1.4067699 -329.92227 0 414900 -329.92227 -329.92227 -1.11874 -1.3848154 -1.1456914 -0.82571322 -329.92227 0 415000 -329.92227 -329.92227 -0.00080813449 0.0091213099 -0.034704382 0.023158669 -329.92227 0 415011 -329.92227 -329.92227 0.032982178 0.024140759 0.081894418 -0.0070886416 -329.92227 0 Loop time of 0.330718 on 1 procs for 381 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 = -329.921310631 -329.922266477 -329.922266477 Force two-norm initial, final = 0.511771 0.000107801 Force max component initial, final = 0.490175 0.000101615 Final line search alpha, max atom move = 1 0.000101615 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26826 | 0.26826 | 0.26826 | 0.0 | 81.11 Neigh | 0.02064 | 0.02064 | 0.02064 | 0.0 | 6.24 Comm | 0.010482 | 0.010482 | 0.010482 | 0.0 | 3.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.11 Other | | 0.03087 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 415011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415011 -329.90391 -329.90391 93.184738 4.8975071 31.632984 243.02372 -329.90391 0 415100 -329.90427 -329.90427 3.4909278 -4.1333555 10.763042 3.8430972 -329.90427 0 415200 -329.90427 -329.90427 0.24157035 0.52931265 0.34214996 -0.14675157 -329.90427 0 415300 -329.90427 -329.90427 0.087000007 0.084747846 0.067368115 0.10888406 -329.90427 0 415400 -329.90427 -329.90427 0.024933578 0.051005816 0.0040281829 0.019766736 -329.90427 0 415500 -329.90427 -329.90427 0.00053127042 -0.00047347571 0.0003179379 0.0017493491 -329.90427 0 415600 -329.90427 -329.90427 5.4759579e-08 1.4242895e-06 -4.0957828e-06 2.835772e-06 -329.90427 0 415700 -329.90427 -329.90427 -3.4439333e-09 1.9332959e-08 8.8129616e-09 -3.8477721e-08 -329.90427 0 415765 -329.90427 -329.90427 -8.5792255e-09 -8.5075161e-09 -7.9972847e-09 -9.2328755e-09 -329.90427 0 Loop time of 0.6144 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.903906711 -329.904268906 -329.904268906 Force two-norm initial, final = 0.313985 2.45252e-11 Force max component initial, final = 0.301545 1.1456e-11 Final line search alpha, max atom move = 1 1.1456e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 84.53 Neigh | 0.01618 | 0.01618 | 0.01618 | 0.0 | 2.63 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 3.02 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.11 Other | | 0.05946 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 415765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415765 -329.89806 -329.89806 33.477252 5.9133365 10.65756 83.86086 -329.89806 0 415800 -329.89811 -329.89811 0.48763066 0.8335148 2.7180072 -2.08863 -329.89811 0 415900 -329.89811 -329.89811 -0.32825121 -0.36029467 -0.36585283 -0.25860613 -329.89811 0 416000 -329.89811 -329.89811 -0.2425657 -0.0041882721 -0.44103553 -0.28247329 -329.89811 0 416100 -329.89811 -329.89811 -0.065143874 0.02623554 0.058480761 -0.28014792 -329.89811 0 416200 -329.89811 -329.89811 0.0088633034 0.0077682319 0.0056055887 0.01321609 -329.89811 0 416300 -329.89811 -329.89811 0.0007077331 0.0003647149 0.0011236675 0.00063481687 -329.89811 0 416400 -329.89811 -329.89811 3.6102085e-05 2.6357162e-05 4.495998e-05 3.6989114e-05 -329.89811 0 416476 -329.89811 -329.89811 9.8550718e-07 9.600183e-07 1.1141163e-06 8.8238695e-07 -329.89811 0 Loop time of 0.590917 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.898061704 -329.898110489 -329.898110489 Force two-norm initial, final = 0.108666 2.13324e-09 Force max component initial, final = 0.104063 1.38256e-09 Final line search alpha, max atom move = 1 1.38256e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50699 | 0.50699 | 0.50699 | 0.0 | 85.80 Neigh | 0.0065069 | 0.0065069 | 0.0065069 | 0.0 | 1.10 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 3.02 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.05872 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416476 -329.90391 -329.90391 -31.146884 -5.8761624 -9.7741387 -77.79035 -329.90391 0 416500 -329.90397 -329.90397 -2.9278365 -3.5004859 -2.3164917 -2.9665318 -329.90397 0 416600 -329.90397 -329.90397 0.86297982 -0.46572763 2.219321 0.83534607 -329.90397 0 416700 -329.90397 -329.90397 0.59589205 -0.14163934 0.61750193 1.3118135 -329.90397 0 416800 -329.90397 -329.90397 0.33140901 0.78152044 -0.057065977 0.26977255 -329.90397 0 416900 -329.90397 -329.90397 0.018980457 -0.024665225 0.018211737 0.063394858 -329.90397 0 417000 -329.90397 -329.90397 0.009870637 0.020809374 -0.0017764688 0.010579006 -329.90397 0 417100 -329.90397 -329.90397 0.0024258357 0.0042362077 0.0018644181 0.0011768814 -329.90397 0 417200 -329.90397 -329.90397 0.00049964517 0.0019080045 0.00092726204 -0.0013363311 -329.90397 0 417291 -329.90397 -329.90397 4.9753919e-07 1.9143547e-07 4.3578401e-08 1.2576037e-06 -329.90397 0 Loop time of 0.664772 on 1 procs for 815 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 = -329.903905721 -329.903971563 -329.903971563 Force two-norm initial, final = 0.103607 2.67556e-09 Force max component initial, final = 0.0965332 1.56061e-09 Final line search alpha, max atom move = 1 1.56061e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57173 | 0.57173 | 0.57173 | 0.0 | 86.00 Neigh | 0.006886 | 0.006886 | 0.006886 | 0.0 | 1.04 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 3.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.06514 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 417291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417291 -329.92102 -329.92102 -87.601143 -1.5816711 -30.057189 -231.16457 -329.92102 0 417300 -329.92135 -329.92135 60.912931 75.974618 77.543997 29.220179 -329.92135 0 417400 -329.92142 -329.92142 0.78321837 -0.62111347 1.4461932 1.5245754 -329.92142 0 417500 -329.92142 -329.92142 0.86452516 0.18976399 -0.024145972 2.4279575 -329.92142 0 417600 -329.92142 -329.92142 0.83790461 -0.40210533 1.0682073 1.8476118 -329.92142 0 417700 -329.92142 -329.92142 -0.13417796 -0.12049194 -0.054780243 -0.2272617 -329.92142 0 417800 -329.92142 -329.92142 0.033615972 0.10398268 0.0024295519 -0.0055643172 -329.92142 0 417900 -329.92142 -329.92142 -0.00120603 0.0033344455 0.028900795 -0.035853331 -329.92142 0 418000 -329.92142 -329.92142 -0.013003006 -0.01836774 0.0027877583 -0.023429037 -329.92142 0 418100 -329.92142 -329.92142 -3.2657551e-06 1.6671523e-05 2.4627916e-08 -2.6493416e-05 -329.92142 0 418200 -329.92142 -329.92142 -1.1120119e-06 -9.0146474e-07 -1.191795e-06 -1.2427761e-06 -329.92142 0 418241 -329.92142 -329.92142 1.7937532e-08 3.0073649e-07 -1.3948546e-07 -1.0743843e-07 -329.92142 0 Loop time of 0.772997 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.921019498 -329.921422745 -329.921422745 Force two-norm initial, final = 0.301091 4.40616e-10 Force max component initial, final = 0.286854 3.73153e-10 Final line search alpha, max atom move = 1 3.73153e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66027 | 0.66027 | 0.66027 | 0.0 | 85.42 Neigh | 0.012434 | 0.012434 | 0.012434 | 0.0 | 1.61 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 3.01 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.12 Other | | 0.07589 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 418241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418241 -329.94866 -329.94866 -138.25602 16.891628 -51.932432 -379.72726 -329.94866 0 418300 -329.94965 -329.94965 4.5742603 3.3178357 2.7522479 7.6526972 -329.94965 0 418400 -329.94967 -329.94967 -0.45857253 -0.67159064 -0.3569656 -0.34716135 -329.94967 0 418500 -329.94968 -329.94968 0.19697612 0.17976174 0.079098073 0.33206854 -329.94968 0 418600 -329.94968 -329.94968 -0.024320596 -0.032424273 -0.010602443 -0.029935071 -329.94968 0 418700 -329.94968 -329.94968 -0.0044895001 -0.0022916942 0.0085670668 -0.019743873 -329.94968 0 418800 -329.94968 -329.94968 0.00012985489 -0.013047679 -0.0042817324 0.017718976 -329.94968 0 418900 -329.94968 -329.94968 0.0046145166 0.0053098707 0.0040631022 0.0044705769 -329.94968 0 419000 -329.94968 -329.94968 -9.6808182e-07 -3.6457335e-05 2.4423493e-05 9.1295973e-06 -329.94968 0 419100 -329.94968 -329.94968 -1.884815e-09 -4.3729697e-09 -7.8560725e-10 -4.9586789e-10 -329.94968 0 419198 -329.94968 -329.94968 4.4331142e-09 9.0735454e-09 -3.9687105e-11 4.2654843e-09 -329.94968 0 Loop time of 0.808637 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 = -329.948659796 -329.949675707 -329.949675707 Force two-norm initial, final = 0.493826 1.36352e-11 Force max component initial, final = 0.471169 1.12567e-11 Final line search alpha, max atom move = 1 1.12567e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68133 | 0.68133 | 0.68133 | 0.0 | 84.26 Neigh | 0.02308 | 0.02308 | 0.02308 | 0.0 | 2.85 Comm | 0.024496 | 0.024496 | 0.024496 | 0.0 | 3.03 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.12 Other | | 0.07861 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 419198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419198 -329.98617 -329.98617 -189.11795 28.664449 -74.343691 -521.67461 -329.98617 0 419200 -329.98634 -329.98634 -48.625907 -68.27742 -74.911352 -2.6889498 -329.98634 0 419300 -329.98805 -329.98805 3.8418367 28.514074 -1.1353776 -15.853186 -329.98805 0 419400 -329.98806 -329.98806 0.10172969 0.22029141 0.048763917 0.036133734 -329.98806 0 419500 -329.98806 -329.98806 -0.25995529 -0.24069547 -0.1641407 -0.37502971 -329.98806 0 419600 -329.98806 -329.98806 -0.0015159534 -0.016316336 -0.0077844659 0.019552942 -329.98806 0 419700 -329.98806 -329.98806 0.0012346017 0.003788182 0.0076630471 -0.0077474241 -329.98806 0 419800 -329.98806 -329.98806 -0.0010180507 -0.0027483742 -0.0028945489 0.002588771 -329.98806 0 419900 -329.98806 -329.98806 -7.2307224e-05 -2.1002126e-05 -6.2755757e-05 -0.00013316379 -329.98806 0 419946 -329.98806 -329.98806 -4.755107e-07 1.5014734e-06 1.1663119e-05 -1.4591124e-05 -329.98806 0 Loop time of 0.61722 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98616677 -329.988062876 -329.988062876 Force two-norm initial, final = 0.67806 2.51928e-08 Force max component initial, final = 0.647223 1.81039e-08 Final line search alpha, max atom move = 1 1.81039e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51629 | 0.51629 | 0.51629 | 0.0 | 83.65 Neigh | 0.022942 | 0.022942 | 0.022942 | 0.0 | 3.72 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.04 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05835 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419946 -330.03305 -330.03305 -232.84879 39.155816 -89.651093 -648.0511 -330.03305 0 420000 -330.03598 -330.03598 10.444707 11.990889 6.7098496 12.633382 -330.03598 0 420100 -330.03604 -330.03604 -0.56868642 0.41776273 -0.67426637 -1.4495556 -330.03604 0 420200 -330.03605 -330.03605 -1.0772734 -1.6621307 0.81576916 -2.3854587 -330.03605 0 420300 -330.03605 -330.03605 -0.43450194 0.75227578 -1.2046844 -0.85109722 -330.03605 0 420400 -330.03605 -330.03605 -0.093762579 0.034477376 -0.082888034 -0.23287708 -330.03605 0 420500 -330.03605 -330.03605 -0.061440044 -0.14108812 -0.04407291 0.00084089272 -330.03605 0 420600 -330.03605 -330.03605 -0.057954151 -0.097051116 -0.077143331 0.00033199288 -330.03605 0 420700 -330.03605 -330.03605 0.010693755 0.0038485999 0.022983552 0.0052491146 -330.03605 0 420763 -330.03605 -330.03605 -0.00025180438 0.0014674258 -0.00036541284 -0.0018574261 -330.03605 0 Loop time of 0.697538 on 1 procs for 817 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 = -330.033053905 -330.036045282 -330.036045282 Force two-norm initial, final = 0.841408 3.00894e-06 Force max component initial, final = 0.803884 2.30428e-06 Final line search alpha, max atom move = 1 2.30428e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58076 | 0.58076 | 0.58076 | 0.0 | 83.26 Neigh | 0.02651 | 0.02651 | 0.02651 | 0.0 | 3.80 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06712 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420763 -330.08827 -330.08827 -264.34683 57.253791 -99.161136 -751.13313 -330.08827 0 420800 -330.09218 -330.09218 -20.148533 -61.474606 -10.684042 11.71305 -330.09218 0 420900 -330.09235 -330.09235 3.002581 2.4653352 2.7779417 3.7644662 -330.09235 0 421000 -330.09235 -330.09235 0.89212856 -0.56559422 1.5561238 1.6858561 -330.09235 0 421100 -330.09235 -330.09235 0.46990064 1.1374798 0.18234684 0.089875264 -330.09235 0 421200 -330.09235 -330.09235 0.12996406 0.39269362 -0.13306283 0.13026139 -330.09235 0 421258 -330.09235 -330.09235 0.011378513 0.0071252545 0.016900221 0.010110062 -330.09235 0 Loop time of 0.434477 on 1 procs for 495 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088267487 -330.092350053 -330.092350053 Force two-norm initial, final = 0.974952 4.0009e-05 Force max component initial, final = 0.931558 2.09555e-05 Final line search alpha, max atom move = 1 2.09555e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35355 | 0.35355 | 0.35355 | 0.0 | 81.37 Neigh | 0.025103 | 0.025103 | 0.025103 | 0.0 | 5.78 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 3.23 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.14 Other | | 0.04108 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421258 -330.14927 -330.14927 -283.40517 74.518892 -106.61939 -818.11501 -330.14927 0 421300 -330.15402 -330.15402 -4.3527895 -10.669473 -7.4865098 5.0976145 -330.15402 0 421400 -330.15423 -330.15423 10.919815 21.392806 7.501676 3.8649628 -330.15423 0 421500 -330.15424 -330.15424 -0.60256718 -1.5077169 -0.34572646 0.045741791 -330.15424 0 421600 -330.15424 -330.15424 -0.74035924 -0.99542172 0.08287308 -1.3085291 -330.15424 0 421700 -330.15424 -330.15424 -0.11737644 -0.14734691 -0.13359671 -0.071185698 -330.15424 0 421800 -330.15424 -330.15424 -0.1209068 -0.10301882 -0.15989376 -0.099807823 -330.15424 0 421900 -330.15424 -330.15424 -0.12764513 0.044901257 -0.14536348 -0.28247317 -330.15424 0 422000 -330.15424 -330.15424 0.034366573 0.028756107 0.036243305 0.038100307 -330.15424 0 422100 -330.15424 -330.15424 -0.00069578274 -0.0020842051 -0.00080327436 0.00080013122 -330.15424 0 422139 -330.15424 -330.15424 -1.7627831e-05 -5.044842e-05 8.2132675e-05 -8.4567749e-05 -330.15424 0 Loop time of 0.759216 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149269674 -330.154237637 -330.154237637 Force two-norm initial, final = 1.06281 1.77966e-07 Force max component initial, final = 1.0144 1.04877e-07 Final line search alpha, max atom move = 1 1.04877e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62496 | 0.62496 | 0.62496 | 0.0 | 82.32 Neigh | 0.038125 | 0.038125 | 0.038125 | 0.0 | 5.02 Comm | 0.023588 | 0.023588 | 0.023588 | 0.0 | 3.11 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.12 Other | | 0.07145 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422139 -330.21203 -330.21203 -280.67373 88.948833 -102.78749 -828.18254 -330.21203 0 422200 -330.2173 -330.2173 7.1475264 -14.75083 35.876487 0.31692142 -330.2173 0 422300 -330.21742 -330.21742 0.56006556 1.765217 -1.7679199 1.6828996 -330.21742 0 422400 -330.21743 -330.21743 -1.4458068 -2.8661942 -1.2625049 -0.20872122 -330.21743 0 422500 -330.21743 -330.21743 0.42595274 0.84794372 -0.16657349 0.59648799 -330.21743 0 422600 -330.21743 -330.21743 0.023215989 0.015337513 0.025514505 0.028795947 -330.21743 0 422700 -330.21743 -330.21743 0.00070769206 0.0025026803 0.00035002325 -0.0007296274 -330.21743 0 422800 -330.21743 -330.21743 6.6435003e-05 0.00014146903 -0.00024645831 0.00030429428 -330.21743 0 422900 -330.21743 -330.21743 -2.0972993e-08 5.4200506e-07 1.2750127e-06 -1.8799368e-06 -330.21743 0 422964 -330.21743 -330.21743 -2.0120228e-09 -1.006468e-08 8.0775814e-09 -4.0489694e-09 -330.21743 0 Loop time of 0.683424 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.212025417 -330.217425359 -330.217425359 Force two-norm initial, final = 1.07798 4.13952e-11 Force max component initial, final = 1.02664 1.24703e-11 Final line search alpha, max atom move = 1 1.24703e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56915 | 0.56915 | 0.56915 | 0.0 | 83.28 Neigh | 0.028803 | 0.028803 | 0.028803 | 0.0 | 4.21 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 3.06 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.12 Other | | 0.0636 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422964 -330.27085 -330.27085 -265.30773 83.3418 -99.562187 -779.70281 -330.27085 0 423000 -330.27574 -330.27574 -5.8537104 0.56413998 -8.0245545 -10.100717 -330.27574 0 423100 -330.27594 -330.27594 -2.7628477 -2.8037156 1.0042137 -6.4890411 -330.27594 0 423200 -330.27594 -330.27594 -2.3766391 1.2999736 -4.9419347 -3.4879562 -330.27594 0 423300 -330.27594 -330.27594 -0.17296893 -0.071035961 -0.083874334 -0.36399651 -330.27594 0 423400 -330.27594 -330.27594 0.040686152 0.05997715 -0.0064965685 0.068577873 -330.27594 0 423500 -330.27594 -330.27594 0.080828779 0.16311556 -0.046299405 0.12567018 -330.27594 0 423600 -330.27594 -330.27594 0.11827183 -0.02790221 0.24910683 0.13361085 -330.27594 0 423700 -330.27594 -330.27594 0.0036316917 -0.0086160096 -0.029864748 0.049375832 -330.27594 0 423800 -330.27594 -330.27594 0.00014442079 -0.000361754 -0.0010867009 0.0018817173 -330.27594 0 423900 -330.27594 -330.27594 2.3905566e-06 1.3983752e-06 1.9698572e-06 3.8034375e-06 -330.27594 0 423975 -330.27594 -330.27594 -1.2849819e-06 -1.5139571e-06 -1.2910798e-06 -1.0499089e-06 -330.27594 0 Loop time of 0.854842 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270846176 -330.275940773 -330.275940773 Force two-norm initial, final = 1.01654 2.79023e-09 Force max component initial, final = 0.966319 1.87537e-09 Final line search alpha, max atom move = 1 1.87537e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72053 | 0.72053 | 0.72053 | 0.0 | 84.29 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 2.90 Comm | 0.025854 | 0.025854 | 0.025854 | 0.0 | 3.02 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.12 Other | | 0.08241 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 63 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 : 423975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423975 -330.31862 -330.31862 -220.65737 71.686484 -84.079829 -649.57875 -330.31862 0 424000 -330.32231 -330.32231 39.426005 13.73287 18.633425 85.911722 -330.32231 0 424100 -330.32253 -330.32253 0.68067942 0.55318921 -1.3275206 2.8163696 -330.32253 0 424200 -330.32254 -330.32254 0.31059552 0.7423547 -0.059493469 0.24892532 -330.32254 0 424300 -330.32254 -330.32254 -0.18965291 0.043516328 -0.25264065 -0.35983441 -330.32254 0 424400 -330.32254 -330.32254 0.0024638955 -0.0092117242 0.015574901 0.00102851 -330.32254 0 424445 -330.32254 -330.32254 -0.013347259 -0.035277251 -0.0072647572 0.0025002305 -330.32254 0 Loop time of 0.423727 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318617511 -330.322537588 -330.322537588 Force two-norm initial, final = 0.848819 4.69967e-05 Force max component initial, final = 0.804877 4.36911e-05 Final line search alpha, max atom move = 1 4.36911e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33993 | 0.33993 | 0.33993 | 0.0 | 80.22 Neigh | 0.029837 | 0.029837 | 0.029837 | 0.0 | 7.04 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 3.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.13 Other | | 0.03969 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 424445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424445 -330.3476 -330.3476 -142.08323 54.404218 -60.689141 -419.96478 -330.3476 0 424500 -330.34941 -330.34941 8.0427525 32.425748 -16.627583 8.3300919 -330.34941 0 424600 -330.34951 -330.34951 9.3548827 3.5548541 9.9157817 14.594012 -330.34951 0 424700 -330.34952 -330.34952 1.0585178 1.2761396 0.35386971 1.5455439 -330.34952 0 424800 -330.34952 -330.34952 0.016156643 -0.041895383 0.06932154 0.021043773 -330.34952 0 424900 -330.34952 -330.34952 0.005660113 0.0077378008 0.018619181 -0.0093766426 -330.34952 0 424994 -330.34952 -330.34952 0.0044525245 0.0026850525 0.0067959673 0.0038765537 -330.34952 0 Loop time of 0.475757 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347602124 -330.349518701 -330.349518701 Force two-norm initial, final = 0.552496 1.40486e-05 Force max component initial, final = 0.520273 8.41854e-06 Final line search alpha, max atom move = 1 8.41854e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37938 | 0.37938 | 0.37938 | 0.0 | 79.74 Neigh | 0.037549 | 0.037549 | 0.037549 | 0.0 | 7.89 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 3.25 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.04277 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424994 -330.35151 -330.35151 0.37717939 57.505737 -22.959388 -33.414811 -330.35151 0 425000 -330.35168 -330.35168 -7.712944 -11.982136 -8.8975881 -2.2591074 -330.35168 0 425100 -330.35175 -330.35175 4.0900646 11.291971 2.0158326 -1.0376095 -330.35175 0 425200 -330.35175 -330.35175 -1.4577935 -1.9707626 0.19319774 -2.5958157 -330.35175 0 425300 -330.35175 -330.35175 -0.81223173 -1.2780995 -1.6012282 0.44263256 -330.35175 0 425400 -330.35175 -330.35175 0.33878755 0.56132119 0.46041134 -0.005369873 -330.35175 0 425500 -330.35175 -330.35175 0.33764431 0.004670919 0.38509758 0.62316442 -330.35175 0 425600 -330.35175 -330.35175 0.095312019 0.0059882257 0.20318728 0.076760555 -330.35175 0 425700 -330.35175 -330.35175 -0.00096172702 -0.0024248654 -0.018697856 0.018237541 -330.35175 0 425800 -330.35175 -330.35175 0.0048233147 0.0060488546 0.0020003813 0.0064207083 -330.35175 0 425900 -330.35175 -330.35175 0.00066326598 0.0017599729 0.000364565 -0.00013473997 -330.35175 0 425936 -330.35175 -330.35175 0.0017862732 0.0018323478 0.0026599031 0.00086656865 -330.35175 0 Loop time of 0.786295 on 1 procs for 942 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351505807 -330.351754061 -330.351754061 Force two-norm initial, final = 0.102989 4.1479e-06 Force max component initial, final = 0.0712318 3.29493e-06 Final line search alpha, max atom move = 1 3.29493e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67014 | 0.67014 | 0.67014 | 0.0 | 85.23 Neigh | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.02 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.96 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.13 Other | | 0.07584 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 425936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425936 -330.32645 -330.32645 205.27965 84.302381 21.471037 510.06555 -330.32645 0 426000 -330.32857 -330.32857 -4.1285503 -6.3719299 -1.87137 -4.142351 -330.32857 0 426100 -330.32859 -330.32859 -0.72206002 -0.84442547 0.67136664 -1.9931212 -330.32859 0 426200 -330.32859 -330.32859 0.050519698 -1.0983947 0.18912829 1.0608255 -330.32859 0 426300 -330.32859 -330.32859 1.7132332 2.0388999 0.95208666 2.148713 -330.32859 0 426400 -330.32859 -330.32859 -0.0097951063 0.033495097 -0.0023383251 -0.060542091 -330.32859 0 426500 -330.32859 -330.32859 0.0013705294 -0.0033680298 0.0024073631 0.0050722549 -330.32859 0 426600 -330.32859 -330.32859 0.00012892745 -3.4910827e-07 0.00070951266 -0.00032238119 -330.32859 0 426700 -330.32859 -330.32859 1.2823079e-08 -1.4147661e-07 1.3388968e-07 4.6056171e-08 -330.32859 0 426767 -330.32859 -330.32859 1.7244822e-11 8.5949198e-10 -1.9675704e-09 1.1598129e-09 -330.32859 0 Loop time of 0.714879 on 1 procs for 831 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326445085 -330.328589968 -330.328589968 Force two-norm initial, final = 0.667049 2.53164e-11 Force max component initial, final = 0.631811 8.33343e-12 Final line search alpha, max atom move = 1 8.33343e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60371 | 0.60371 | 0.60371 | 0.0 | 84.45 Neigh | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.65 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 3.00 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.06979 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 426767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426767 -330.27815 -330.27815 311.76923 46.762784 47.347355 841.19756 -330.27815 0 426800 -330.28309 -330.28309 17.135918 24.705943 8.8737833 17.828027 -330.28309 0 426900 -330.28327 -330.28327 4.320569 1.9742074 4.597444 6.3900556 -330.28327 0 427000 -330.28327 -330.28327 0.9690131 -0.41277273 1.9418246 1.3779874 -330.28327 0 427100 -330.28327 -330.28327 0.26643404 0.42814237 0.67830666 -0.30714691 -330.28327 0 427200 -330.28327 -330.28327 -0.11773672 -0.090218908 -0.25255136 -0.010439891 -330.28327 0 427300 -330.28327 -330.28327 -0.12767801 -0.29277018 -0.066306013 -0.023957844 -330.28327 0 427378 -330.28327 -330.28327 -0.022080336 -0.020149405 -0.0041603173 -0.041931285 -330.28327 0 Loop time of 0.517496 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278151831 -330.283269583 -330.283269583 Force two-norm initial, final = 1.08727 7.84472e-05 Force max component initial, final = 1.04214 5.19374e-05 Final line search alpha, max atom move = 1 5.19374e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42264 | 0.42264 | 0.42264 | 0.0 | 81.67 Neigh | 0.029938 | 0.029938 | 0.029938 | 0.0 | 5.79 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.04781 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 427378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427378 -330.21562 -330.21562 345.62339 -15.237268 57.817993 994.28943 -330.21562 0 427400 -330.2221 -330.2221 -12.994614 -14.361658 18.726166 -43.34835 -330.2221 0 427500 -330.22248 -330.22248 -1.1409375 -1.8453453 -0.80970068 -0.76776644 -330.22248 0 427600 -330.22249 -330.22249 1.0031983 1.5082722 1.5482654 -0.046942795 -330.22249 0 427700 -330.22249 -330.22249 0.27569088 0.30017334 0.49059041 0.0363089 -330.22249 0 427800 -330.22249 -330.22249 0.0032131821 0.0087282432 0.0054665799 -0.0045552767 -330.22249 0 427900 -330.22249 -330.22249 0.030223694 0.010682901 0.040333259 0.039654923 -330.22249 0 427926 -330.22249 -330.22249 0.0072946378 0.022594457 -0.001756405 0.001045861 -330.22249 0 Loop time of 0.505774 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.215619966 -330.222486798 -330.222486798 Force two-norm initial, final = 1.28371 2.82522e-05 Force max component initial, final = 1.23207 2.80115e-05 Final line search alpha, max atom move = 1 2.80115e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41024 | 0.41024 | 0.41024 | 0.0 | 81.11 Neigh | 0.030858 | 0.030858 | 0.030858 | 0.0 | 6.10 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 3.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.12 Other | | 0.0479 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427926 -330.14593 -330.14593 354.59982 -59.315748 67.207963 1055.9072 -330.14593 0 428000 -330.15329 -330.15329 -9.3474337 -12.906839 -26.952765 11.817303 -330.15329 0 428100 -330.15333 -330.15333 5.0568411 2.8529291 0.84447268 11.473121 -330.15333 0 428200 -330.15334 -330.15334 1.0483305 3.1945594 -0.56140442 0.51183655 -330.15334 0 428300 -330.15334 -330.15334 -0.57577266 -0.74251328 -0.26577287 -0.71903183 -330.15334 0 428400 -330.15334 -330.15334 -0.086047701 -0.32246367 0.029401061 0.034919501 -330.15334 0 428500 -330.15334 -330.15334 -0.071174802 -0.15609513 -0.042132943 -0.015296336 -330.15334 0 428600 -330.15334 -330.15334 -0.0064883303 0.0012267677 -0.0041276164 -0.016564142 -330.15334 0 428700 -330.15334 -330.15334 9.8490598e-05 -0.00059945966 0.0010283071 -0.00013337565 -330.15334 0 428800 -330.15334 -330.15334 1.3230262e-05 -5.2095492e-06 -0.00010943688 0.00015433721 -330.15334 0 428900 -330.15334 -330.15334 -4.7006627e-08 -4.6334265e-09 -8.4479255e-08 -5.1907199e-08 -330.15334 0 429000 -330.15334 -330.15334 2.7927514e-09 3.3261895e-08 3.0305594e-08 -5.5189235e-08 -330.15334 0 429100 -330.15334 -330.15334 -3.6292537e-09 -8.2869211e-10 -6.148718e-09 -3.9103511e-09 -330.15334 0 429124 -330.15334 -330.15334 -2.3720641e-09 -3.0517818e-09 -2.1055107e-09 -1.9588997e-09 -330.15334 0 Loop time of 0.984748 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 = -330.145934789 -330.153339139 -330.153339139 Force two-norm initial, final = 1.36486 7.18985e-12 Force max component initial, final = 1.30873 3.78443e-12 Final line search alpha, max atom move = 1 3.78443e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82464 | 0.82464 | 0.82464 | 0.0 | 83.74 Neigh | 0.034578 | 0.034578 | 0.034578 | 0.0 | 3.51 Comm | 0.030207 | 0.030207 | 0.030207 | 0.0 | 3.07 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.03 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.12 Other | | 0.09389 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429124 -330.075 -330.075 343.16562 -84.30533 69.410239 1044.3919 -330.075 0 429200 -330.08202 -330.08202 11.317288 -0.4853325 15.251932 19.185266 -330.08202 0 429300 -330.08209 -330.08209 -1.4914725 -2.8302642 0.020590448 -1.6647437 -330.08209 0 429400 -330.08209 -330.08209 -1.0235276 -1.7095743 0.077095668 -1.4381043 -330.08209 0 429500 -330.08209 -330.08209 0.5962814 0.86555186 0.34408981 0.57920253 -330.08209 0 429600 -330.08209 -330.08209 -0.00033721013 -0.001330465 -0.008541733 0.0088605676 -330.08209 0 429700 -330.08209 -330.08209 -0.0064692706 -0.013179175 -0.012795717 0.0065670806 -330.08209 0 429792 -330.08209 -330.08209 0.0012604206 0.0016662406 0.0011872732 0.00092774799 -330.08209 0 Loop time of 0.556229 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 = -330.075004809 -330.082094853 -330.082094853 Force two-norm initial, final = 1.3516 2.7918e-06 Force max component initial, final = 1.29477 2.06673e-06 Final line search alpha, max atom move = 1 2.06673e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45788 | 0.45788 | 0.45788 | 0.0 | 82.32 Neigh | 0.028736 | 0.028736 | 0.028736 | 0.0 | 5.17 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.12 Other | | 0.05156 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 429792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429792 -330.00751 -330.00751 333.63534 -76.271253 78.795064 998.38221 -330.00751 0 429800 -330.01199 -330.01199 97.348333 6.7167476 124.94287 160.38538 -330.01199 0 429900 -330.01373 -330.01373 -2.7458781 -1.5550383 -1.871658 -4.8109381 -330.01373 0 430000 -330.01374 -330.01374 -1.0532392 -1.0607375 -1.3489745 -0.75000568 -330.01374 0 430100 -330.01374 -330.01374 -0.56366993 -0.73934664 0.188594 -1.1402571 -330.01374 0 430200 -330.01374 -330.01374 -0.055025324 -0.16743705 0.17095451 -0.16859343 -330.01374 0 430300 -330.01374 -330.01374 3.1474549e-05 0.00019194006 -0.00026668847 0.00016917206 -330.01374 0 430400 -330.01374 -330.01374 6.8031454e-07 9.3638541e-06 -8.0243721e-06 7.0146158e-07 -330.01374 0 430500 -330.01374 -330.01374 2.0210689e-10 -1.1901008e-07 8.5788096e-08 3.3828303e-08 -330.01374 0 430600 -330.01374 -330.01374 -1.517058e-08 2.3427718e-08 2.0814087e-08 -8.9753545e-08 -330.01374 0 430632 -330.01374 -330.01374 7.1455204e-10 -2.6677085e-09 8.25241e-09 -3.4410454e-09 -330.01374 0 Loop time of 0.707926 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007511133 -330.013741333 -330.013741333 Force two-norm initial, final = 1.29127 1.42451e-11 Force max component initial, final = 1.23804 1.02356e-11 Final line search alpha, max atom move = 1 1.02356e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58979 | 0.58979 | 0.58979 | 0.0 | 83.31 Neigh | 0.028122 | 0.028122 | 0.028122 | 0.0 | 3.97 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 3.05 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.12 Other | | 0.06729 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430632 -329.94697 -329.94697 306.46486 -63.570881 76.792413 906.17305 -329.94697 0 430700 -329.95201 -329.95201 -1.6565762 -1.4388693 -0.17232968 -3.3585296 -329.95201 0 430800 -329.95204 -329.95204 -0.49474295 -0.2930449 -0.82982535 -0.3613586 -329.95204 0 430900 -329.95204 -329.95204 -0.53404288 -0.96262823 -0.69982442 0.060324016 -329.95204 0 431000 -329.95204 -329.95204 0.23734859 0.15865566 0.43227229 0.1211178 -329.95204 0 431100 -329.95204 -329.95204 -0.00025240432 0.00086376631 -0.0017748468 0.00015386751 -329.95204 0 431200 -329.95204 -329.95204 -1.979228e-05 -8.3294921e-06 -3.2569801e-05 -1.8477546e-05 -329.95204 0 431300 -329.95204 -329.95204 7.755767e-07 5.7405558e-07 7.1227101e-07 1.0404035e-06 -329.95204 0 431349 -329.95204 -329.95204 -2.6773819e-08 -3.4285464e-08 -4.7463949e-08 1.4279574e-09 -329.95204 0 Loop time of 0.615528 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946973281 -329.952038479 -329.952038479 Force two-norm initial, final = 1.17129 1.256e-10 Force max component initial, final = 1.12397 5.88849e-11 Final line search alpha, max atom move = 1 5.88849e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51443 | 0.51443 | 0.51443 | 0.0 | 83.58 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 3.56 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 3.05 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.12 Other | | 0.05948 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431349 -329.89546 -329.89546 270.63285 -50.193141 74.314371 787.77732 -329.89546 0 431400 -329.89907 -329.89907 -48.569262 -6.7105154 -29.415097 -109.58218 -329.89907 0 431500 -329.89917 -329.89917 -1.9161143 -4.4040462 1.0617991 -2.4060958 -329.89917 0 431600 -329.89917 -329.89917 0.44094032 0.39108152 -0.035082571 0.96682203 -329.89917 0 431700 -329.89917 -329.89917 0.058021827 -0.043886099 0.11177291 0.10617867 -329.89917 0 431800 -329.89917 -329.89917 0.0038464478 0.005448414 0.00083706782 0.0052538615 -329.89917 0 431900 -329.89917 -329.89917 0.0016716634 -0.00012545002 0.002930547 0.0022098931 -329.89917 0 432000 -329.89917 -329.89917 0.00057219149 0.0012750316 -0.00092984285 0.0013713857 -329.89917 0 432014 -329.89917 -329.89917 0.00058940479 0.00043330922 0.0010142266 0.00032067852 -329.89917 0 Loop time of 0.553834 on 1 procs for 665 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 = -329.895462207 -329.899169729 -329.899169729 Force two-norm initial, final = 1.01763 1.43244e-06 Force max component initial, final = 0.977361 1.25855e-06 Final line search alpha, max atom move = 1 1.25855e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45928 | 0.45928 | 0.45928 | 0.0 | 82.93 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 4.41 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 3.08 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.05231 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432014 -329.85358 -329.85358 219.31393 -46.413733 61.168652 643.18686 -329.85358 0 432100 -329.856 -329.856 10.041483 3.088414 13.886563 13.149473 -329.856 0 432200 -329.85602 -329.85602 -0.042157478 0.020232672 -0.09967641 -0.047028695 -329.85602 0 432300 -329.85602 -329.85602 0.33184762 0.1093828 0.80083627 0.085323803 -329.85602 0 432400 -329.85602 -329.85602 -0.20853487 -0.42552415 -0.070061514 -0.13001896 -329.85602 0 432500 -329.85602 -329.85602 -0.021145009 -0.087751378 -0.0043014817 0.028617833 -329.85602 0 432600 -329.85602 -329.85602 -0.00067954736 -0.0040760909 -0.0045060169 0.0065434657 -329.85602 0 432700 -329.85602 -329.85602 0.0058559159 -0.0002533194 -0.008111518 0.025932585 -329.85602 0 432800 -329.85602 -329.85602 3.4845139e-06 4.0560946e-05 5.3938499e-05 -8.4045903e-05 -329.85602 0 432900 -329.85602 -329.85602 -1.5486566e-07 2.3756449e-06 -1.0675583e-06 -1.7726835e-06 -329.85602 0 432903 -329.85602 -329.85602 -2.9940591e-07 -6.7582864e-07 -1.8166781e-07 -4.0721267e-08 -329.85602 0 Loop time of 0.774009 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.853582051 -329.856019961 -329.856019961 Force two-norm initial, final = 0.830772 1.08656e-09 Force max component initial, final = 0.798145 8.38886e-10 Final line search alpha, max atom move = 1 8.38886e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64399 | 0.64399 | 0.64399 | 0.0 | 83.20 Neigh | 0.029768 | 0.029768 | 0.029768 | 0.0 | 3.85 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 3.09 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.12 Other | | 0.07521 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432903 -329.82158 -329.82158 165.63717 -31.396242 44.617592 483.69014 -329.82158 0 433000 -329.82296 -329.82296 -0.82071876 -0.15870511 -0.45191381 -1.8515374 -329.82296 0 433100 -329.82296 -329.82296 -0.91036519 -0.65255056 -0.27275042 -1.8057946 -329.82296 0 433200 -329.82296 -329.82296 -0.066753072 0.02104379 0.01272568 -0.23402869 -329.82296 0 433300 -329.82296 -329.82296 0.073675411 0.094203122 0.050190315 0.076632794 -329.82296 0 433400 -329.82296 -329.82296 0.0083538112 -0.0098795137 0.0092110571 0.02572989 -329.82296 0 433500 -329.82296 -329.82296 -0.00018048686 -0.0003869211 -0.00047803577 0.00032349628 -329.82296 0 433600 -329.82296 -329.82296 -0.00027463488 -0.0001961042 -0.00031158221 -0.00031621824 -329.82296 0 433700 -329.82296 -329.82296 8.5889252e-08 -2.3396961e-08 2.335846e-07 4.748012e-08 -329.82296 0 433783 -329.82296 -329.82296 -2.0411589e-09 -7.3275797e-10 -5.4279236e-09 3.7204781e-11 -329.82296 0 Loop time of 0.736253 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 = -329.821575062 -329.822963551 -329.822963551 Force two-norm initial, final = 0.624002 9.56182e-12 Force max component initial, final = 0.600333 6.73781e-12 Final line search alpha, max atom move = 1 6.73781e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61812 | 0.61812 | 0.61812 | 0.0 | 83.96 Neigh | 0.023207 | 0.023207 | 0.023207 | 0.0 | 3.15 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 3.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.12 Other | | 0.07143 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 433783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433783 -329.79995 -329.79995 117.26597 -2.8115628 29.991675 324.61779 -329.79995 0 433800 -329.80052 -329.80052 35.652928 65.715783 14.073125 27.169877 -329.80052 0 433900 -329.80058 -329.80058 0.4542238 -1.1506799 0.10538249 2.4079688 -329.80058 0 434000 -329.80058 -329.80058 0.0044603932 0.40482129 -0.21363247 -0.17780764 -329.80058 0 434100 -329.80058 -329.80058 -0.46197641 -0.78597645 -0.61738215 0.017429353 -329.80058 0 434200 -329.80058 -329.80058 -0.0092774465 -0.0035533617 -0.011513382 -0.012765596 -329.80058 0 434300 -329.80058 -329.80058 -0.0010791863 -0.00066459268 -9.0800344e-05 -0.0024821659 -329.80058 0 Loop time of 0.441119 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79995341 -329.800581684 -329.800581684 Force two-norm initial, final = 0.417752 3.22391e-06 Force max component initial, final = 0.402959 3.08112e-06 Final line search alpha, max atom move = 1 3.08112e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36587 | 0.36587 | 0.36587 | 0.0 | 82.94 Neigh | 0.018234 | 0.018234 | 0.018234 | 0.0 | 4.13 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.12 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.13 Other | | 0.04253 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 434300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434300 -329.78947 -329.78947 62.480875 11.730675 15.420796 160.29116 -329.78947 0 434400 -329.78963 -329.78963 2.9898027 3.4288231 4.5312275 1.0093575 -329.78963 0 434500 -329.78963 -329.78963 0.30674703 0.57790874 0.3031623 0.039170043 -329.78963 0 434600 -329.78963 -329.78963 0.45870257 0.32758216 -0.079702694 1.1282282 -329.78963 0 434700 -329.78963 -329.78963 -0.41929771 -0.57487056 -0.60450376 -0.078518827 -329.78963 0 434800 -329.78963 -329.78963 -0.0034700336 0.1031199 -0.21048668 0.096956674 -329.78963 0 434900 -329.78963 -329.78963 0.063624423 0.089757813 0.018273765 0.082841693 -329.78963 0 435000 -329.78963 -329.78963 0.10808334 0.15322447 -0.012484466 0.18351001 -329.78963 0 435100 -329.78963 -329.78963 0.017627406 0.05952609 0.00082849231 -0.0074723648 -329.78963 0 435112 -329.78963 -329.78963 0.0011171149 -0.0012782109 0.0020642058 0.0025653499 -329.78963 0 Loop time of 0.669807 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789472796 -329.789631703 -329.789631703 Force two-norm initial, final = 0.206911 7.27441e-06 Force max component initial, final = 0.198995 3.18477e-06 Final line search alpha, max atom move = 1 3.18477e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.572 | 0.572 | 0.572 | 0.0 | 85.40 Neigh | 0.0099921 | 0.0099921 | 0.0099921 | 0.0 | 1.49 Comm | 0.019915 | 0.019915 | 0.019915 | 0.0 | 2.97 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.12 Other | | 0.06692 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 435112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435112 -329.79052 -329.79052 -3.8099028 -0.71863259 -0.01482201 -10.696254 -329.79052 0 435200 -329.79054 -329.79054 -0.29093765 -0.04322317 0.15609554 -0.98568533 -329.79054 0 435300 -329.79054 -329.79054 -0.34574835 -0.91386647 -0.078367293 -0.045011291 -329.79054 0 435400 -329.79054 -329.79054 -0.12746455 -0.014200881 -0.2890926 -0.079100153 -329.79054 0 435500 -329.79054 -329.79054 -0.30521669 -0.34092406 -0.33161966 -0.24310636 -329.79054 0 435600 -329.79054 -329.79054 0.0022987495 0.0056933547 0.0076015394 -0.0063986458 -329.79054 0 435700 -329.79054 -329.79054 -0.0015019951 -0.00096647256 -0.0019333095 -0.0016062033 -329.79054 0 435800 -329.79054 -329.79054 -6.4071524e-07 6.6984175e-07 -1.2106676e-05 9.5146882e-06 -329.79054 0 435900 -329.79054 -329.79054 -2.7132728e-08 -5.3043937e-08 -4.1610314e-08 1.3256067e-08 -329.79054 0 435918 -329.79054 -329.79054 1.4327823e-08 1.5615851e-08 1.5321217e-08 1.2046403e-08 -329.79054 0 Loop time of 0.65254 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 = -329.790522175 -329.790538367 -329.790538367 Force two-norm initial, final = 0.0214738 3.2723e-11 Force max component initial, final = 0.0132797 1.93875e-11 Final line search alpha, max atom move = 1 1.93875e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5627 | 0.5627 | 0.5627 | 0.0 | 86.23 Neigh | 0.0036516 | 0.0036516 | 0.0036516 | 0.0 | 0.56 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06542 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 435918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435918 -329.80293 -329.80293 -66.70633 -9.2018022 -15.069949 -175.84724 -329.80293 0 436000 -329.80315 -329.80315 -0.26536682 -0.67492165 -0.22738207 0.10620326 -329.80315 0 436100 -329.80315 -329.80315 -0.5245444 1.648234 -1.1430193 -2.0788479 -329.80315 0 436200 -329.80315 -329.80315 -0.012482813 -0.0058467176 0.022026105 -0.053627828 -329.80315 0 436300 -329.80315 -329.80315 -0.0015073979 -0.00049299766 -0.0024935924 -0.0015356036 -329.80315 0 436386 -329.80315 -329.80315 7.5153699e-09 -2.385135e-08 -1.7692039e-08 6.4089499e-08 -329.80315 0 Loop time of 0.373057 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802932281 -329.803151916 -329.803151916 Force two-norm initial, final = 0.227892 4.87583e-10 Force max component initial, final = 0.218319 1.0718e-10 Final line search alpha, max atom move = 1 1.0718e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31321 | 0.31321 | 0.31321 | 0.0 | 83.96 Neigh | 0.012499 | 0.012499 | 0.012499 | 0.0 | 3.35 Comm | 0.01142 | 0.01142 | 0.01142 | 0.0 | 3.06 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.12 Other | | 0.0354 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436386 -329.82608 -329.82608 -117.86468 7.6579512 -29.74019 -331.5118 -329.82608 0 436400 -329.82673 -329.82673 2.4552709 23.511012 -7.1470481 -8.9981517 -329.82673 0 436500 -329.8268 -329.8268 11.774867 14.87006 11.656949 8.7975912 -329.8268 0 436600 -329.8268 -329.8268 0.38807005 0.57906855 0.83383556 -0.24869397 -329.8268 0 436700 -329.8268 -329.8268 0.61753044 0.2468011 0.09246485 1.5133254 -329.8268 0 436800 -329.8268 -329.8268 0.016266072 -0.012962973 0.0079775449 0.053783645 -329.8268 0 436900 -329.8268 -329.8268 -0.00053889956 -0.00023416367 -0.0032314269 0.0018488918 -329.8268 0 437000 -329.8268 -329.8268 0.00028289469 0.00020951135 0.00017736415 0.00046180857 -329.8268 0 437082 -329.8268 -329.8268 -0.00020134272 -0.00018910218 -0.00015415218 -0.00026077379 -329.8268 0 Loop time of 0.563088 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.826084684 -329.826804463 -329.826804463 Force two-norm initial, final = 0.427979 4.80564e-07 Force max component initial, final = 0.411556 3.23748e-07 Final line search alpha, max atom move = 1 3.23748e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47461 | 0.47461 | 0.47461 | 0.0 | 84.29 Neigh | 0.015525 | 0.015525 | 0.015525 | 0.0 | 2.76 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.10 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05467 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 437082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437082 -329.85923 -329.85923 -162.49613 30.358195 -43.358823 -474.48775 -329.85923 0 437100 -329.8606 -329.8606 -3.4698569 1.8569656 -4.0744332 -8.1921032 -329.8606 0 437200 -329.86072 -329.86072 -3.9737991 -4.3961934 -2.3047232 -5.2204806 -329.86072 0 437300 -329.86072 -329.86072 0.14638055 0.34065831 -0.017326926 0.11581027 -329.86072 0 437400 -329.86072 -329.86072 -0.0021184982 -0.0083184392 -0.0048399754 0.00680292 -329.86072 0 437500 -329.86072 -329.86072 -0.00037889812 -0.00052737896 -0.00027555374 -0.00033376165 -329.86072 0 437518 -329.86072 -329.86072 1.8734843e-06 0.00015575978 -0.00015621482 6.075493e-06 -329.86072 0 Loop time of 0.353581 on 1 procs for 436 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 = -329.859229337 -329.860723085 -329.860723085 Force two-norm initial, final = 0.613043 2.84522e-07 Force max component initial, final = 0.588993 1.93887e-07 Final line search alpha, max atom move = 1 1.93887e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29272 | 0.29272 | 0.29272 | 0.0 | 82.79 Neigh | 0.015477 | 0.015477 | 0.015477 | 0.0 | 4.38 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 3.16 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.12 Other | | 0.03371 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437518 -329.90204 -329.90204 -210.60614 37.486403 -55.875757 -613.42906 -329.90204 0 437600 -329.90451 -329.90451 5.6841351 -12.996275 5.1018223 24.946859 -329.90451 0 437700 -329.90458 -329.90458 -2.9753823 -10.02036 -1.841252 2.9354646 -329.90458 0 437800 -329.90458 -329.90458 -0.43366972 -1.2323926 -0.36017269 0.29155615 -329.90458 0 437900 -329.90458 -329.90458 0.11780907 0.2725444 -0.02675091 0.10763373 -329.90458 0 438000 -329.90458 -329.90458 0.021697963 0.023676426 0.020484215 0.020933249 -329.90458 0 438100 -329.90458 -329.90458 -0.016968824 -0.014198426 -0.025499371 -0.011208676 -329.90458 0 438174 -329.90458 -329.90458 -0.0003933641 8.1365581e-05 -0.00029877374 -0.00096268414 -329.90458 0 Loop time of 0.587609 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90204034 -329.904583771 -329.904583771 Force two-norm initial, final = 0.791916 1.2622e-06 Force max component initial, final = 0.761352 1.19492e-06 Final line search alpha, max atom move = 1 1.19492e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45974 | 0.45974 | 0.45974 | 0.0 | 78.24 Neigh | 0.053579 | 0.053579 | 0.053579 | 0.0 | 9.12 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 3.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05394 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438174 -329.95457 -329.95457 -259.87331 33.381888 -67.027145 -745.97467 -329.95457 0 438200 -329.95814 -329.95814 36.351279 37.530766 4.3911983 67.131871 -329.95814 0 438300 -329.95837 -329.95837 -5.8551472 2.9410726 -9.0409304 -11.465584 -329.95837 0 438400 -329.95838 -329.95838 0.30446864 1.4157966 -0.26840635 -0.23398436 -329.95838 0 438500 -329.95838 -329.95838 0.01437734 0.054086397 -0.064912537 0.053958159 -329.95838 0 438600 -329.95838 -329.95838 -0.00097750887 -0.013093638 0.0052951896 0.004865922 -329.95838 0 438700 -329.95838 -329.95838 0.00018420458 0.00021260049 0.00023067724 0.00010933601 -329.95838 0 438777 -329.95838 -329.95838 7.1491644e-05 4.8781064e-06 -0.00011974728 0.00032934411 -329.95838 0 Loop time of 0.537294 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 = -329.954570621 -329.95837697 -329.95837697 Force two-norm initial, final = 0.961544 5.31145e-07 Force max component initial, final = 0.925683 4.0873e-07 Final line search alpha, max atom move = 1 4.0873e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42441 | 0.42441 | 0.42441 | 0.0 | 78.99 Neigh | 0.044619 | 0.044619 | 0.044619 | 0.0 | 8.30 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 3.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.12 Other | | 0.04988 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 438777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438777 -330.01639 -330.01639 -294.81524 39.686797 -71.215972 -852.91655 -330.01639 0 438800 -330.02119 -330.02119 13.810151 12.157183 17.428031 11.845239 -330.02119 0 438900 -330.02148 -330.02148 -8.818799 -14.249131 4.8842877 -17.091553 -330.02148 0 439000 -330.0215 -330.0215 0.15482269 0.16449522 0.15795589 0.14201696 -330.0215 0 439100 -330.0215 -330.0215 0.62008299 1.740668 0.13829012 -0.018709165 -330.0215 0 439200 -330.0215 -330.0215 -0.051375176 -0.088757089 -0.1136268 0.048258361 -330.0215 0 439300 -330.0215 -330.0215 0.019651956 -0.0204079 0.0090998803 0.070263889 -330.0215 0 439400 -330.0215 -330.0215 -0.0024720127 -0.020440402 0.035106636 -0.022082272 -330.0215 0 439500 -330.0215 -330.0215 -0.0013326457 0.0070553378 -0.012790017 0.0017367425 -330.0215 0 439590 -330.0215 -330.0215 -2.5793064e-06 -0.00021320379 0.0003314502 -0.00012598433 -330.0215 0 Loop time of 0.669573 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.016388734 -330.021496954 -330.021496954 Force two-norm initial, final = 1.09868 5.17502e-07 Force max component initial, final = 1.05815 4.11099e-07 Final line search alpha, max atom move = 1 4.11099e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54649 | 0.54649 | 0.54649 | 0.0 | 81.62 Neigh | 0.03748 | 0.03748 | 0.03748 | 0.0 | 5.60 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 3.19 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.12 Other | | 0.06329 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439590 -330.08563 -330.08563 -305.44315 60.677321 -64.095495 -912.91128 -330.08563 0 439600 -330.09101 -330.09101 -75.941018 -209.37804 -48.105951 29.660934 -330.09101 0 439700 -330.09175 -330.09175 0.15603339 -0.4874452 -1.0842071 2.0397525 -330.09175 0 439800 -330.09177 -330.09177 -0.048241121 -0.099491975 -0.029531139 -0.015700247 -330.09177 0 439900 -330.09177 -330.09177 -0.041266008 -0.36133761 0.054743825 0.18279576 -330.09177 0 440000 -330.09177 -330.09177 -0.0053050699 -0.053547586 0.046065044 -0.0084326677 -330.09177 0 440100 -330.09177 -330.09177 -0.0038651567 -0.0079502997 0.00046213947 -0.0041073099 -330.09177 0 440200 -330.09177 -330.09177 -0.00039643638 0.0017324434 -0.0018850532 -0.0010366993 -330.09177 0 440300 -330.09177 -330.09177 -0.00053640666 -0.00026716172 -0.0003495357 -0.00099252256 -330.09177 0 440400 -330.09177 -330.09177 -3.9133737e-09 -9.2571875e-08 -5.1834762e-09 8.601523e-08 -330.09177 0 440417 -330.09177 -330.09177 -4.4462237e-08 -5.2563819e-08 -3.8746469e-08 -4.2076422e-08 -330.09177 0 Loop time of 0.714712 on 1 procs for 827 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085627458 -330.091765828 -330.091765828 Force two-norm initial, final = 1.17701 1.02528e-10 Force max component initial, final = 1.13228 6.51634e-11 Final line search alpha, max atom move = 1 6.51634e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58358 | 0.58358 | 0.58358 | 0.0 | 81.65 Neigh | 0.038099 | 0.038099 | 0.038099 | 0.0 | 5.33 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 3.18 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.06924 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440417 -330.15838 -330.15838 -308.38512 66.304524 -61.770438 -929.68944 -330.15838 0 440500 -330.16495 -330.16495 -10.63333 -17.299536 13.104619 -27.705072 -330.16495 0 440600 -330.16506 -330.16506 1.8186813 -0.093552734 6.4112768 -0.86168026 -330.16506 0 440700 -330.16506 -330.16506 1.2226034 -0.58658373 2.4674275 1.7869663 -330.16506 0 440800 -330.16506 -330.16506 -0.1104707 0.24689002 -0.45227904 -0.12602308 -330.16506 0 440900 -330.16506 -330.16506 0.32314776 0.24427539 0.48963174 0.23553614 -330.16506 0 441000 -330.16506 -330.16506 0.022285892 -0.050688019 0.064783375 0.052762319 -330.16506 0 441100 -330.16506 -330.16506 0.0058580529 -0.00078877486 0.014255922 0.0041070115 -330.16506 0 441200 -330.16506 -330.16506 4.3130434e-07 6.82559e-07 -1.0522266e-06 1.6635806e-06 -330.16506 0 441300 -330.16506 -330.16506 -1.0083263e-08 -1.3380834e-08 3.0251349e-08 -4.7120303e-08 -330.16506 0 441313 -330.16506 -330.16506 -1.5965356e-08 2.4770237e-09 -4.3722916e-08 -6.6501766e-09 -330.16506 0 Loop time of 0.728133 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158382724 -330.165062827 -330.165062827 Force two-norm initial, final = 1.20021 5.71104e-11 Force max component initial, final = 1.15278 5.4202e-11 Final line search alpha, max atom move = 1 5.4202e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58812 | 0.58812 | 0.58812 | 0.0 | 80.77 Neigh | 0.04889 | 0.04889 | 0.04889 | 0.0 | 6.71 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 3.20 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.06683 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 137 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441313 -330.2291 -330.2291 -293.09602 58.430407 -54.123145 -883.59531 -330.2291 0 441400 -330.23559 -330.23559 2.1563289 7.0358836 -8.7498004 8.1829035 -330.23559 0 441500 -330.23565 -330.23565 -0.63851579 -0.95735948 -0.70332233 -0.25486557 -330.23565 0 441600 -330.23565 -330.23565 -0.29613238 -0.20844995 -0.067733628 -0.61221356 -330.23565 0 441700 -330.23565 -330.23565 0.10278431 0.070961985 -0.28942104 0.52681199 -330.23565 0 441800 -330.23565 -330.23565 0.0017216042 0.0029514473 0.014218591 -0.012005225 -330.23565 0 441900 -330.23565 -330.23565 0.0011401692 0.001785611 0.00061275753 0.001022139 -330.23565 0 442000 -330.23565 -330.23565 4.7450028e-05 4.209903e-05 5.1249902e-05 4.9001151e-05 -330.23565 0 442100 -330.23565 -330.23565 6.1567545e-09 4.5229167e-10 1.4881411e-08 3.1365609e-09 -330.23565 0 442134 -330.23565 -330.23565 1.2778487e-09 -3.6119829e-09 2.5393851e-09 4.9061438e-09 -330.23565 0 Loop time of 0.659777 on 1 procs for 821 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 = -330.22910074 -330.235647428 -330.235647428 Force two-norm initial, final = 1.14223 1.31115e-11 Force max component initial, final = 1.09534 6.08338e-12 Final line search alpha, max atom move = 1 6.08338e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53417 | 0.53417 | 0.53417 | 0.0 | 80.96 Neigh | 0.042604 | 0.042604 | 0.042604 | 0.0 | 6.46 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.06077 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442134 -330.29093 -330.29093 -266.35228 26.288708 -51.005234 -774.3403 -330.29093 0 442200 -330.29631 -330.29631 -4.5824239 -33.085905 9.7032946 9.6353389 -330.29631 0 442300 -330.29642 -330.29642 0.94285065 1.2496956 0.094925297 1.4839311 -330.29642 0 442400 -330.29643 -330.29643 -0.66856983 -1.2726318 -1.457867 0.72478935 -330.29643 0 442500 -330.29643 -330.29643 -0.15294948 -0.17140991 -0.07422989 -0.21320862 -330.29643 0 442600 -330.29643 -330.29643 -0.017919641 -0.038977346 -0.02801415 0.013232574 -330.29643 0 442700 -330.29643 -330.29643 -0.00065434275 -0.00092527848 -0.00018846306 -0.00084928672 -330.29643 0 442800 -330.29643 -330.29643 -0.00046501779 -0.0010713348 0.00033945825 -0.00066317682 -330.29643 0 442864 -330.29643 -330.29643 -2.1788506e-06 4.1379094e-05 -4.0363442e-05 -7.552204e-06 -330.29643 0 Loop time of 0.616902 on 1 procs for 730 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 = -330.290927207 -330.296425431 -330.296425431 Force two-norm initial, final = 1.00138 7.51822e-08 Force max component initial, final = 0.959673 5.12582e-08 Final line search alpha, max atom move = 1 5.12582e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50763 | 0.50763 | 0.50763 | 0.0 | 82.29 Neigh | 0.029176 | 0.029176 | 0.029176 | 0.0 | 4.73 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 3.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.12 Other | | 0.05981 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442864 -330.33628 -330.33628 -207.94459 -9.8132127 -39.682628 -574.33793 -330.33628 0 442900 -330.33957 -330.33957 6.5542896 11.010583 4.2218432 4.4304424 -330.33957 0 443000 -330.33973 -330.33973 2.7303792 2.6351749 1.8632183 3.6927444 -330.33973 0 443100 -330.33973 -330.33973 0.47235786 0.46987618 0.33419203 0.61300538 -330.33973 0 443200 -330.33973 -330.33973 0.10370508 0.36206236 -0.051622828 0.00067571399 -330.33973 0 443300 -330.33973 -330.33973 0.013191357 0.025604832 -0.024466525 0.038435763 -330.33973 0 443400 -330.33973 -330.33973 0.013112136 0.022942958 0.0094400071 0.0069534432 -330.33973 0 443500 -330.33973 -330.33973 0.0017540202 -0.0018850313 0.0068223462 0.0003247457 -330.33973 0 443600 -330.33973 -330.33973 0.00021029563 0.00013855975 0.00028234361 0.00020998353 -330.33973 0 443700 -330.33973 -330.33973 7.6272763e-07 1.3969564e-06 4.1667494e-07 4.7455159e-07 -330.33973 0 443769 -330.33973 -330.33973 6.9978443e-09 6.3689349e-09 7.2953674e-09 7.3292307e-09 -330.33973 0 Loop time of 0.765026 on 1 procs for 905 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 = -330.336275509 -330.339731969 -330.339731969 Force two-norm initial, final = 0.744178 3.13108e-11 Force max component initial, final = 0.711641 9.08303e-12 Final line search alpha, max atom move = 1 9.08303e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62788 | 0.62788 | 0.62788 | 0.0 | 82.07 Neigh | 0.037057 | 0.037057 | 0.037057 | 0.0 | 4.84 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 3.19 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.13 Other | | 0.0745 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 443769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443769 -330.35852 -330.35852 -102.11235 -32.533104 -19.036219 -254.76773 -330.35852 0 443800 -330.35935 -330.35935 26.905903 51.422527 -3.8105391 33.105723 -330.35935 0 443900 -330.35942 -330.35942 1.3722078 -0.49404536 3.181509 1.4291599 -330.35942 0 444000 -330.35942 -330.35942 0.42400592 0.47157912 -0.09435981 0.89479844 -330.35942 0 444100 -330.35942 -330.35942 0.60988887 -0.19921238 1.2502879 0.77859103 -330.35942 0 444200 -330.35942 -330.35942 -1.1361971 -2.4237395 -0.87582768 -0.10902408 -330.35942 0 444300 -330.35943 -330.35943 -0.35451698 -0.64208916 -0.37125394 -0.05020783 -330.35943 0 444400 -330.35943 -330.35943 -0.33098637 -0.6566794 -0.46924717 0.13296745 -330.35943 0 444500 -330.35943 -330.35943 0.17109841 0.14071326 0.19163389 0.18094809 -330.35943 0 444600 -330.35943 -330.35943 -0.054894082 -0.051420749 -0.045605916 -0.06765558 -330.35943 0 444700 -330.35943 -330.35943 -0.015564644 -0.013119645 -0.016077412 -0.017496876 -330.35943 0 444800 -330.35943 -330.35943 -0.027544819 -0.018208111 -0.041629527 -0.022796819 -330.35943 0 444900 -330.35943 -330.35943 -0.0001724317 -0.00016261639 -2.6335718e-05 -0.00032834299 -330.35943 0 445000 -330.35943 -330.35943 1.2405998e-06 7.7028353e-07 5.789918e-06 -2.8384021e-06 -330.35943 0 445084 -330.35943 -330.35943 8.2532309e-09 3.3806339e-08 -6.6503383e-08 5.7456737e-08 -330.35943 0 Loop time of 1.03096 on 1 procs for 1315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358517402 -330.359425446 -330.359425446 Force two-norm initial, final = 0.335717 1.20494e-10 Force max component initial, final = 0.315614 8.23771e-11 Final line search alpha, max atom move = 1 8.23771e-11 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8706 | 0.8706 | 0.8706 | 0.0 | 84.45 Neigh | 0.026407 | 0.026407 | 0.026407 | 0.0 | 2.56 Comm | 0.031746 | 0.031746 | 0.031746 | 0.0 | 3.08 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.13 Other | | 0.1007 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 445084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445084 -330.35308 -330.35308 81.626386 -15.38423 27.1897 233.07369 -330.35308 0 445100 -330.35363 -330.35363 49.777745 101.3491 -12.001351 59.985483 -330.35363 0 445200 -330.3537 -330.3537 -0.30234674 -0.2995302 0.1278135 -0.73532351 -330.3537 0 445300 -330.3537 -330.3537 0.96260045 0.74776548 0.17558169 1.9644542 -330.3537 0 445400 -330.3537 -330.3537 -1.082319 -1.0237535 -1.045981 -1.1772227 -330.3537 0 445500 -330.3537 -330.3537 0.011348516 0.015801642 0.011779247 0.0064646583 -330.3537 0 445600 -330.3537 -330.3537 -2.1664549e-05 9.1025995e-05 -0.00010778918 -4.8230459e-05 -330.3537 0 445700 -330.3537 -330.3537 4.6081844e-05 2.4323264e-05 6.9113215e-05 4.4809055e-05 -330.3537 0 445800 -330.3537 -330.3537 -5.989052e-06 -5.0008082e-06 -6.8986616e-06 -6.0676862e-06 -330.3537 0 445898 -330.3537 -330.3537 -3.6473662e-09 -4.9564374e-09 5.1062019e-10 -6.4962814e-09 -330.3537 0 Loop time of 0.672395 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353084382 -330.353701337 -330.353701337 Force two-norm initial, final = 0.306826 1.15777e-11 Force max component initial, final = 0.288709 8.04635e-12 Final line search alpha, max atom move = 1 8.04635e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56663 | 0.56663 | 0.56663 | 0.0 | 84.27 Neigh | 0.01809 | 0.01809 | 0.01809 | 0.0 | 2.69 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.06 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.13 Other | | 0.0661 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 445898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445898 -330.32132 -330.32132 224.1829 -25.634474 73.224896 624.95829 -330.32132 0 445900 -330.32158 -330.32158 -4.2689856 20.292088 33.986314 -67.085359 -330.32158 0 446000 -330.3243 -330.3243 3.4392561 4.463759 2.5192296 3.3347796 -330.3243 0 446100 -330.32431 -330.32431 -0.14408374 -0.10678371 -0.084466245 -0.24100127 -330.32431 0 446200 -330.32431 -330.32431 0.12537283 -0.055972675 0.23584389 0.19624727 -330.32431 0 446300 -330.32431 -330.32431 0.14499083 0.079014186 0.20488005 0.15107824 -330.32431 0 446400 -330.32431 -330.32431 0.014794653 0.014917661 0.097244797 -0.0677785 -330.32431 0 446500 -330.32431 -330.32431 -0.051851937 -0.053204196 -0.063027275 -0.03932434 -330.32431 0 446600 -330.32431 -330.32431 -0.010531167 -0.010629185 -0.007470213 -0.013494103 -330.32431 0 446700 -330.32431 -330.32431 -0.0036409739 -0.017042771 0.010739317 -0.0046194676 -330.32431 0 446793 -330.32431 -330.32431 0.00062822604 -0.0010896756 0.002031714 0.00094263965 -330.32431 0 Loop time of 0.750884 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.321322286 -330.324308225 -330.324308225 Force two-norm initial, final = 0.811803 5.13738e-06 Force max component initial, final = 0.774186 2.51713e-06 Final line search alpha, max atom move = 1 2.51713e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62585 | 0.62585 | 0.62585 | 0.0 | 83.35 Neigh | 0.02659 | 0.02659 | 0.02659 | 0.0 | 3.54 Comm | 0.023458 | 0.023458 | 0.023458 | 0.0 | 3.12 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.12 Other | | 0.0739 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 446793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446793 -330.2721 -330.2721 285.74866 -61.678368 100.46453 818.45981 -330.2721 0 446800 -330.27567 -330.27567 -61.706635 -87.016141 -78.79319 -19.310575 -330.27567 0 446900 -330.27695 -330.27695 1.5051871 0.0019162115 -0.82472082 5.3383659 -330.27695 0 447000 -330.27696 -330.27696 -1.103356 0.49808489 -2.3122289 -1.4959239 -330.27696 0 447100 -330.27696 -330.27696 -0.75239832 -0.84912205 -1.7249767 0.31690385 -330.27696 0 447200 -330.27696 -330.27696 -0.003994829 0.016828156 -0.010279772 -0.018532872 -330.27696 0 447300 -330.27696 -330.27696 -0.0046595119 -0.0067312042 -0.0049790824 -0.0022682489 -330.27696 0 447325 -330.27696 -330.27696 0.018500267 0.0017807795 0.02533604 0.028383981 -330.27696 0 Loop time of 0.440799 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272104516 -330.276956469 -330.276956469 Force two-norm initial, final = 1.06572 4.7635e-05 Force max component initial, final = 1.01404 3.51594e-05 Final line search alpha, max atom move = 1 3.51594e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35734 | 0.35734 | 0.35734 | 0.0 | 81.07 Neigh | 0.027952 | 0.027952 | 0.027952 | 0.0 | 6.34 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.19 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.12 Other | | 0.04079 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447325 -330.21315 -330.21315 307.43779 -93.315636 113.02922 902.5998 -330.21315 0 447400 -330.21875 -330.21875 -4.3315543 -3.7725436 -4.8641667 -4.3579525 -330.21875 0 447500 -330.2188 -330.2188 -0.61534603 -3.32024 0.57433902 0.89986295 -330.2188 0 447600 -330.2188 -330.2188 -6.4305292e-05 -0.0070020669 -0.0066388127 0.013447964 -330.2188 0 447700 -330.2188 -330.2188 -0.0033333853 -0.0032296399 -0.0041041572 -0.0026663589 -330.2188 0 447800 -330.2188 -330.2188 -4.8266908e-06 -2.7820743e-05 3.6618089e-05 -2.3277418e-05 -330.2188 0 447876 -330.2188 -330.2188 -3.4701023e-07 -4.1426573e-07 -3.2004242e-07 -3.0672255e-07 -330.2188 0 Loop time of 0.488912 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 = -330.213146897 -330.218796219 -330.218796219 Force two-norm initial, final = 1.17816 7.60693e-10 Force max component initial, final = 1.1185 5.13606e-10 Final line search alpha, max atom move = 1 5.13606e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3894 | 0.3894 | 0.3894 | 0.0 | 79.65 Neigh | 0.036893 | 0.036893 | 0.036893 | 0.0 | 7.55 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.0459 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 91 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 : 447876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447876 -330.17412 -330.17412 200.04262 52.718783 2.8562365 544.55283 -330.17412 0 447900 -330.17609 -330.17609 -4.5974336 -1.2024873 -5.1058353 -7.4839782 -330.17609 0 448000 -330.1762 -330.1762 -2.6639259 -6.0235028 0.56669429 -2.5349691 -330.1762 0 448100 -330.1762 -330.1762 -1.4312897 -1.8368182 -1.8695692 -0.58748151 -330.1762 0 448200 -330.1762 -330.1762 -0.11463759 -0.21684557 -0.010632291 -0.1164349 -330.1762 0 448300 -330.1762 -330.1762 -0.011322294 0.11239995 -0.14820647 0.0018396354 -330.1762 0 448400 -330.1762 -330.1762 0.002124878 -0.0093837814 0.015714916 4.3498989e-05 -330.1762 0 448500 -330.1762 -330.1762 -0.00028189017 0.0033520534 -0.00070231804 -0.0034954059 -330.1762 0 448600 -330.1762 -330.1762 -9.4658764e-05 0.00047409727 -0.00041205289 -0.00034602068 -330.1762 0 448700 -330.1762 -330.1762 1.3838526e-07 7.9478184e-07 -6.5090951e-07 2.7128345e-07 -330.1762 0 448771 -330.1762 -330.1762 -1.9292522e-08 -1.9581115e-08 -1.6166222e-08 -2.2130227e-08 -330.1762 0 Loop time of 0.766726 on 1 procs for 895 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.174120783 -330.176201682 -330.176201682 Force two-norm initial, final = 0.705427 4.25373e-11 Force max component initial, final = 0.674947 2.74267e-11 Final line search alpha, max atom move = 1 2.74267e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63947 | 0.63947 | 0.63947 | 0.0 | 83.40 Neigh | 0.023723 | 0.023723 | 0.023723 | 0.0 | 3.09 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.19 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.12 Other | | 0.07797 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 448771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448771 -330.10412 -330.10412 319.25413 -97.255626 97.239472 957.77854 -330.10412 0 448800 -330.10995 -330.10995 20.017401 70.660737 26.999178 -37.607713 -330.10995 0 448900 -330.11017 -330.11017 -2.0220389 -2.4313872 0.067770243 -3.7024997 -330.11017 0 449000 -330.11017 -330.11017 -0.63660252 -0.54132127 -0.83510767 -0.53337863 -330.11017 0 449100 -330.11017 -330.11017 -1.4373007 0.44556798 -2.2139725 -2.5434976 -330.11017 0 449200 -330.11017 -330.11017 0.0015741794 -0.0043016518 0.027196921 -0.018172731 -330.11017 0 449300 -330.11017 -330.11017 -0.00053078266 -0.00032125519 -0.00038934698 -0.0008817458 -330.11017 0 449400 -330.11017 -330.11017 5.2115673e-06 0.0002851482 -0.00012817949 -0.000141334 -330.11017 0 449500 -330.11017 -330.11017 -1.5162367e-07 2.0168717e-06 1.9123388e-06 -4.3840815e-06 -330.11017 0 449600 -330.11017 -330.11017 6.2151511e-11 5.8749876e-10 -2.7341414e-09 2.3330972e-09 -330.11017 0 449643 -330.11017 -330.11017 -2.1630634e-09 -4.2090281e-09 -3.6205402e-09 1.340378e-09 -330.11017 0 Loop time of 0.73314 on 1 procs for 872 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 = -330.104124579 -330.110174632 -330.110174632 Force two-norm initial, final = 1.24543 8.28956e-12 Force max component initial, final = 1.18729 5.22012e-12 Final line search alpha, max atom move = 1 5.22012e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60469 | 0.60469 | 0.60469 | 0.0 | 82.48 Neigh | 0.032276 | 0.032276 | 0.032276 | 0.0 | 4.40 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 3.18 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.12 Other | | 0.07179 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449643 -330.04156 -330.04156 306.60605 -85.264157 99.920481 905.16184 -330.04156 0 449700 -330.04665 -330.04665 0.13719074 14.896183 -0.23151013 -14.2531 -330.04665 0 449800 -330.04677 -330.04677 1.5890214 2.1510071 3.3959922 -0.77993509 -330.04677 0 449900 -330.04678 -330.04678 0.59925886 -0.082079381 1.574549 0.30530696 -330.04678 0 450000 -330.04678 -330.04678 0.30517095 0.59468885 0.088033578 0.23279044 -330.04678 0 450100 -330.04678 -330.04678 0.0049382155 -0.0069548802 0.022125282 -0.0003557554 -330.04678 0 450200 -330.04678 -330.04678 0.015134765 0.020624564 0.012801022 0.011978709 -330.04678 0 450300 -330.04678 -330.04678 0.00086796192 0.0014625851 -0.00026680715 0.0014081079 -330.04678 0 450400 -330.04678 -330.04678 -1.4436693e-06 -4.3046196e-07 -9.2160317e-07 -2.9789427e-06 -330.04678 0 450459 -330.04678 -330.04678 -4.0918981e-10 -1.6224575e-09 -6.6943138e-09 7.0892018e-09 -330.04678 0 Loop time of 0.7125 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041562421 -330.046775809 -330.046775809 Force two-norm initial, final = 1.1762 2.23809e-11 Force max component initial, final = 1.12233 8.78858e-12 Final line search alpha, max atom move = 1 8.78858e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58686 | 0.58686 | 0.58686 | 0.0 | 82.37 Neigh | 0.030824 | 0.030824 | 0.030824 | 0.0 | 4.33 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 3.17 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.12 Other | | 0.07113 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450459 -329.98556 -329.98556 281.27976 -65.099351 95.030578 813.90806 -329.98556 0 450500 -329.98959 -329.98959 4.3968153 8.4744023 0.63392429 4.0821193 -329.98959 0 450600 -329.98972 -329.98972 -1.8739554 -2.1332024 -4.2495579 0.76089414 -329.98972 0 450700 -329.98972 -329.98972 0.97020468 1.9277213 0.36640665 0.61648613 -329.98972 0 450800 -329.98972 -329.98972 -0.23173806 -0.2309954 -0.29432442 -0.16989435 -329.98972 0 450880 -329.98972 -329.98972 -0.0011219832 -0.0061842569 -0.001435756 0.0042540634 -329.98972 0 Loop time of 0.363367 on 1 procs for 421 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.985561871 -329.989720752 -329.989720752 Force two-norm initial, final = 1.05633 9.74938e-06 Force max component initial, final = 1.0094 7.67252e-06 Final line search alpha, max atom move = 1 7.67252e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29025 | 0.29025 | 0.29025 | 0.0 | 79.88 Neigh | 0.025894 | 0.025894 | 0.025894 | 0.0 | 7.13 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 3.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.11 Other | | 0.03474 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450880 -329.93836 -329.93836 241.1001 -51.002051 82.503445 691.79892 -329.93836 0 450900 -329.94107 -329.94107 11.350581 -8.0679096 20.902105 21.217547 -329.94107 0 451000 -329.94131 -329.94131 -2.7708272 -3.8302365 -1.0614145 -3.4208304 -329.94131 0 451100 -329.94131 -329.94131 0.81837377 1.9652997 0.4585239 0.031297657 -329.94131 0 451200 -329.94131 -329.94131 0.07511497 -0.12751368 0.14214175 0.21071684 -329.94131 0 451300 -329.94131 -329.94131 0.027563306 0.0041559095 0.071335631 0.0071983772 -329.94131 0 451400 -329.94131 -329.94131 0.0029234571 0.0089355372 0.0052116999 -0.0053768657 -329.94131 0 451500 -329.94131 -329.94131 -0.0030399637 -0.012121354 -0.011296137 0.0142976 -329.94131 0 451600 -329.94131 -329.94131 0.032846281 0.041179976 0.018670135 0.038688731 -329.94131 0 451700 -329.94131 -329.94131 0.00019040859 0.00065216122 8.5681492e-06 -8.95036e-05 -329.94131 0 451795 -329.94131 -329.94131 3.5296183e-05 3.3311227e-05 4.1627089e-05 3.0950234e-05 -329.94131 0 Loop time of 0.771848 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.938364251 -329.941309972 -329.941309972 Force two-norm initial, final = 0.897027 7.73487e-08 Force max component initial, final = 0.858156 5.16461e-08 Final line search alpha, max atom move = 1 5.16461e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6415 | 0.6415 | 0.6415 | 0.0 | 83.11 Neigh | 0.02802 | 0.02802 | 0.02802 | 0.0 | 3.63 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 3.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07676 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451795 -329.90076 -329.90076 194.36345 -37.412012 67.054724 553.44763 -329.90076 0 451800 -329.90197 -329.90197 -24.923628 71.909538 -158.89202 12.211598 -329.90197 0 451900 -329.90258 -329.90258 -3.4304011 -0.39818121 -4.4074938 -5.4855284 -329.90258 0 452000 -329.90259 -329.90259 -1.1136384 -1.4506147 -2.3441114 0.4538109 -329.90259 0 452100 -329.90259 -329.90259 -0.064217128 -0.091254887 -0.099828167 -0.0015683289 -329.90259 0 452200 -329.90259 -329.90259 -0.0046593708 -0.040814 0.079181227 -0.05234534 -329.90259 0 452300 -329.90259 -329.90259 -0.025505624 0.031209336 0.012450126 -0.12017633 -329.90259 0 452400 -329.90259 -329.90259 -0.030029985 0.021037369 -0.13420013 0.023072807 -329.90259 0 452500 -329.90259 -329.90259 0.0026077292 0.0030360847 0.0018486331 0.0029384699 -329.90259 0 452600 -329.90259 -329.90259 -0.00028821167 -0.0023782758 0.00035147864 0.0011621621 -329.90259 0 452700 -329.90259 -329.90259 1.0775762e-06 2.1444005e-05 7.2425055e-06 -2.5453782e-05 -329.90259 0 452800 -329.90259 -329.90259 -7.4315378e-07 3.1451506e-06 8.9518645e-06 -1.4326476e-05 -329.90259 0 452900 -329.90259 -329.90259 -6.1987837e-07 -5.4309178e-07 -6.5702394e-07 -6.5951939e-07 -329.90259 0 453000 -329.90259 -329.90259 -1.3972512e-09 1.8289003e-09 -4.3373727e-09 -1.6832814e-09 -329.90259 0 453008 -329.90259 -329.90259 7.7986942e-09 -6.0589873e-09 1.3604276e-08 1.5850794e-08 -329.90259 0 Loop time of 1.0116 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900759519 -329.902587847 -329.902587847 Force two-norm initial, final = 0.716746 2.74222e-11 Force max component initial, final = 0.686668 1.96649e-11 Final line search alpha, max atom move = 1 1.96649e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85095 | 0.85095 | 0.85095 | 0.0 | 84.12 Neigh | 0.02706 | 0.02706 | 0.02706 | 0.0 | 2.68 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 3.10 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.11 Other | | 0.1008 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453008 -329.87326 -329.87326 142.23896 -16.643244 46.219127 397.141 -329.87326 0 453100 -329.87421 -329.87421 1.2873486 0.63444934 6.3610896 -3.133493 -329.87421 0 453200 -329.87422 -329.87422 -0.73006465 -0.6820337 0.0063437404 -1.514504 -329.87422 0 453300 -329.87422 -329.87422 0.089405284 0.015070065 0.087535559 0.16561023 -329.87422 0 453400 -329.87422 -329.87422 0.035431917 -0.091115356 0.21363596 -0.016224849 -329.87422 0 453500 -329.87422 -329.87422 0.00038662459 0.00044393328 -0.00050159152 0.001217532 -329.87422 0 453600 -329.87422 -329.87422 3.67251e-05 1.2888038e-05 9.0547795e-05 6.7394656e-06 -329.87422 0 453700 -329.87422 -329.87422 3.4280527e-05 1.1977574e-05 4.9105719e-05 4.175829e-05 -329.87422 0 453749 -329.87422 -329.87422 1.197708e-07 3.6424944e-06 1.653086e-06 -4.936268e-06 -329.87422 0 Loop time of 0.624077 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 = energy tolerance Energy initial, next-to-last, final = -329.873258394 -329.874215573 -329.874215573 Force two-norm initial, final = 0.512948 7.91955e-09 Force max component initial, final = 0.492814 6.12519e-09 Final line search alpha, max atom move = 1 6.12519e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51977 | 0.51977 | 0.51977 | 0.0 | 83.29 Neigh | 0.021993 | 0.021993 | 0.021993 | 0.0 | 3.52 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 3.13 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.06185 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 453749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453749 -329.85663 -329.85663 91.8057 6.1098174 27.400735 241.90655 -329.85663 0 453800 -329.85698 -329.85698 -20.179477 -19.449283 -19.34721 -21.741937 -329.85698 0 453900 -329.85699 -329.85699 0.25901724 0.41843194 0.22315383 0.13546594 -329.85699 0 454000 -329.85699 -329.85699 0.61919244 0.34562014 1.5257973 -0.013840109 -329.85699 0 454100 -329.85699 -329.85699 0.11834069 0.13514176 0.10012337 0.11975693 -329.85699 0 454200 -329.85699 -329.85699 0.016018789 -0.034001618 0.028156339 0.053901645 -329.85699 0 454300 -329.85699 -329.85699 9.0322821e-05 -0.00012880369 0.00040404395 -4.2717992e-06 -329.85699 0 454400 -329.85699 -329.85699 -6.0120417e-05 -2.9570082e-05 -9.2577055e-05 -5.8214115e-05 -329.85699 0 454500 -329.85699 -329.85699 7.4941985e-08 -1.6160809e-06 1.9716191e-06 -1.3071225e-07 -329.85699 0 454544 -329.85699 -329.85699 -5.2940931e-09 -1.1613414e-09 -2.6536659e-09 -1.2067272e-08 -329.85699 0 Loop time of 0.64578 on 1 procs for 795 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 = -329.856633003 -329.856987912 -329.856987912 Force two-norm initial, final = 0.311867 2.44236e-11 Force max component initial, final = 0.30022 1.4976e-11 Final line search alpha, max atom move = 1 1.4976e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54613 | 0.54613 | 0.54613 | 0.0 | 84.57 Neigh | 0.014192 | 0.014192 | 0.014192 | 0.0 | 2.20 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 3.09 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.12 Other | | 0.06453 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454544 -329.85154 -329.85154 31.331575 6.4671674 9.2579694 78.269589 -329.85154 0 454600 -329.85158 -329.85158 -0.14242821 -0.011417057 -0.20483867 -0.21102891 -329.85158 0 454700 -329.85158 -329.85158 -0.11852808 0.083600791 -0.072628484 -0.36655654 -329.85158 0 454800 -329.85158 -329.85158 -0.080229789 -0.13738004 -0.16672171 0.063412387 -329.85158 0 454900 -329.85158 -329.85158 -0.0017812414 0.04516555 -0.065110289 0.014601014 -329.85158 0 455000 -329.85158 -329.85158 -0.0061542918 0.00050121335 -0.0068955978 -0.012068491 -329.85158 0 455100 -329.85158 -329.85158 -5.7463748e-05 -3.1626703e-05 -7.8666821e-05 -6.2097718e-05 -329.85158 0 455200 -329.85158 -329.85158 -3.6800032e-07 -2.2640515e-07 -6.1567279e-07 -2.6192303e-07 -329.85158 0 455300 -329.85158 -329.85158 1.3760725e-09 2.8076335e-08 -9.7738412e-09 -1.4174276e-08 -329.85158 0 455315 -329.85158 -329.85158 -6.0480459e-09 5.7908785e-09 -2.5853133e-08 1.9181167e-09 -329.85158 0 Loop time of 0.631588 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.851535514 -329.851580228 -329.851580228 Force two-norm initial, final = 0.10159 4.15484e-11 Force max component initial, final = 0.0971451 3.2089e-11 Final line search alpha, max atom move = 1 3.2089e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.539 | 0.539 | 0.539 | 0.0 | 85.34 Neigh | 0.0083463 | 0.0083463 | 0.0083463 | 0.0 | 1.32 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 3.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.12 Other | | 0.06409 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455315 -329.85806 -329.85806 -33.934569 -6.2239 -8.5292002 -87.050608 -329.85806 0 455400 -329.85814 -329.85814 0.27793894 1.0624197 0.43257215 -0.66117507 -329.85814 0 455500 -329.85814 -329.85814 0.69659043 1.6664524 -0.43228004 0.85559887 -329.85814 0 455600 -329.85814 -329.85814 0.01228743 -0.011716737 0.35564503 -0.30706601 -329.85814 0 455700 -329.85814 -329.85814 0.0002834554 0.00030715433 0.00085758484 -0.00031437297 -329.85814 0 455800 -329.85814 -329.85814 3.8500385e-07 -3.3667218e-07 -2.5365899e-07 1.7453427e-06 -329.85814 0 455900 -329.85814 -329.85814 4.0715997e-09 8.6483849e-09 5.1016483e-10 3.0562495e-09 -329.85814 0 455906 -329.85814 -329.85814 2.0511921e-09 -3.2874234e-09 1.0188515e-08 -7.4751506e-10 -329.85814 0 Loop time of 0.472145 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 = energy tolerance Energy initial, next-to-last, final = -329.858064407 -329.858138738 -329.858138738 Force two-norm initial, final = 0.114841 1.37863e-11 Force max component initial, final = 0.108047 1.26455e-11 Final line search alpha, max atom move = 1 1.26455e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40252 | 0.40252 | 0.40252 | 0.0 | 85.25 Neigh | 0.0072219 | 0.0072219 | 0.0072219 | 0.0 | 1.53 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 3.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04745 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 455906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455906 -329.87578 -329.87578 -89.981637 -0.88472583 -26.218968 -242.84122 -329.87578 0 456000 -329.8762 -329.8762 5.8904174 10.976466 2.8094153 3.8853713 -329.8762 0 456100 -329.8762 -329.8762 -0.90552378 -1.7642818 0.55609805 -1.5083875 -329.8762 0 456200 -329.87621 -329.87621 -0.38696124 -0.26884794 -0.21910977 -0.67292602 -329.87621 0 456300 -329.87621 -329.87621 -0.31225654 0.17468394 -0.34443042 -0.76702313 -329.87621 0 456400 -329.87621 -329.87621 -0.03290394 0.024516318 -0.049991875 -0.073236262 -329.87621 0 456500 -329.87621 -329.87621 -7.612822e-05 0.00024465906 -0.00042084629 -5.2197434e-05 -329.87621 0 456600 -329.87621 -329.87621 -1.3231346e-05 -1.5386044e-05 -9.1599425e-06 -1.514805e-05 -329.87621 0 456700 -329.87621 -329.87621 2.4110381e-08 -6.937993e-09 3.9199992e-08 4.0069143e-08 -329.87621 0 456780 -329.87621 -329.87621 1.8026686e-08 3.6542358e-08 9.3207338e-09 8.2169659e-09 -329.87621 0 Loop time of 0.720024 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.875777422 -329.876205412 -329.876205412 Force two-norm initial, final = 0.315006 4.99364e-11 Force max component initial, final = 0.301404 4.53506e-11 Final line search alpha, max atom move = 1 4.53506e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61206 | 0.61206 | 0.61206 | 0.0 | 85.01 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 1.69 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 3.04 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.14 Other | | 0.07275 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 456780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456780 -329.90392 -329.90392 -139.48113 19.634498 -44.950692 -393.1272 -329.90392 0 456800 -329.9049 -329.9049 -70.631615 -31.041626 -74.802752 -106.05047 -329.9049 0 456900 -329.90497 -329.90497 2.2747428 1.1873841 9.4786115 -3.8417673 -329.90497 0 457000 -329.90498 -329.90498 -0.20638968 -0.14627583 -0.52781368 0.054920459 -329.90498 0 457100 -329.90498 -329.90498 -0.23093096 -0.52970237 0.13740462 -0.30049514 -329.90498 0 457200 -329.90498 -329.90498 0.016785814 0.045342371 -0.0069742208 0.011989292 -329.90498 0 457300 -329.90498 -329.90498 -0.017134946 -0.058009347 -0.01503082 0.021635329 -329.90498 0 457335 -329.90498 -329.90498 0.0023725887 0.0037739128 0.0025965674 0.00074728597 -329.90498 0 Loop time of 0.48491 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90391635 -329.904975862 -329.904975862 Force two-norm initial, final = 0.50955 7.04938e-06 Force max component initial, final = 0.487892 4.68284e-06 Final line search alpha, max atom move = 1 4.68284e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39418 | 0.39418 | 0.39418 | 0.0 | 81.29 Neigh | 0.027328 | 0.027328 | 0.027328 | 0.0 | 5.64 Comm | 0.015702 | 0.015702 | 0.015702 | 0.0 | 3.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.04698 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457335 -329.94187 -329.94187 -189.01737 31.723741 -63.857476 -534.91837 -329.94187 0 457400 -329.9438 -329.9438 -51.287769 -45.084111 -26.623675 -82.155522 -329.9438 0 457500 -329.94383 -329.94383 -0.10179297 -0.36779939 -0.33940916 0.40182964 -329.94383 0 457600 -329.94383 -329.94383 0.17151603 0.23136729 0.21518085 0.067999943 -329.94383 0 457700 -329.94383 -329.94383 -4.8695481e-05 0.0020750544 -0.0020243262 -0.00019681466 -329.94383 0 457800 -329.94383 -329.94383 -0.00012999717 0.001858662 -0.00022892848 -0.0020197251 -329.94383 0 457900 -329.94383 -329.94383 5.4354379e-06 7.2577854e-06 3.9914e-06 5.0571282e-06 -329.94383 0 457989 -329.94383 -329.94383 -1.0708289e-08 -1.873418e-07 -2.385829e-07 3.9379984e-07 -329.94383 0 Loop time of 0.569734 on 1 procs for 654 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 = -329.94187103 -329.943832329 -329.943832329 Force two-norm initial, final = 0.693105 6.25109e-10 Force max component initial, final = 0.663781 4.887e-10 Final line search alpha, max atom move = 1 4.887e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4686 | 0.4686 | 0.4686 | 0.0 | 82.25 Neigh | 0.0267 | 0.0267 | 0.0267 | 0.0 | 4.69 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.18 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.05551 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457989 -329.98935 -329.98935 -239.47094 32.591206 -81.352964 -669.65107 -329.98935 0 458000 -329.99206 -329.99206 -48.729379 -182.88411 86.486402 -49.790432 -329.99206 0 458100 -329.99244 -329.99244 1.7574576 2.3623178 1.4857731 1.4242818 -329.99244 0 458200 -329.99245 -329.99245 -1.020767 -1.7011693 -1.6214936 0.26036204 -329.99245 0 458300 -329.99245 -329.99245 -0.96792658 -1.3831346 0.34068727 -1.8613324 -329.99245 0 458400 -329.99245 -329.99245 0.16178189 0.18532482 0.1628459 0.13717496 -329.99245 0 458484 -329.99245 -329.99245 0.018303787 0.011706213 0.030172815 0.013032334 -329.99245 0 Loop time of 0.429104 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98935403 -329.992446357 -329.992446357 Force two-norm initial, final = 0.866544 5.29499e-05 Force max component initial, final = 0.830835 3.7428e-05 Final line search alpha, max atom move = 1 3.7428e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34224 | 0.34224 | 0.34224 | 0.0 | 79.76 Neigh | 0.032077 | 0.032077 | 0.032077 | 0.0 | 7.48 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.28 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.04011 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458484 -330.04574 -330.04574 -273.44782 45.400626 -87.671718 -778.07238 -330.04574 0 458500 -330.04964 -330.04964 -61.430943 -32.418013 -10.486113 -141.3887 -330.04964 0 458600 -330.05004 -330.05004 -4.5305925 -4.5518224 -1.156741 -7.883214 -330.05004 0 458700 -330.05004 -330.05004 -0.62840842 -1.529615 -0.12560217 -0.23000807 -330.05004 0 458800 -330.05004 -330.05004 -0.64379799 0.34728141 -1.4134596 -0.86521574 -330.05004 0 458900 -330.05005 -330.05005 0.071634125 0.27720354 -0.043397832 -0.018903336 -330.05005 0 459000 -330.05005 -330.05005 0.018116096 0.012454438 0.0070896698 0.03480418 -330.05005 0 459100 -330.05005 -330.05005 0.0012277319 0.0012298854 0.0022582057 0.00019510452 -330.05005 0 459188 -330.05005 -330.05005 1.5273288e-06 1.9534611e-05 -0.00044034925 0.00042539663 -330.05005 0 Loop time of 0.605687 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045736617 -330.050045093 -330.050045093 Force two-norm initial, final = 1.00607 7.93948e-07 Force max component initial, final = 0.965152 5.46103e-07 Final line search alpha, max atom move = 1 5.46103e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49945 | 0.49945 | 0.49945 | 0.0 | 82.46 Neigh | 0.02725 | 0.02725 | 0.02725 | 0.0 | 4.50 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 3.14 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.05907 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459188 -330.10913 -330.10913 -291.37976 65.021683 -88.784323 -850.37664 -330.10913 0 459200 -330.11377 -330.11377 -78.893562 -97.740907 -66.702001 -72.237778 -330.11377 0 459300 -330.11439 -330.11439 0.96925849 -0.15260692 9.7345421 -6.6741597 -330.11439 0 459400 -330.11441 -330.11441 -0.18636521 -0.72378645 1.224961 -1.0602702 -330.11441 0 459500 -330.11441 -330.11441 -0.014381608 -0.038867311 -0.034543577 0.030266063 -330.11441 0 459600 -330.11441 -330.11441 0.00025320461 0.00071130905 -0.00018462346 0.00023292823 -330.11441 0 459700 -330.11441 -330.11441 -4.154562e-07 5.7935422e-07 9.7882047e-06 -1.1613928e-05 -330.11441 0 459800 -330.11441 -330.11441 1.5318037e-07 3.7429044e-07 3.4079461e-07 -2.5554393e-07 -330.11441 0 459872 -330.11441 -330.11441 5.0487099e-09 4.390073e-09 -4.4366383e-09 1.5192695e-08 -330.11441 0 Loop time of 0.594781 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109129025 -330.114410761 -330.114410761 Force two-norm initial, final = 1.10009 2.10797e-11 Force max component initial, final = 1.05458 1.88445e-11 Final line search alpha, max atom move = 1 1.88445e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48042 | 0.48042 | 0.48042 | 0.0 | 80.77 Neigh | 0.038123 | 0.038123 | 0.038123 | 0.0 | 6.41 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.23 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05617 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 459872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459872 -330.17576 -330.17576 -294.40666 77.178202 -86.55583 -873.84235 -330.17576 0 459900 -330.18126 -330.18126 0.15727896 13.252816 -27.263955 14.482976 -330.18126 0 460000 -330.18162 -330.18162 -15.930764 -24.803786 -10.270022 -12.718485 -330.18162 0 460100 -330.18164 -330.18164 -0.14158095 -0.12992394 0.82909869 -1.1239176 -330.18164 0 460200 -330.18164 -330.18164 0.80064402 1.3690825 0.64994733 0.38290217 -330.18164 0 460300 -330.18164 -330.18164 0.11131227 0.10316081 0.025429969 0.20534603 -330.18164 0 460400 -330.18164 -330.18164 0.051581338 0.087815651 0.025734153 0.041194209 -330.18164 0 460500 -330.18164 -330.18164 0.056001484 0.10532871 0.069688501 -0.0070127622 -330.18164 0 460600 -330.18164 -330.18164 0.12275211 0.156141 0.090688164 0.12142717 -330.18164 0 460700 -330.18164 -330.18164 -0.0011331549 0.0052035126 -0.018747151 0.010144174 -330.18164 0 460800 -330.18164 -330.18164 3.9061764e-06 -3.2824341e-06 5.8808038e-05 -4.3807074e-05 -330.18164 0 460900 -330.18164 -330.18164 3.0050387e-07 8.1072914e-06 -1.7839469e-05 1.0633689e-05 -330.18164 0 461000 -330.18164 -330.18164 7.105525e-09 7.4157908e-08 2.7651609e-08 -8.0492942e-08 -330.18164 0 461080 -330.18164 -330.18164 1.8712451e-08 -5.8541145e-09 2.5171025e-08 3.6820443e-08 -330.18164 0 Loop time of 1.03429 on 1 procs for 1208 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.175760904 -330.181636534 -330.181636534 Force two-norm initial, final = 1.13196 5.78285e-11 Force max component initial, final = 1.08342 4.5661e-11 Final line search alpha, max atom move = 1 4.5661e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85577 | 0.85577 | 0.85577 | 0.0 | 82.74 Neigh | 0.04442 | 0.04442 | 0.04442 | 0.0 | 4.29 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 3.13 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.12 Other | | 0.1002 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461080 -330.2404 -330.2404 -279.76309 76.564152 -79.01138 -836.84205 -330.2404 0 461100 -330.2457 -330.2457 -87.850054 -194.80382 12.576692 -81.32303 -330.2457 0 461200 -330.24615 -330.24615 -1.5331408 0.73773114 -7.4498765 2.1127231 -330.24615 0 461300 -330.24616 -330.24616 -0.47930437 -0.14552834 0.11261929 -1.405004 -330.24616 0 461400 -330.24616 -330.24616 -0.28766503 -0.083135963 -0.2125783 -0.56728082 -330.24616 0 461500 -330.24616 -330.24616 0.15818401 0.03178134 0.25552973 0.18724095 -330.24616 0 461600 -330.24616 -330.24616 0.20083038 0.084964729 0.30550179 0.21202462 -330.24616 0 461700 -330.24616 -330.24616 0.053207362 -0.058074023 0.17095336 0.046742745 -330.24616 0 461800 -330.24616 -330.24616 0.031437151 0.092176093 0.090292746 -0.088157388 -330.24616 0 461900 -330.24616 -330.24616 0.00051949174 0.00038703519 0.000701411 0.00047002903 -330.24616 0 462000 -330.24616 -330.24616 3.0843124e-07 5.9705244e-07 -2.4215331e-08 3.5245662e-07 -330.24616 0 462100 -330.24616 -330.24616 -1.7662129e-07 -1.654868e-07 -2.0994513e-07 -1.5443194e-07 -330.24616 0 462112 -330.24616 -330.24616 -2.6210815e-08 -2.8737394e-08 -1.6478201e-08 -3.3416851e-08 -330.24616 0 Loop time of 0.87073 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.240403538 -330.246163318 -330.246163318 Force two-norm initial, final = 1.08566 5.96331e-11 Force max component initial, final = 1.03729 4.1431e-11 Final line search alpha, max atom move = 1 4.1431e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72393 | 0.72393 | 0.72393 | 0.0 | 83.14 Neigh | 0.033686 | 0.033686 | 0.033686 | 0.0 | 3.87 Comm | 0.027129 | 0.027129 | 0.027129 | 0.0 | 3.12 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.12 Other | | 0.08468 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462112 -330.29623 -330.29623 -244.82921 60.593259 -67.812519 -727.26836 -330.29623 0 462200 -330.30092 -330.30092 -13.399394 15.474231 -26.833659 -28.838755 -330.30092 0 462300 -330.30101 -330.30101 2.1805603 0.20022989 2.7602977 3.5811532 -330.30101 0 462400 -330.30101 -330.30101 0.29376786 0.50522022 -0.30584555 0.68192891 -330.30101 0 462500 -330.30101 -330.30101 0.0072425156 0.00615261 0.0078711453 0.0077037915 -330.30101 0 462600 -330.30101 -330.30101 -0.01167416 -0.0017734011 -0.022628222 -0.010620857 -330.30101 0 462700 -330.30101 -330.30101 -5.2233317e-05 -8.5405601e-05 -6.4031261e-05 -7.2630899e-06 -330.30101 0 462800 -330.30101 -330.30101 -5.7503463e-06 -6.8836103e-06 -4.3929228e-06 -5.9745058e-06 -330.30101 0 462871 -330.30101 -330.30101 1.7981926e-06 2.2700513e-06 1.440242e-06 1.6842844e-06 -330.30101 0 Loop time of 0.682868 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296226598 -330.301012172 -330.301012172 Force two-norm initial, final = 0.944406 3.93465e-09 Force max component initial, final = 0.901266 2.81181e-09 Final line search alpha, max atom move = 1 2.81181e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54157 | 0.54157 | 0.54157 | 0.0 | 79.31 Neigh | 0.054171 | 0.054171 | 0.054171 | 0.0 | 7.93 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 3.29 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.11 Other | | 0.06375 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 127 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462871 -330.33557 -330.33557 -181.07874 36.414269 -51.047814 -528.60268 -330.33557 0 462900 -330.33831 -330.33831 -4.7697363 35.416549 17.942706 -67.668464 -330.33831 0 463000 -330.33846 -330.33846 -1.288831 -5.486635 5.5336315 -3.9134895 -330.33846 0 463100 -330.33846 -330.33846 -1.2012043 -1.2050209 -0.33331125 -2.0652807 -330.33846 0 463200 -330.33846 -330.33846 0.423965 0.88856107 1.0414836 -0.6581497 -330.33846 0 463300 -330.33846 -330.33846 -0.13458323 0.011301784 -0.23710984 -0.17794164 -330.33846 0 463400 -330.33846 -330.33846 0.017099512 0.026631832 0.011594437 0.013072268 -330.33846 0 463500 -330.33846 -330.33846 0.001935082 0.004196249 -0.00120835 0.002817347 -330.33846 0 463600 -330.33846 -330.33846 4.5889392e-08 9.4271997e-07 -9.5975804e-07 1.5470625e-07 -330.33846 0 463700 -330.33846 -330.33846 1.7431492e-08 1.5990095e-08 1.1367783e-09 3.5167604e-08 -330.33846 0 463757 -330.33846 -330.33846 1.7019396e-09 4.9203617e-09 1.4086275e-09 -1.2231703e-09 -330.33846 0 Loop time of 0.775511 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335572923 -330.338458665 -330.338458665 Force two-norm initial, final = 0.687458 1.23693e-11 Force max component initial, final = 0.654934 6.09397e-12 Final line search alpha, max atom move = 1 6.09397e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6473 | 0.6473 | 0.6473 | 0.0 | 83.47 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 3.19 Comm | 0.024423 | 0.024423 | 0.024423 | 0.0 | 3.15 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.13 Other | | 0.07787 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 463757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463757 -330.35162 -330.35162 -70.922072 19.638886 -26.145275 -206.25983 -330.35162 0 463800 -330.35223 -330.35223 6.6421465 -5.314829 -10.755653 35.996921 -330.35223 0 463900 -330.35226 -330.35226 -4.0272989 -3.7965294 0.020240293 -8.3056076 -330.35226 0 464000 -330.35227 -330.35227 -0.12542913 0.02114733 -0.20363976 -0.19379494 -330.35227 0 464100 -330.35227 -330.35227 1.0236766 2.4335569 1.3015846 -0.66411169 -330.35227 0 464200 -330.35227 -330.35227 -0.043712215 0.045371183 -0.18452971 0.0080218762 -330.35227 0 464300 -330.35227 -330.35227 -0.11589161 -0.16139528 -0.05083704 -0.13544252 -330.35227 0 464400 -330.35227 -330.35227 -0.010663469 -0.03837015 0.0084301083 -0.0020503652 -330.35227 0 464500 -330.35227 -330.35227 -0.047146403 -0.14366074 -0.02614334 0.028364871 -330.35227 0 464600 -330.35227 -330.35227 0.0041737606 0.0063252202 0.0059932576 0.00020280402 -330.35227 0 464700 -330.35227 -330.35227 -0.002626896 0.0078890822 -0.00046642346 -0.015303347 -330.35227 0 464798 -330.35227 -330.35227 0.00043923671 1.2649771e-05 -0.00095122056 0.0022562809 -330.35227 0 Loop time of 0.875642 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351622856 -330.352272189 -330.352272189 Force two-norm initial, final = 0.273398 3.18884e-06 Force max component initial, final = 0.255514 2.79528e-06 Final line search alpha, max atom move = 1 2.79528e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73019 | 0.73019 | 0.73019 | 0.0 | 83.39 Neigh | 0.030761 | 0.030761 | 0.030761 | 0.0 | 3.51 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.12 Other | | 0.08588 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464798 -330.33966 -330.33966 120.84699 40.34353 15.136711 307.06072 -330.33966 0 464800 -330.33972 -330.33972 0.92876941 19.777756 22.633082 -39.62453 -330.33972 0 464900 -330.34059 -330.34059 1.334226 2.5786098 2.8301017 -1.4060334 -330.34059 0 465000 -330.34059 -330.34059 2.3981447 0.036507891 5.3984389 1.7594874 -330.34059 0 465100 -330.34059 -330.34059 0.93822564 1.6580506 -0.18494249 1.3415688 -330.34059 0 465200 -330.34059 -330.34059 -0.3469762 -0.49976514 -0.625613 0.084449532 -330.34059 0 465300 -330.34059 -330.34059 -0.053259901 -0.066549274 -0.12368294 0.030452517 -330.34059 0 465327 -330.34059 -330.34059 0.048478656 0.039259164 0.0052099236 0.10096688 -330.34059 0 Loop time of 0.464496 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 = -330.339659527 -330.340593797 -330.340593797 Force two-norm initial, final = 0.402395 0.000134621 Force max component initial, final = 0.380358 0.000125059 Final line search alpha, max atom move = 1 0.000125059 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38395 | 0.38395 | 0.38395 | 0.0 | 82.66 Neigh | 0.020041 | 0.020041 | 0.020041 | 0.0 | 4.31 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.16 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.04516 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 465327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465327 -330.30158 -330.30158 259.3222 22.325103 48.889139 706.75236 -330.30158 0 465400 -330.30527 -330.30527 -15.261517 -1.555817 -9.1006477 -35.128086 -330.30527 0 465500 -330.30532 -330.30532 0.96924659 2.0916859 -0.46893082 1.2849847 -330.30532 0 465600 -330.30532 -330.30532 0.39794433 0.15531311 0.41174188 0.62677799 -330.30532 0 465700 -330.30532 -330.30532 0.031771055 0.031781611 0.033637452 0.029894103 -330.30532 0 465800 -330.30532 -330.30532 -0.0118027 0.01752294 -0.0091524712 -0.043778568 -330.30532 0 465900 -330.30532 -330.30532 -0.0020883048 0.0026477277 -0.00050220684 -0.0084104352 -330.30532 0 466000 -330.30532 -330.30532 -0.0054389063 -0.0054718287 -0.0070713119 -0.0037735782 -330.30532 0 466026 -330.30532 -330.30532 -0.0075290884 -0.012938918 -0.016542105 0.0068937576 -330.30532 0 Loop time of 0.585703 on 1 procs for 699 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 = -330.301582553 -330.305323078 -330.305323078 Force two-norm initial, final = 0.913567 2.83934e-05 Force max component initial, final = 0.875542 2.04964e-05 Final line search alpha, max atom move = 1 2.04964e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47751 | 0.47751 | 0.47751 | 0.0 | 81.53 Neigh | 0.033771 | 0.033771 | 0.033771 | 0.0 | 5.77 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 3.20 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.12 Other | | 0.05488 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 466026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466026 -330.24654 -330.24654 313.77965 -28.345727 67.222553 902.46213 -330.24654 0 466100 -330.25222 -330.25222 12.888022 21.282694 28.742003 -11.360631 -330.25222 0 466200 -330.25231 -330.25231 0.77040356 1.4375644 0.12311423 0.75053209 -330.25231 0 466300 -330.25232 -330.25232 -0.15805212 0.76345784 -1.3111964 0.073582166 -330.25232 0 466400 -330.25232 -330.25232 -0.78445518 -1.1064013 -1.2094996 -0.037464706 -330.25232 0 466500 -330.25232 -330.25232 0.022047465 0.095979633 -0.051791348 0.021954111 -330.25232 0 466588 -330.25232 -330.25232 0.0014864095 0.0092680653 -0.0040522917 -0.00075654508 -330.25232 0 Loop time of 0.510098 on 1 procs for 562 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 = -330.246536248 -330.252318921 -330.252318921 Force two-norm initial, final = 1.16701 1.3438e-05 Force max component initial, final = 1.11819 1.14889e-05 Final line search alpha, max atom move = 1 1.14889e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41035 | 0.41035 | 0.41035 | 0.0 | 80.44 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 6.50 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 3.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04924 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466588 -330.18215 -330.18215 332.71483 -69.465356 79.607182 988.00266 -330.18215 0 466600 -330.18803 -330.18803 -77.769789 -45.258416 -66.385858 -121.66509 -330.18803 0 466700 -330.18876 -330.18876 -3.6512495 0.078786347 -0.19752589 -10.835009 -330.18876 0 466800 -330.18877 -330.18877 -0.1776499 -0.10437756 -0.21698952 -0.21158263 -330.18877 0 466900 -330.18877 -330.18877 0.38358749 0.27780218 0.54755251 0.32540779 -330.18877 0 467000 -330.18877 -330.18877 -0.010269747 -0.010894717 -0.0077855979 -0.012128927 -330.18877 0 467100 -330.18877 -330.18877 -0.0019743637 -0.0045498951 -0.0060267379 0.0046535421 -330.18877 0 467200 -330.18877 -330.18877 -1.9638853e-05 2.4001573e-05 -7.8676489e-05 -4.2416443e-06 -330.18877 0 467300 -330.18877 -330.18877 2.4837684e-07 2.7673408e-06 -2.4790628e-06 4.5685254e-07 -330.18877 0 467389 -330.18877 -330.18877 9.8264216e-09 3.7047781e-08 4.9645058e-09 -1.2533022e-08 -330.18877 0 Loop time of 0.684997 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182146161 -330.188766513 -330.188766513 Force two-norm initial, final = 1.28024 8.47274e-11 Force max component initial, final = 1.22444 4.59363e-11 Final line search alpha, max atom move = 1 4.59363e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56884 | 0.56884 | 0.56884 | 0.0 | 83.04 Neigh | 0.026022 | 0.026022 | 0.026022 | 0.0 | 3.80 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 3.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.12 Other | | 0.06783 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467389 -330.11463 -330.11463 330.92257 -90.115741 87.634454 995.24901 -330.11463 0 467400 -330.1204 -330.1204 -46.685819 -9.4666793 -146.95571 16.364933 -330.1204 0 467500 -330.12116 -330.12116 -3.7732847 -7.7856593 -2.9103389 -0.6238559 -330.12116 0 467600 -330.12117 -330.12117 -0.89760364 -1.1432375 -0.33080909 -1.2187644 -330.12117 0 467700 -330.12117 -330.12117 0.5058526 0.79040132 0.52855901 0.19859747 -330.12117 0 467800 -330.12117 -330.12117 0.0073522532 -0.16156297 -0.16549559 0.34911532 -330.12117 0 467900 -330.12117 -330.12117 0.0083243292 0.010335687 0.0025144991 0.012122802 -330.12117 0 468000 -330.12117 -330.12117 -0.013834264 -0.0342426 -0.020519345 0.013259152 -330.12117 0 468097 -330.12117 -330.12117 0.00017456765 -0.0058259276 -0.00024083256 0.0065904631 -330.12117 0 Loop time of 0.619632 on 1 procs for 708 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 = -330.114632714 -330.121169452 -330.121169452 Force two-norm initial, final = 1.29142 1.43074e-05 Force max component initial, final = 1.23369 8.16769e-06 Final line search alpha, max atom move = 1 8.16769e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50927 | 0.50927 | 0.50927 | 0.0 | 82.19 Neigh | 0.028618 | 0.028618 | 0.028618 | 0.0 | 4.62 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 3.15 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.06131 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 468097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468097 -330.04902 -330.04902 319.60924 -88.175973 91.256265 955.74743 -330.04902 0 468100 -330.05016 -330.05016 581.42762 492.84897 285.19115 966.24276 -330.05016 0 468200 -330.05484 -330.05484 14.237577 -6.8167055 24.437071 25.092364 -330.05484 0 468300 -330.05486 -330.05486 1.5424202 -0.20028035 5.4105091 -0.58296818 -330.05486 0 468400 -330.05486 -330.05486 0.80398072 2.0737133 0.25416479 0.084064061 -330.05486 0 468500 -330.05486 -330.05486 0.14666327 0.46103732 0.012507533 -0.033555049 -330.05486 0 468600 -330.05486 -330.05486 0.41276957 0.25869972 0.68595206 0.29365694 -330.05486 0 468700 -330.05486 -330.05486 0.010965388 0.019005446 0.01148364 0.0024070777 -330.05486 0 468800 -330.05486 -330.05486 0.019591123 0.047785638 0.026492698 -0.015504967 -330.05486 0 468900 -330.05486 -330.05486 0.0041633028 0.012220446 0.020031922 -0.01976246 -330.05486 0 468906 -330.05486 -330.05486 0.0022435476 0.0028097117 0.0017032642 0.002217667 -330.05486 0 Loop time of 0.71404 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.049023243 -330.05485913 -330.05485913 Force two-norm initial, final = 1.24016 5.53127e-06 Force max component initial, final = 1.18501 3.48525e-06 Final line search alpha, max atom move = 1 3.48525e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57904 | 0.57904 | 0.57904 | 0.0 | 81.09 Neigh | 0.042221 | 0.042221 | 0.042221 | 0.0 | 5.91 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 3.25 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.06858 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468906 -329.98911 -329.98911 300.31944 -69.324359 92.073277 878.20941 -329.98911 0 469000 -329.99391 -329.99391 -10.449641 -7.5471387 -14.172448 -9.629336 -329.99391 0 469100 -329.99394 -329.99394 0.038818079 -0.59433308 0.49392531 0.21686201 -329.99394 0 469200 -329.99394 -329.99394 -0.09159862 -0.0984923 -0.099220666 -0.077082894 -329.99394 0 469300 -329.99394 -329.99394 0.00024720092 -0.002036261 0.010892834 -0.0081149698 -329.99394 0 469400 -329.99394 -329.99394 -3.6999226e-05 -5.613299e-05 -6.5338313e-05 1.0473624e-05 -329.99394 0 469500 -329.99394 -329.99394 -4.7002303e-06 -4.0477398e-06 -5.4128027e-06 -4.6401484e-06 -329.99394 0 469600 -329.99394 -329.99394 3.1605422e-07 3.7091299e-07 2.556106e-07 3.2163906e-07 -329.99394 0 469700 -329.99394 -329.99394 2.7078494e-09 -2.4182243e-08 2.9650374e-08 2.6554173e-09 -329.99394 0 469717 -329.99394 -329.99394 -2.6747277e-09 -3.680599e-09 -1.1207877e-09 -3.2227964e-09 -329.99394 0 Loop time of 0.712514 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989112962 -329.993940014 -329.993940014 Force two-norm initial, final = 1.13834 7.5016e-12 Force max component initial, final = 1.08912 4.56635e-12 Final line search alpha, max atom move = 1 4.56635e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58426 | 0.58426 | 0.58426 | 0.0 | 82.00 Neigh | 0.034431 | 0.034431 | 0.034431 | 0.0 | 4.83 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 3.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.07005 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469717 -329.93758 -329.93758 264.19556 -54.802626 83.354759 764.03454 -329.93758 0 469800 -329.94114 -329.94114 1.1992689 -13.491007 13.395525 3.693289 -329.94114 0 469900 -329.94116 -329.94116 0.21880698 -0.1210514 0.33253313 0.44493922 -329.94116 0 470000 -329.94116 -329.94116 0.33256769 -0.28441917 0.88652293 0.39559932 -329.94116 0 470100 -329.94116 -329.94116 -0.020273842 0.025588116 -0.037215217 -0.049194426 -329.94116 0 470200 -329.94117 -329.94117 0.0037600856 0.010123826 0.018494132 -0.017337702 -329.94117 0 470241 -329.94117 -329.94117 -0.016647538 -0.059200625 -0.011951357 0.021209369 -329.94117 0 Loop time of 0.444908 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.937575517 -329.941165017 -329.941165017 Force two-norm initial, final = 0.989579 8.07854e-05 Force max component initial, final = 0.947746 7.34601e-05 Final line search alpha, max atom move = 1 7.34601e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36334 | 0.36334 | 0.36334 | 0.0 | 81.67 Neigh | 0.023398 | 0.023398 | 0.023398 | 0.0 | 5.26 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 3.25 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.11 Other | | 0.04313 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470241 -329.89547 -329.89547 219.23618 -43.775298 71.559476 629.92438 -329.89547 0 470300 -329.8978 -329.8978 7.8192142 7.3967288 7.9211118 8.1398018 -329.8978 0 470400 -329.89784 -329.89784 1.2306832 -0.2226259 1.9263683 1.9883072 -329.89784 0 470500 -329.89784 -329.89784 0.21525412 -0.23426973 -0.20025527 1.0802874 -329.89784 0 470600 -329.89784 -329.89784 0.16682098 -0.066573241 0.22849165 0.33854452 -329.89784 0 470700 -329.89784 -329.89784 -0.0078753067 0.0042310494 -0.029316822 0.0014598528 -329.89784 0 470800 -329.89784 -329.89784 -0.0038627699 -0.049172139 0.01677656 0.02080727 -329.89784 0 470857 -329.89784 -329.89784 -0.01038817 -0.0077737562 -0.012045933 -0.01134482 -329.89784 0 Loop time of 0.543083 on 1 procs for 616 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 = -329.895474574 -329.897843515 -329.897843515 Force two-norm initial, final = 0.815295 2.32255e-05 Force max component initial, final = 0.781554 1.49479e-05 Final line search alpha, max atom move = 1 1.49479e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44451 | 0.44451 | 0.44451 | 0.0 | 81.85 Neigh | 0.026712 | 0.026712 | 0.026712 | 0.0 | 4.92 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 3.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.05361 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 470857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470857 -329.86323 -329.86323 166.56367 -29.11358 52.259967 476.54462 -329.86323 0 470900 -329.86454 -329.86454 -2.9932507 -4.8605889 -4.9615996 0.84243649 -329.86454 0 471000 -329.86459 -329.86459 -0.17011644 -0.054629896 0.52685962 -0.98257903 -329.86459 0 471100 -329.86459 -329.86459 1.2089108 2.0975839 0.33879734 1.1903512 -329.86459 0 471200 -329.86459 -329.86459 -0.18720912 -0.39675047 -0.13617619 -0.028700702 -329.86459 0 471300 -329.86459 -329.86459 0.038266354 0.01939959 0.049728113 0.04567136 -329.86459 0 471400 -329.86459 -329.86459 0.00016334706 8.1560589e-05 0.0001795641 0.00022891651 -329.86459 0 471466 -329.86459 -329.86459 2.6574522e-05 3.1192545e-05 2.1575918e-05 2.6955102e-05 -329.86459 0 Loop time of 0.502993 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.86323041 -329.864588202 -329.864588202 Force two-norm initial, final = 0.615798 6.49204e-08 Force max component initial, final = 0.591358 3.87156e-08 Final line search alpha, max atom move = 1 3.87156e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41702 | 0.41702 | 0.41702 | 0.0 | 82.91 Neigh | 0.020815 | 0.020815 | 0.020815 | 0.0 | 4.14 Comm | 0.015725 | 0.015725 | 0.015725 | 0.0 | 3.13 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.13 Other | | 0.04866 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 471466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471466 -329.84145 -329.84145 116.72907 -3.2170309 33.925526 319.4787 -329.84145 0 471500 -329.84204 -329.84204 -0.79902828 -3.0418679 0.53171049 0.11307262 -329.84204 0 471600 -329.84207 -329.84207 -1.0011312 -0.70741165 -1.0394358 -1.256546 -329.84207 0 471700 -329.84207 -329.84207 0.60352975 0.74152124 0.37579837 0.69326965 -329.84207 0 471800 -329.84207 -329.84207 0.00087370149 0.0013129517 -0.0013938327 0.0027019855 -329.84207 0 471900 -329.84207 -329.84207 -0.00048527188 -0.00038254533 -0.0001700736 -0.00090319673 -329.84207 0 471971 -329.84207 -329.84207 2.0966226e-06 -3.0011453e-05 1.1433499e-05 2.4867821e-05 -329.84207 0 Loop time of 0.413074 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.841451299 -329.842067738 -329.842067738 Force two-norm initial, final = 0.411658 6.25306e-08 Force max component initial, final = 0.396507 3.72521e-08 Final line search alpha, max atom move = 1 3.72521e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34394 | 0.34394 | 0.34394 | 0.0 | 83.26 Neigh | 0.014979 | 0.014979 | 0.014979 | 0.0 | 3.63 Comm | 0.013089 | 0.013089 | 0.013089 | 0.0 | 3.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.13 Other | | 0.04043 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471971 -329.83091 -329.83091 61.667418 10.161671 16.855427 157.98516 -329.83091 0 472000 -329.83105 -329.83105 3.4678154 -11.176622 12.961756 8.6183117 -329.83105 0 472100 -329.83106 -329.83106 0.66906554 0.39592451 0.36872008 1.242552 -329.83106 0 472200 -329.83106 -329.83106 0.55547737 -0.22318606 0.77482844 1.1147897 -329.83106 0 472300 -329.83106 -329.83106 0.26440074 0.38899199 -0.10990621 0.51411645 -329.83106 0 472400 -329.83106 -329.83106 0.32590663 0.080769252 0.82596025 0.07099039 -329.83106 0 472500 -329.83106 -329.83106 0.0994286 0.35876998 0.020818378 -0.081302561 -329.83106 0 472523 -329.83106 -329.83106 -0.0068536594 -0.014653935 0.0002704454 -0.0061774889 -329.83106 0 Loop time of 0.431135 on 1 procs for 552 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.830907914 -329.831062642 -329.831062642 Force two-norm initial, final = 0.203862 2.46974e-05 Force max component initial, final = 0.196097 1.819e-05 Final line search alpha, max atom move = 1 1.819e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36772 | 0.36772 | 0.36772 | 0.0 | 85.29 Neigh | 0.0070813 | 0.0070813 | 0.0070813 | 0.0 | 1.64 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.06 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.11 Other | | 0.04255 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 472523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472523 -329.83198 -329.83198 -3.598796 -0.82541804 -0.062175614 -9.9087944 -329.83198 0 472600 -329.832 -329.832 -0.28237911 -0.27051301 -0.031752968 -0.54487134 -329.832 0 472700 -329.832 -329.832 -1.1504566 -1.5947524 -0.41073273 -1.4458846 -329.832 0 472800 -329.832 -329.832 -0.33083948 -0.22967311 -0.60974736 -0.15309796 -329.832 0 472900 -329.832 -329.832 -0.053935692 -0.122107 -0.08838178 0.048681705 -329.832 0 473000 -329.832 -329.832 0.053954569 -0.15673029 0.1809906 0.13760339 -329.832 0 473100 -329.832 -329.832 -0.10893988 -0.21431979 -0.038837271 -0.073662584 -329.832 0 473200 -329.832 -329.832 0.031189168 0.0031800134 0.091976956 -0.0015894667 -329.832 0 473236 -329.832 -329.832 -0.0036766288 -0.02932277 0.031454611 -0.013161727 -329.832 0 Loop time of 0.597134 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.831979915 -329.831996544 -329.831996544 Force two-norm initial, final = 0.0211796 5.88563e-05 Force max component initial, final = 0.0122999 3.90448e-05 Final line search alpha, max atom move = 1 3.90448e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51157 | 0.51157 | 0.51157 | 0.0 | 85.67 Neigh | 0.0048811 | 0.0048811 | 0.0048811 | 0.0 | 0.82 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 3.05 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.12 Other | | 0.06159 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 473236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473236 -329.84447 -329.84447 -65.563395 -7.429163 -16.85962 -172.4014 -329.84447 0 473300 -329.84469 -329.84469 0.55506321 3.1573603 0.83068467 -2.3228553 -329.84469 0 473400 -329.84469 -329.84469 -0.28394186 -0.24190611 -0.58442643 -0.025493037 -329.84469 0 473500 -329.84469 -329.84469 -0.2969678 -0.3776881 -0.57020533 0.056990041 -329.84469 0 473600 -329.84469 -329.84469 0.043371539 0.0054309617 0.098777982 0.025905672 -329.84469 0 473700 -329.84469 -329.84469 0.024644273 0.031359272 0.01865433 0.023919216 -329.84469 0 473800 -329.84469 -329.84469 0.0012035651 0.00092798193 0.0021126937 0.00057001957 -329.84469 0 473900 -329.84469 -329.84469 -1.148251e-05 0.00040054712 -0.00017054941 -0.00026444524 -329.84469 0 474000 -329.84469 -329.84469 -6.0760912e-08 -2.7515706e-06 4.0354501e-06 -1.4661623e-06 -329.84469 0 474100 -329.84469 -329.84469 4.7525358e-10 1.1031929e-08 -1.3226755e-08 3.6205868e-09 -329.84469 0 474155 -329.84469 -329.84469 1.4307729e-09 5.7523259e-09 3.1293528e-09 -4.5893599e-09 -329.84469 0 Loop time of 0.804306 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.844471567 -329.84469452 -329.84469452 Force two-norm initial, final = 0.224033 1.32547e-11 Force max component initial, final = 0.214003 7.13997e-12 Final line search alpha, max atom move = 1 7.13997e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68014 | 0.68014 | 0.68014 | 0.0 | 84.56 Neigh | 0.014763 | 0.014763 | 0.014763 | 0.0 | 1.84 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.12 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.13 Other | | 0.0831 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474155 -329.86774 -329.86774 -116.51455 9.6317127 -33.426744 -325.74863 -329.86774 0 474200 -329.86844 -329.86844 12.890778 2.2927902 15.858789 20.520754 -329.86844 0 474300 -329.86846 -329.86846 -2.2435231 -10.346019 2.1216874 1.4937624 -329.86846 0 474400 -329.86847 -329.86847 -0.14361285 -0.2551982 -0.12162962 -0.054010719 -329.86847 0 474500 -329.86847 -329.86847 0.047970606 -0.45989389 0.0083971787 0.59540853 -329.86847 0 474580 -329.86847 -329.86847 0.0014458058 -0.0015547241 0.00097067954 0.0049214619 -329.86847 0 Loop time of 0.35908 on 1 procs for 425 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 = -329.867738765 -329.868465663 -329.868465663 Force two-norm initial, final = 0.421594 9.70527e-06 Force max component initial, final = 0.404329 6.10882e-06 Final line search alpha, max atom move = 1 6.10882e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28594 | 0.28594 | 0.28594 | 0.0 | 79.63 Neigh | 0.026995 | 0.026995 | 0.026995 | 0.0 | 7.52 Comm | 0.011838 | 0.011838 | 0.011838 | 0.0 | 3.30 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.11 Other | | 0.03383 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474580 -329.90104 -329.90104 -163.98433 29.335265 -50.58726 -470.701 -329.90104 0 474600 -329.90242 -329.90242 -13.010306 -13.864828 -19.188741 -5.9773487 -329.90242 0 474700 -329.90254 -329.90254 0.37127432 3.5078373 -2.3017114 -0.092302925 -329.90254 0 474800 -329.90254 -329.90254 -0.25294432 -0.052065324 0.16102208 -0.86778971 -329.90254 0 474900 -329.90254 -329.90254 -0.075677433 0.02141659 -0.14557436 -0.10287452 -329.90254 0 475000 -329.90254 -329.90254 0.0010904902 -0.014456005 -0.016742829 0.034470305 -329.90254 0 475100 -329.90254 -329.90254 0.0075127366 0.0077061901 0.009216778 0.0056152418 -329.90254 0 475200 -329.90254 -329.90254 -7.5075798e-06 0.00031339532 -0.00020550473 -0.00013041333 -329.90254 0 475300 -329.90254 -329.90254 -1.7208396e-07 -3.7903686e-07 -2.2944191e-07 9.2226906e-08 -329.90254 0 475400 -329.90254 -329.90254 -7.4468129e-09 1.0215282e-08 -4.500783e-08 1.2452109e-08 -329.90254 0 475435 -329.90254 -329.90254 -1.5056022e-09 6.3853182e-10 -2.4027167e-09 -2.7526219e-09 -329.90254 0 Loop time of 0.676768 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901037706 -329.902539854 -329.902539854 Force two-norm initial, final = 0.609403 8.17873e-12 Force max component initial, final = 0.584186 3.41646e-12 Final line search alpha, max atom move = 1 3.41646e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56926 | 0.56926 | 0.56926 | 0.0 | 84.11 Neigh | 0.017668 | 0.017668 | 0.017668 | 0.0 | 2.61 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 3.15 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.0675 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 475435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475435 -329.944 -329.944 -214.64796 33.827945 -67.524465 -610.24737 -329.944 0 475500 -329.94652 -329.94652 -2.4506214 -1.8019766 -6.5230708 0.97318318 -329.94652 0 475600 -329.94654 -329.94654 -0.14079846 0.17762217 0.14632727 -0.74634482 -329.94654 0 475700 -329.94654 -329.94654 0.43691325 0.34509434 0.3473609 0.61828451 -329.94654 0 475794 -329.94654 -329.94654 -0.0022524155 -0.033693202 0.01863033 0.008305626 -329.94654 0 Loop time of 0.325107 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943998141 -329.946540706 -329.946540706 Force two-norm initial, final = 0.789235 4.95402e-05 Force max component initial, final = 0.757266 4.17987e-05 Final line search alpha, max atom move = 1 4.17987e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25726 | 0.25726 | 0.25726 | 0.0 | 79.13 Neigh | 0.024733 | 0.024733 | 0.024733 | 0.0 | 7.61 Comm | 0.010878 | 0.010878 | 0.010878 | 0.0 | 3.35 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.12 Other | | 0.0318 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 475794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475794 -329.99642 -329.99642 -262.00833 33.605633 -81.087211 -738.5434 -329.99642 0 475800 -329.99932 -329.99932 63.958481 39.569037 141.94039 10.366015 -329.99932 0 475900 -330.00014 -330.00014 2.2558615 -16.078795 5.7727314 17.073648 -330.00014 0 476000 -330.00019 -330.00019 1.0251275 0.86015961 1.1120279 1.103195 -330.00019 0 476100 -330.00019 -330.00019 -0.77239929 -0.080218653 -1.2159361 -1.0210431 -330.00019 0 476200 -330.00019 -330.00019 0.84585043 1.041851 0.68591321 0.80978703 -330.00019 0 476300 -330.00019 -330.00019 0.01583214 0.011815466 0.01967067 0.016010283 -330.00019 0 476400 -330.00019 -330.00019 -0.00031513594 0.00053837944 0.00019843586 -0.0016822231 -330.00019 0 476484 -330.00019 -330.00019 5.1728856e-05 -5.6868456e-05 0.00036296514 -0.00015091011 -330.00019 0 Loop time of 0.619944 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996420976 -330.00018753 -330.00018753 Force two-norm initial, final = 0.953892 5.32404e-07 Force max component initial, final = 0.916299 4.50226e-07 Final line search alpha, max atom move = 1 4.50226e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48756 | 0.48756 | 0.48756 | 0.0 | 78.65 Neigh | 0.051419 | 0.051419 | 0.051419 | 0.0 | 8.29 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 3.38 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.11 Other | | 0.05922 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476484 -330.05738 -330.05738 -287.83401 50.674508 -81.812689 -832.36386 -330.05738 0 476500 -330.06188 -330.06188 -20.852425 68.682908 -124.23387 -7.006316 -330.06188 0 476600 -330.06234 -330.06234 3.7186531 9.4066458 -0.94102521 2.6903388 -330.06234 0 476700 -330.06235 -330.06235 0.62881115 1.0385297 -0.081841457 0.92974518 -330.06235 0 476800 -330.06235 -330.06235 -0.5158402 -1.4558248 -0.0011518583 -0.090543958 -330.06235 0 476900 -330.06235 -330.06235 -0.18249261 -0.3737738 -0.21823432 0.044530303 -330.06235 0 477000 -330.06235 -330.06235 -0.089673918 -0.082847525 0.036598756 -0.22277298 -330.06235 0 477074 -330.06235 -330.06235 -0.008287666 -0.018614109 -0.0025409014 -0.0037079877 -330.06235 0 Loop time of 0.523661 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057379895 -330.06234913 -330.06234913 Force two-norm initial, final = 1.07475 2.65964e-05 Force max component initial, final = 1.03246 2.30791e-05 Final line search alpha, max atom move = 1 2.30791e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41997 | 0.41997 | 0.41997 | 0.0 | 80.20 Neigh | 0.033772 | 0.033772 | 0.033772 | 0.0 | 6.45 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 3.43 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.0512 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 477074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477074 -330.12437 -330.12437 -299.741 67.565125 -80.776674 -886.01144 -330.12437 0 477100 -330.12985 -330.12985 106.743 1.8386933 173.12855 145.26176 -330.12985 0 477200 -330.13016 -330.13016 1.8225361 0.83815685 1.7723601 2.8570913 -330.13016 0 477300 -330.13018 -330.13018 -0.83709125 -3.072093 1.2325826 -0.6717634 -330.13018 0 477400 -330.13018 -330.13018 -0.12105864 -0.33110934 0.031667115 -0.063733691 -330.13018 0 477500 -330.13018 -330.13018 0.12622325 0.012430751 0.11041834 0.25582066 -330.13018 0 477600 -330.13018 -330.13018 0.09671678 0.089710891 0.11153422 0.088905226 -330.13018 0 477700 -330.13018 -330.13018 0.10167858 0.1105879 0.095927708 0.09852014 -330.13018 0 477800 -330.13018 -330.13018 0.0013540491 -0.0096440168 0.0096365387 0.0040696255 -330.13018 0 477900 -330.13018 -330.13018 0.000380674 0.00062709672 3.7792036e-05 0.00047713324 -330.13018 0 478000 -330.13018 -330.13018 3.3238081e-08 9.2875604e-08 -2.2339166e-07 2.302303e-07 -330.13018 0 478100 -330.13018 -330.13018 -2.9452766e-08 -2.9301403e-07 -2.3793172e-08 2.2844891e-07 -330.13018 0 478200 -330.13018 -330.13018 1.1841609e-08 1.0962616e-08 7.5064427e-09 1.7055769e-08 -330.13018 0 478300 -330.13018 -330.13018 5.8847258e-09 7.0052194e-09 9.2396954e-10 9.7249886e-09 -330.13018 0 478330 -330.13018 -330.13018 1.0350706e-09 8.1001775e-10 1.4721594e-09 8.2303478e-10 -330.13018 0 Loop time of 1.00711 on 1 procs for 1256 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.124365184 -330.130179583 -330.130179583 Force two-norm initial, final = 1.14502 2.92439e-12 Force max component initial, final = 1.09873 1.82518e-12 Final line search alpha, max atom move = 1 1.82518e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83508 | 0.83508 | 0.83508 | 0.0 | 82.92 Neigh | 0.040288 | 0.040288 | 0.040288 | 0.0 | 4.00 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 3.19 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.12 Other | | 0.09811 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478330 -330.19295 -330.19295 -294.16497 76.097069 -74.031767 -884.56021 -330.19295 0 478400 -330.19907 -330.19907 4.8804766 2.7664346 5.4621741 6.4128211 -330.19907 0 478500 -330.19914 -330.19914 -1.016435 4.9287598 -4.7104507 -3.2676142 -330.19914 0 478600 -330.19914 -330.19914 1.4040382 1.1803016 1.9552867 1.0765262 -330.19914 0 478700 -330.19914 -330.19914 -0.013114113 -0.022792533 -0.023414226 0.0068644199 -330.19914 0 478800 -330.19914 -330.19914 0.00029782276 -0.0020774458 0.00095968707 0.002011227 -330.19914 0 478900 -330.19914 -330.19914 0.0040070522 0.0037248334 0.0041402122 0.0041561111 -330.19914 0 479000 -330.19914 -330.19914 3.2582056e-05 3.7511273e-05 4.5192859e-05 1.5042036e-05 -330.19914 0 479100 -330.19914 -330.19914 4.27973e-09 2.1901953e-07 1.0213854e-07 -3.0831887e-07 -330.19914 0 479127 -330.19914 -330.19914 1.3368767e-08 2.5302373e-08 -8.8182751e-09 2.3622203e-08 -330.19914 0 Loop time of 0.662933 on 1 procs for 797 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.192950898 -330.199143416 -330.199143416 Force two-norm initial, final = 1.14499 1.29581e-10 Force max component initial, final = 1.09665 3.13531e-11 Final line search alpha, max atom move = 1 3.13531e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5495 | 0.5495 | 0.5495 | 0.0 | 82.89 Neigh | 0.02548 | 0.02548 | 0.02548 | 0.0 | 3.84 Comm | 0.021644 | 0.021644 | 0.021644 | 0.0 | 3.26 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.06537 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479127 -330.25731 -330.25731 -274.06043 65.813314 -66.669605 -821.32501 -330.25731 0 479200 -330.26299 -330.26299 -1.8787839 -1.7671694 -3.353217 -0.51596521 -330.26299 0 479300 -330.26305 -330.26305 -6.1823605 -11.335056 -4.4345019 -2.7775234 -330.26305 0 479400 -330.26306 -330.26306 -0.017549474 0.33981259 -0.73438617 0.34192515 -330.26306 0 479500 -330.26306 -330.26306 -0.13337947 -0.02887182 -0.16322397 -0.20804263 -330.26306 0 479591 -330.26306 -330.26306 -0.0021252866 -0.0024397283 -0.0039141271 -2.2004224e-05 -330.26306 0 Loop time of 0.422488 on 1 procs for 464 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 = -330.257311723 -330.263057682 -330.263057682 Force two-norm initial, final = 1.06428 7.56782e-06 Force max component initial, final = 1.018 4.85052e-06 Final line search alpha, max atom move = 1 4.85052e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32681 | 0.32681 | 0.32681 | 0.0 | 77.35 Neigh | 0.041446 | 0.041446 | 0.041446 | 0.0 | 9.81 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 3.44 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.13 Other | | 0.03907 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479591 -330.31013 -330.31013 -231.87487 42.367994 -54.755322 -683.2373 -330.31013 0 479600 -330.31358 -330.31358 -202.02779 -386.28253 -232.0666 12.26578 -330.31358 0 479700 -330.31454 -330.31454 -3.9266126 -3.9369514 -3.8951149 -3.9477716 -330.31454 0 479800 -330.31457 -330.31457 0.20800257 0.73272007 0.85312551 -0.96183785 -330.31457 0 479900 -330.31457 -330.31457 -0.56186726 -0.091823616 -0.42879572 -1.1649824 -330.31457 0 480000 -330.31457 -330.31457 0.07230745 0.2250269 0.03389188 -0.04199643 -330.31457 0 480100 -330.31457 -330.31457 0.018111617 0.012896449 0.012654902 0.0287835 -330.31457 0 480200 -330.31457 -330.31457 0.012772241 0.017912625 0.014225902 0.0061781955 -330.31457 0 480300 -330.31457 -330.31457 0.00013554156 8.128079e-06 0.00023158412 0.00016691247 -330.31457 0 480383 -330.31457 -330.31457 7.5089123e-09 -3.1069142e-07 4.657394e-07 -1.3252125e-07 -330.31457 0 Loop time of 0.691044 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.310128317 -330.314568932 -330.314568932 Force two-norm initial, final = 0.885867 1.16751e-09 Force max component initial, final = 0.84666 5.77044e-10 Final line search alpha, max atom move = 1 5.77044e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56113 | 0.56113 | 0.56113 | 0.0 | 81.20 Neigh | 0.038358 | 0.038358 | 0.038358 | 0.0 | 5.55 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 3.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.12 Other | | 0.06785 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480383 -330.34388 -330.34388 -157.87755 12.456455 -39.773076 -446.31602 -330.34388 0 480400 -330.34583 -330.34583 -65.088112 30.636996 -71.770621 -154.13071 -330.34583 0 480500 -330.34607 -330.34607 10.745175 -5.3268987 22.038095 15.524329 -330.34607 0 480600 -330.34609 -330.34609 0.13762299 -0.079612893 -0.30848528 0.80096713 -330.34609 0 480700 -330.34609 -330.34609 0.39866817 0.11845764 0.18649407 0.89105281 -330.34609 0 480800 -330.34609 -330.34609 -0.4191003 -0.76092462 -0.19096528 -0.305411 -330.34609 0 480900 -330.34609 -330.34609 -0.010691665 -0.020270998 -0.005327152 -0.0064768436 -330.34609 0 480909 -330.34609 -330.34609 0.0017231431 -0.0015507461 0.0020264904 0.0046936851 -330.34609 0 Loop time of 0.504897 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343877273 -330.34609384 -330.34609384 Force two-norm initial, final = 0.579891 1.35239e-05 Force max component initial, final = 0.55296 5.81611e-06 Final line search alpha, max atom move = 1 5.81611e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38333 | 0.38333 | 0.38333 | 0.0 | 75.92 Neigh | 0.054907 | 0.054907 | 0.054907 | 0.0 | 10.87 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.52 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.11 Other | | 0.04822 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 129 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 : 480909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480909 -330.35257 -330.35257 -22.530966 5.7445469 -11.214984 -62.122461 -330.35257 0 481000 -330.35284 -330.35284 0.5090019 7.3127768 -7.0507536 1.2649825 -330.35284 0 481100 -330.35285 -330.35285 0.11808076 0.44405464 -0.30122251 0.21141014 -330.35285 0 481200 -330.35285 -330.35285 0.26609915 0.32939565 0.048986485 0.41991532 -330.35285 0 481300 -330.35285 -330.35285 0.013649946 0.055449105 0.15507228 -0.16957155 -330.35285 0 481400 -330.35285 -330.35285 0.0077932269 0.019927775 0.037943129 -0.034491223 -330.35285 0 481500 -330.35285 -330.35285 0.0020903708 0.0020043603 0.0017808885 0.0024858637 -330.35285 0 481600 -330.35285 -330.35285 2.7873141e-06 1.8566526e-05 9.2035651e-06 -1.9408149e-05 -330.35285 0 481700 -330.35285 -330.35285 5.2957873e-09 5.4596522e-09 6.1884448e-09 4.239265e-09 -330.35285 0 481714 -330.35285 -330.35285 -1.0933918e-09 1.8510758e-09 5.5745429e-10 -5.6887055e-09 -330.35285 0 Loop time of 0.659081 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352573386 -330.352845553 -330.352845553 Force two-norm initial, final = 0.0975939 1.29947e-11 Force max component initial, final = 0.0769548 7.0471e-12 Final line search alpha, max atom move = 1 7.0471e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55206 | 0.55206 | 0.55206 | 0.0 | 83.76 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 2.80 Comm | 0.021025 | 0.021025 | 0.021025 | 0.0 | 3.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.13 Other | | 0.06651 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 481714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481714 -330.33265 -330.33265 169.86397 22.508667 32.980376 454.10288 -330.33265 0 481800 -330.33436 -330.33436 4.2216723 -14.016463 27.399794 -0.71831388 -330.33436 0 481900 -330.33437 -330.33437 -0.33084271 -2.4480629 1.4708469 -0.015312141 -330.33437 0 482000 -330.33437 -330.33437 -0.065575172 0.011999877 0.033855711 -0.24258111 -330.33437 0 482059 -330.33437 -330.33437 -0.071065476 -0.076346592 -0.08289819 -0.053951646 -330.33437 0 Loop time of 0.322484 on 1 procs for 345 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 = -330.332649967 -330.33437061 -330.33437061 Force two-norm initial, final = 0.588391 0.000156486 Force max component initial, final = 0.56251 0.000102702 Final line search alpha, max atom move = 1 0.000102702 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24932 | 0.24932 | 0.24932 | 0.0 | 77.31 Neigh | 0.030343 | 0.030343 | 0.030343 | 0.0 | 9.41 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 3.43 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.11 Other | | 0.03132 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 482059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482059 -330.28966 -330.28966 272.77766 -10.507821 63.902973 764.93783 -330.28966 0 482100 -330.29385 -330.29385 -2.5196581 -2.2449279 -0.45949046 -4.8545559 -330.29385 0 482200 -330.29395 -330.29395 -2.2331367 -1.4865194 -2.2789664 -2.9339242 -330.29395 0 482300 -330.29395 -330.29395 -0.33817247 0.6781475 -0.44849474 -1.2441702 -330.29395 0 482400 -330.29395 -330.29395 0.22530535 0.21436184 0.077786524 0.38376768 -330.29395 0 482500 -330.29395 -330.29395 -0.027015299 -0.022215512 -0.032279271 -0.026551115 -330.29395 0 482600 -330.29395 -330.29395 0.00022742208 0.00018722049 3.2093844e-05 0.00046295189 -330.29395 0 482700 -330.29395 -330.29395 -1.1416074e-05 -1.1257398e-05 -9.2417065e-06 -1.3749116e-05 -330.29395 0 482800 -330.29395 -330.29395 -8.8030876e-07 -1.7703462e-06 -1.0848472e-06 2.1426709e-07 -330.29395 0 482900 -330.29395 -330.29395 5.2021537e-09 3.6402125e-08 -6.0172142e-09 -1.477845e-08 -330.29395 0 482915 -330.29395 -330.29395 6.6652637e-10 -1.281788e-09 2.401708e-09 8.7965907e-10 -330.29395 0 Loop time of 0.691903 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289658204 -330.293953199 -330.293953199 Force two-norm initial, final = 0.989523 6.42746e-12 Force max component initial, final = 0.947669 2.97592e-12 Final line search alpha, max atom move = 1 2.97592e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58061 | 0.58061 | 0.58061 | 0.0 | 83.91 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 2.92 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 3.13 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.06847 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482915 -330.23243 -330.23243 312.57372 -56.271588 81.219907 912.77283 -330.23243 0 483000 -330.23821 -330.23821 -3.782542 -37.041888 39.787215 -14.092953 -330.23821 0 483100 -330.23829 -330.23829 4.90047 2.1325398 7.567103 5.0017671 -330.23829 0 483200 -330.23829 -330.23829 0.99162991 2.4218769 1.0565317 -0.50351889 -330.23829 0 483300 -330.23829 -330.23829 0.0025591964 0.0085626524 0.0097725507 -0.010657614 -330.23829 0 483400 -330.23829 -330.23829 0.00022987566 -0.0065064259 0.016387082 -0.0091910287 -330.23829 0 483500 -330.23829 -330.23829 0.0012584387 0.0013242442 0.0011462775 0.0013047943 -330.23829 0 483600 -330.23829 -330.23829 -4.4637836e-07 -3.677754e-05 9.714934e-06 2.5723471e-05 -330.23829 0 483700 -330.23829 -330.23829 -1.1693228e-08 -1.3504462e-08 -1.4932337e-08 -6.642887e-09 -330.23829 0 483724 -330.23829 -330.23829 -3.1968363e-08 1.8319867e-09 -6.5135033e-08 -3.2602042e-08 -330.23829 0 Loop time of 0.699171 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 = -330.232426868 -330.238291342 -330.238291342 Force two-norm initial, final = 1.18333 9.20148e-11 Force max component initial, final = 1.13103 8.07232e-11 Final line search alpha, max atom move = 1 8.07232e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57312 | 0.57312 | 0.57312 | 0.0 | 81.97 Neigh | 0.033545 | 0.033545 | 0.033545 | 0.0 | 4.80 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 3.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.12 Other | | 0.06886 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483724 -330.16807 -330.16807 325.96291 -85.349169 94.04423 969.19367 -330.16807 0 483800 -330.17429 -330.17429 11.941818 -23.376478 30.525329 28.676603 -330.17429 0 483900 -330.17439 -330.17439 -0.51630546 -0.88775835 -0.81060599 0.14944796 -330.17439 0 484000 -330.17439 -330.17439 -0.46482414 -0.66230579 -0.82964265 0.097476022 -330.17439 0 484100 -330.17439 -330.17439 -0.11602717 -0.048950672 0.30311261 -0.60224346 -330.17439 0 484200 -330.17439 -330.17439 -0.40550998 -0.2066382 -0.30717896 -0.70271277 -330.17439 0 484300 -330.17439 -330.17439 -0.069083242 0.013742328 -0.042314269 -0.17867779 -330.17439 0 484400 -330.17439 -330.17439 -0.087920161 -0.00882525 -0.067037416 -0.18789782 -330.17439 0 484500 -330.17439 -330.17439 -0.0017171157 0.018418226 -0.012815956 -0.010753617 -330.17439 0 484600 -330.17439 -330.17439 7.3166066e-05 -0.00038124716 0.0021504572 -0.0015497119 -330.17439 0 484700 -330.17439 -330.17439 -0.0018838893 -0.0031636554 -0.00600015 0.0035121375 -330.17439 0 484800 -330.17439 -330.17439 0.0030979463 0.0037758111 0.0023849517 0.0031330761 -330.17439 0 484900 -330.17439 -330.17439 7.6605415e-10 -1.5935077e-08 1.1058594e-08 7.1746455e-09 -330.17439 0 484944 -330.17439 -330.17439 -2.3173886e-08 -9.4620795e-08 -4.4775766e-09 2.9576714e-08 -330.17439 0 Loop time of 1.05628 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.168071051 -330.174394455 -330.174394455 Force two-norm initial, final = 1.25901 1.23828e-10 Force max component initial, final = 1.20119 1.17328e-10 Final line search alpha, max atom move = 1 1.17328e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88244 | 0.88244 | 0.88244 | 0.0 | 83.54 Neigh | 0.031282 | 0.031282 | 0.031282 | 0.0 | 2.96 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 3.16 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.03 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.12 Other | | 0.1076 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 77 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 : 484944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484944 -330.13184 -330.13184 190.24803 52.423448 -6.8776395 525.19829 -330.13184 0 485000 -330.1337 -330.1337 9.7673997 4.2606829 20.156411 4.8851046 -330.1337 0 485100 -330.13374 -330.13374 0.63266916 -0.63240296 1.281076 1.2493344 -330.13374 0 485200 -330.13374 -330.13374 0.42187522 0.23572023 0.022239945 1.0076655 -330.13374 0 485300 -330.13374 -330.13374 0.33472791 0.29864383 0.28618187 0.41935805 -330.13374 0 485400 -330.13374 -330.13374 0.058363995 -0.024964105 0.0076108638 0.19244523 -330.13374 0 485413 -330.13374 -330.13374 -0.049678764 -0.06099939 -0.074649277 -0.013387626 -330.13374 0 Loop time of 0.407616 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.1318369 -330.133740659 -330.133740659 Force two-norm initial, final = 0.680174 0.00013546 Force max component initial, final = 0.651057 9.25574e-05 Final line search alpha, max atom move = 1 9.25574e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32904 | 0.32904 | 0.32904 | 0.0 | 80.72 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 6.17 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 3.29 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.03949 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 485413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485413 -330.05833 -330.05833 330.97025 -88.714678 80.042613 1001.5828 -330.05833 0 485500 -330.06473 -330.06473 16.140218 -6.9963353 33.790787 21.626203 -330.06473 0 485600 -330.06478 -330.06478 -5.4772968 -4.4749292 -13.743055 1.7860938 -330.06478 0 485700 -330.06478 -330.06478 -0.74114793 -1.5425647 -1.3667176 0.68583857 -330.06478 0 485800 -330.06478 -330.06478 -0.034905798 -0.098299197 -0.013003298 0.0065851003 -330.06478 0 485900 -330.06478 -330.06478 0.0069281892 0.0075884866 0.0051295063 0.0080665747 -330.06478 0 486000 -330.06478 -330.06478 0.00022948694 0.00029323558 0.00024549883 0.00014972641 -330.06478 0 486100 -330.06478 -330.06478 1.5127806e-06 1.6376158e-06 -4.2103168e-06 7.1110428e-06 -330.06478 0 486159 -330.06478 -330.06478 1.7164804e-07 1.8773606e-07 1.5540902e-07 1.7179903e-07 -330.06478 0 Loop time of 0.656889 on 1 procs for 746 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058332354 -330.064784624 -330.064784624 Force two-norm initial, final = 1.29788 4.03935e-10 Force max component initial, final = 1.24178 2.32869e-10 Final line search alpha, max atom move = 1 2.32869e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54034 | 0.54034 | 0.54034 | 0.0 | 82.26 Neigh | 0.028571 | 0.028571 | 0.028571 | 0.0 | 4.35 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 3.22 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.06595 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486159 -329.99467 -329.99467 317.82099 -72.533276 86.760552 939.23571 -329.99467 0 486200 -330.00002 -330.00002 18.680466 26.82389 10.309459 18.908049 -330.00002 0 486300 -330.00017 -330.00017 1.0287621 0.62854055 0.97622154 1.4815241 -330.00017 0 486400 -330.00017 -330.00017 -1.3699858 -0.20564301 -1.8207228 -2.0835916 -330.00017 0 486500 -330.00017 -330.00017 -0.76604531 -1.2556516 -0.3732337 -0.66925062 -330.00017 0 486600 -330.00017 -330.00017 0.25326212 0.30689626 0.28327743 0.16961267 -330.00017 0 486700 -330.00017 -330.00017 -0.12248816 -0.047367514 -0.11095487 -0.20914209 -330.00017 0 486791 -330.00017 -330.00017 -0.00036946996 -0.0076857025 -0.0039288932 0.010506186 -330.00017 0 Loop time of 0.573281 on 1 procs for 632 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 = -329.994667558 -330.000171669 -330.000171669 Force two-norm initial, final = 1.21593 2.42629e-05 Force max component initial, final = 1.16476 1.30269e-05 Final line search alpha, max atom move = 1 1.30269e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 81.41 Neigh | 0.030509 | 0.030509 | 0.030509 | 0.0 | 5.32 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 3.22 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.12 Other | | 0.05673 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486791 -329.93884 -329.93884 285.36554 -58.693317 80.946579 833.84335 -329.93884 0 486800 -329.94201 -329.94201 1.9429221 -93.400109 292.63026 -193.40139 -329.94201 0 486900 -329.9431 -329.9431 19.418092 17.398328 14.023777 26.83217 -329.9431 0 487000 -329.94311 -329.94311 -0.19533119 -0.47948094 0.0054488455 -0.11196149 -329.94311 0 487100 -329.94311 -329.94311 -0.15152185 -0.24059532 -0.14532028 -0.068649961 -329.94311 0 487200 -329.94311 -329.94311 0.0027652231 0.025495187 0.0025725045 -0.019772022 -329.94311 0 487300 -329.94311 -329.94311 -0.0065476419 -0.00501717 -0.063528469 0.048902713 -329.94311 0 487400 -329.94311 -329.94311 -0.00022826482 0.00033847742 -0.00032023714 -0.00070303474 -329.94311 0 487433 -329.94311 -329.94311 -0.00062280742 -0.00075491733 -0.0005881146 -0.00052539035 -329.94311 0 Loop time of 0.534283 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.938836129 -329.943112075 -329.943112075 Force two-norm initial, final = 1.07877 1.48554e-06 Force max component initial, final = 1.03431 9.36759e-07 Final line search alpha, max atom move = 1 9.36759e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43339 | 0.43339 | 0.43339 | 0.0 | 81.12 Neigh | 0.031858 | 0.031858 | 0.031858 | 0.0 | 5.96 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 3.24 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.05096 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 487433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487433 -329.89229 -329.89229 244.172 -47.444018 73.819339 706.14067 -329.89229 0 487500 -329.89522 -329.89522 2.0483751 5.3317648 -1.8028086 2.6161691 -329.89522 0 487600 -329.89527 -329.89527 1.8408945 0.30174897 1.640513 3.5804217 -329.89527 0 487700 -329.89527 -329.89527 0.10761577 -0.00677447 0.090319404 0.23930237 -329.89527 0 487800 -329.89527 -329.89527 -0.010466414 -0.017839575 -0.0099766712 -0.0035829959 -329.89527 0 487900 -329.89527 -329.89527 0.013678675 0.020705586 0.0090456165 0.011284821 -329.89527 0 488000 -329.89527 -329.89527 -0.0011399509 -0.0098159542 0.013955437 -0.0075593349 -329.89527 0 488032 -329.89527 -329.89527 -0.0012538979 -0.0018786974 -0.0019784333 9.543707e-05 -329.89527 0 Loop time of 0.495191 on 1 procs for 599 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892291812 -329.89526574 -329.89526574 Force two-norm initial, final = 0.913057 4.65544e-06 Force max component initial, final = 0.876109 2.45508e-06 Final line search alpha, max atom move = 1 2.45508e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41216 | 0.41216 | 0.41216 | 0.0 | 83.23 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 3.75 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Other | | 0.0482 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488032 -329.85546 -329.85546 191.16573 -39.329275 56.866048 555.96043 -329.85546 0 488100 -329.85727 -329.85727 8.3801442 8.4483532 8.4025411 8.2895383 -329.85727 0 488200 -329.85729 -329.85729 -1.7098392 -3.616676 -1.9131098 0.40026803 -329.85729 0 488300 -329.85729 -329.85729 -0.71144652 -1.1556289 0.33712894 -1.3158396 -329.85729 0 488400 -329.85729 -329.85729 -1.1609957 -3.0050438 0.71273705 -1.1906804 -329.85729 0 488500 -329.85729 -329.85729 -0.068345031 -0.043225091 -0.090462005 -0.071347997 -329.85729 0 488600 -329.85729 -329.85729 -0.0005068067 -0.00043837836 -0.00087669501 -0.00020534673 -329.85729 0 488669 -329.85729 -329.85729 0.00043985261 0.0005303221 0.00024623433 0.00054300139 -329.85729 0 Loop time of 0.557233 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 = -329.855463869 -329.857293566 -329.857293566 Force two-norm initial, final = 0.718406 9.94987e-07 Force max component initial, final = 0.689915 6.7379e-07 Final line search alpha, max atom move = 1 6.7379e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45519 | 0.45519 | 0.45519 | 0.0 | 81.69 Neigh | 0.029572 | 0.029572 | 0.029572 | 0.0 | 5.31 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 3.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.05387 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488669 -329.82875 -329.82875 139.64109 -16.376687 39.222189 396.07777 -329.82875 0 488700 -329.82964 -329.82964 11.627863 10.719024 8.6439008 15.520664 -329.82964 0 488800 -329.8297 -329.8297 0.80388264 1.0281498 -1.9357517 3.3192498 -329.8297 0 488900 -329.8297 -329.8297 0.31643215 0.22294758 0.78695257 -0.060603693 -329.8297 0 489000 -329.8297 -329.8297 0.36347392 0.63050509 -0.17737784 0.63729451 -329.8297 0 489100 -329.8297 -329.8297 -0.78273133 -0.61870185 -1.0318088 -0.6976833 -329.8297 0 489200 -329.8297 -329.8297 -0.0037716487 -0.0078128842 -0.012443043 0.0089409811 -329.8297 0 489300 -329.8297 -329.8297 -0.0079008206 -0.0065454564 -0.0086840821 -0.0084729234 -329.8297 0 489400 -329.8297 -329.8297 3.5675017e-06 5.9025555e-06 -5.2363681e-05 5.7163631e-05 -329.8297 0 489500 -329.8297 -329.8297 7.7979209e-10 2.3902077e-09 1.4438811e-09 -1.4947125e-09 -329.8297 0 489544 -329.8297 -329.8297 9.5207107e-09 1.2145367e-08 2.6075824e-09 1.3809183e-08 -329.8297 0 Loop time of 0.725869 on 1 procs for 875 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 = -329.828752209 -329.829696998 -329.829696998 Force two-norm initial, final = 0.510542 2.32922e-11 Force max component initial, final = 0.49159 1.71386e-11 Final line search alpha, max atom move = 1 1.71386e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61075 | 0.61075 | 0.61075 | 0.0 | 84.14 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 2.75 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 3.09 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.12 Other | | 0.07167 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 489544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489544 -329.81288 -329.81288 89.581935 7.7398833 23.54796 237.45796 -329.81288 0 489600 -329.81322 -329.81322 -1.1829371 -0.4045913 -2.2047677 -0.93945237 -329.81322 0 489700 -329.81322 -329.81322 -0.38445068 -0.49054796 -0.71020777 0.04740368 -329.81322 0 489800 -329.81322 -329.81322 -0.52447372 -1.062959 -0.88045155 0.36998943 -329.81322 0 489900 -329.81322 -329.81322 0.12423401 0.21463996 -0.26271533 0.42077741 -329.81322 0 490000 -329.81322 -329.81322 -0.0092190705 -0.015807581 0.0023620485 -0.014211679 -329.81322 0 490100 -329.81322 -329.81322 0.0010265865 -0.0013390448 0.0016602707 0.0027585335 -329.81322 0 490200 -329.81322 -329.81322 0.00049965604 0.0004196931 0.00053429399 0.00054498101 -329.81322 0 490300 -329.81322 -329.81322 3.2571919e-08 1.7963431e-07 -1.0002496e-07 1.8106406e-08 -329.81322 0 490400 -329.81322 -329.81322 -1.7445515e-08 -3.398441e-08 -1.0086389e-08 -8.265747e-09 -329.81322 0 Loop time of 0.707509 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.81288445 -329.81322453 -329.81322453 Force two-norm initial, final = 0.305814 5.24753e-11 Force max component initial, final = 0.294757 4.21885e-11 Final line search alpha, max atom move = 1 4.21885e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59856 | 0.59856 | 0.59856 | 0.0 | 84.60 Neigh | 0.01492 | 0.01492 | 0.01492 | 0.0 | 2.11 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 3.09 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.12 Other | | 0.07112 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 490400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490400 -329.80848 -329.80848 28.225524 6.8693478 7.7339459 70.073279 -329.80848 0 490500 -329.80852 -329.80852 -0.55108208 -0.17460141 -0.57574287 -0.90290195 -329.80852 0 490600 -329.80852 -329.80852 -0.710641 0.19274219 -0.26124574 -2.0634194 -329.80852 0 490700 -329.80852 -329.80852 -0.14018844 -0.30139062 -0.072276253 -0.046898434 -329.80852 0 490800 -329.80852 -329.80852 0.0034292316 0.0007200036 -0.0064136476 0.015981339 -329.80852 0 490900 -329.80852 -329.80852 0.00082234672 0.012569523 0.0020656363 -0.012168119 -329.80852 0 491000 -329.80852 -329.80852 -0.00031552925 -0.00030832607 -0.00023292779 -0.00040533388 -329.80852 0 491100 -329.80852 -329.80852 -1.4528085e-06 -0.00010064875 -1.1643209e-05 0.00010793353 -329.80852 0 491200 -329.80852 -329.80852 4.5610835e-09 1.2101898e-07 -6.3271284e-08 -4.4064444e-08 -329.80852 0 491278 -329.80852 -329.80852 -7.9280315e-11 1.7151383e-09 -4.2747288e-09 2.3217495e-09 -329.80852 0 Loop time of 0.712218 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 = -329.808478075 -329.808517115 -329.808517115 Force two-norm initial, final = 0.0913626 1.30412e-11 Force max component initial, final = 0.0869891 5.30682e-12 Final line search alpha, max atom move = 1 5.30682e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61357 | 0.61357 | 0.61357 | 0.0 | 86.15 Neigh | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.34 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 3.02 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.12 Other | | 0.07366 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 491278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491278 -329.81561 -329.81561 -38.230059 -7.780847 -8.6173005 -98.29203 -329.81561 0 491300 -329.81569 -329.81569 0.34802754 1.0488198 0.23943178 -0.2441689 -329.81569 0 491400 -329.8157 -329.8157 -0.35000922 -0.54109265 -0.66474152 0.15580652 -329.8157 0 491500 -329.8157 -329.8157 0.057519719 0.014316934 0.16227588 -0.0040336606 -329.8157 0 491600 -329.8157 -329.8157 0.018440326 0.020107946 0.017256828 0.017956204 -329.8157 0 491700 -329.8157 -329.8157 0.00047581817 0.00049262875 -0.00023052982 0.0011653556 -329.8157 0 491800 -329.8157 -329.8157 -0.00042507105 -0.00043459501 -0.00069527021 -0.00014534793 -329.8157 0 491900 -329.8157 -329.8157 -2.3116127e-07 6.9301276e-07 7.1316802e-07 -2.0996646e-06 -329.8157 0 492000 -329.8157 -329.8157 4.7358879e-07 4.7093623e-07 4.6438149e-07 4.8544865e-07 -329.8157 0 492085 -329.8157 -329.8157 -3.6608277e-08 9.275089e-09 -7.8961041e-08 -4.013888e-08 -329.8157 0 Loop time of 0.664343 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815611857 -329.815695732 -329.815695732 Force two-norm initial, final = 0.128781 1.14124e-10 Force max component initial, final = 0.122023 9.8021e-11 Final line search alpha, max atom move = 1 9.8021e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57026 | 0.57026 | 0.57026 | 0.0 | 85.84 Neigh | 0.0062897 | 0.0062897 | 0.0062897 | 0.0 | 0.95 Comm | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.99 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.13 Other | | 0.06689 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 492085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492085 -329.83384 -329.83384 -94.459564 -1.8677846 -24.394853 -257.11605 -329.83384 0 492100 -329.83425 -329.83425 -19.867429 -20.599914 4.2419326 -43.244306 -329.83425 0 492200 -329.83429 -329.83429 -1.4007545 -2.0105773 -0.4502892 -1.7413969 -329.83429 0 492300 -329.8343 -329.8343 -0.64570699 -0.53002427 -1.4079405 0.00084378526 -329.8343 0 492400 -329.8343 -329.8343 -0.22329888 -0.012087778 -0.43832097 -0.2194879 -329.8343 0 492500 -329.8343 -329.8343 -0.00056358206 0.002259218 0.0020933279 -0.006043292 -329.8343 0 492600 -329.8343 -329.8343 8.5331965e-06 -0.0001365767 -3.6052827e-05 0.00019822911 -329.8343 0 492602 -329.8343 -329.8343 0.00030404605 0.00049867856 0.0003526166 6.0842989e-05 -329.8343 0 Loop time of 0.455639 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.833844535 -329.834296536 -329.834296536 Force two-norm initial, final = 0.332525 8.11761e-07 Force max component initial, final = 0.319182 6.18996e-07 Final line search alpha, max atom move = 1 6.18996e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37154 | 0.37154 | 0.37154 | 0.0 | 81.54 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 5.43 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 3.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04404 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492602 -329.86241 -329.86241 -141.56995 21.249867 -39.633759 -406.32596 -329.86241 0 492700 -329.86351 -329.86351 -16.26128 -6.0126638 -13.791067 -28.980109 -329.86351 0 492800 -329.86351 -329.86351 -0.30301016 0.018911375 -0.51541781 -0.41252404 -329.86351 0 492900 -329.86351 -329.86351 -0.23210914 -0.30648571 -0.30278579 -0.087055914 -329.86351 0 493000 -329.86351 -329.86351 -0.13718563 -0.12845452 -0.052140105 -0.23096227 -329.86351 0 493100 -329.86351 -329.86351 -0.0030035328 -0.0062401328 -0.0042799513 0.0015094856 -329.86351 0 493200 -329.86351 -329.86351 -0.0056283062 -0.0040775444 -0.0067242546 -0.0060831196 -329.86351 0 493300 -329.86351 -329.86351 -8.6833723e-05 9.0908523e-05 -0.0001274199 -0.00022398979 -329.86351 0 493394 -329.86351 -329.86351 6.2851868e-10 3.7451987e-09 -3.5147709e-09 1.6551283e-09 -329.86351 0 Loop time of 0.672497 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 = -329.862413299 -329.863513486 -329.863513486 Force two-norm initial, final = 0.525344 1.71787e-11 Force max component initial, final = 0.504367 7.5276e-12 Final line search alpha, max atom move = 1 7.5276e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55752 | 0.55752 | 0.55752 | 0.0 | 82.90 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 3.95 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 3.18 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06607 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493394 -329.90075 -329.90075 -188.53738 35.325554 -54.454316 -546.48337 -329.90075 0 493400 -329.90232 -329.90232 60.926173 38.770307 118.27913 25.729078 -329.90232 0 493500 -329.90276 -329.90276 17.555247 17.649203 14.097476 20.91906 -329.90276 0 493600 -329.90277 -329.90277 -1.0722006 0.13520314 -1.5405256 -1.8112795 -329.90277 0 493700 -329.90277 -329.90277 -0.62216949 -1.5523863 0.14299984 -0.457122 -329.90277 0 493800 -329.90277 -329.90277 0.20932372 0.16132766 0.12471909 0.34192443 -329.90277 0 493900 -329.90277 -329.90277 0.069147029 0.017772226 0.083558725 0.10611014 -329.90277 0 494000 -329.90277 -329.90277 0.029471878 0.043010753 0.027646524 0.017758357 -329.90277 0 494100 -329.90277 -329.90277 0.0038911169 0.0025091753 0.0053140279 0.0038501475 -329.90277 0 494200 -329.90277 -329.90277 -2.2402011e-05 -0.0012781928 0.00035228998 0.00085869675 -329.90277 0 494300 -329.90277 -329.90277 -2.5564028e-06 -5.6644511e-07 -3.647671e-06 -3.4550921e-06 -329.90277 0 494346 -329.90277 -329.90277 -5.4229679e-07 -4.5946896e-07 -4.0395438e-07 -7.6346703e-07 -329.90277 0 Loop time of 0.835923 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900747484 -329.902767345 -329.902767345 Force two-norm initial, final = 0.706547 1.21766e-09 Force max component initial, final = 0.678255 9.47623e-10 Final line search alpha, max atom move = 1 9.47623e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69053 | 0.69053 | 0.69053 | 0.0 | 82.61 Neigh | 0.034794 | 0.034794 | 0.034794 | 0.0 | 4.16 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 3.16 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.03 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.12 Other | | 0.08293 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494346 -329.94873 -329.94873 -239.38244 33.806229 -68.732413 -683.22115 -329.94873 0 494400 -329.95184 -329.95184 -20.548104 21.271656 -56.056595 -26.859371 -329.95184 0 494500 -329.95191 -329.95191 3.5851968 7.2918275 -1.7649044 5.2286673 -329.95191 0 494600 -329.95191 -329.95191 -0.50957362 0.27429732 -0.72908587 -1.0739323 -329.95191 0 494700 -329.95191 -329.95191 -2.5089949 -4.1157446 -2.4237772 -0.98746281 -329.95191 0 494800 -329.95191 -329.95191 -0.072442428 -0.045150383 -0.082974607 -0.089202293 -329.95191 0 494900 -329.95191 -329.95191 3.975816e-05 0.0042748594 -0.0023916852 -0.0017638998 -329.95191 0 494965 -329.95191 -329.95191 0.0012217325 -0.0025668171 0.0034752647 0.0027567498 -329.95191 0 Loop time of 0.532578 on 1 procs for 619 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 = -329.948726256 -329.951912809 -329.951912809 Force two-norm initial, final = 0.882006 6.38907e-06 Force max component initial, final = 0.847819 4.31164e-06 Final line search alpha, max atom move = 1 4.31164e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43625 | 0.43625 | 0.43625 | 0.0 | 81.91 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 5.02 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 3.19 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.12 Other | | 0.0518 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494965 -330.0061 -330.0061 -280.92326 36.264681 -77.383982 -801.65048 -330.0061 0 495000 -330.01033 -330.01033 10.08119 -23.12419 -4.151122 57.518881 -330.01033 0 495100 -330.01056 -330.01056 -0.10673266 0.084986607 0.13112647 -0.53631106 -330.01056 0 495200 -330.01057 -330.01057 -0.81069276 0.013855357 -1.509576 -0.93635763 -330.01057 0 495300 -330.01057 -330.01057 -0.57399834 -1.1257841 -0.58749997 -0.008710962 -330.01057 0 495400 -330.01057 -330.01057 -0.55254524 -0.75783185 -0.30366483 -0.59613902 -330.01057 0 495500 -330.01057 -330.01057 0.23799226 0.27248716 0.46252406 -0.021034443 -330.01057 0 495600 -330.01057 -330.01057 -0.039226078 -0.04311377 0.073261862 -0.14782632 -330.01057 0 495700 -330.01057 -330.01057 0.0047185402 -0.068767435 0.098253535 -0.01533048 -330.01057 0 495800 -330.01057 -330.01057 -0.00035051906 -0.00015527724 -0.00042144872 -0.00047483122 -330.01057 0 495900 -330.01057 -330.01057 -1.6848429e-06 -1.1856264e-06 -3.0451477e-06 -8.2375469e-07 -330.01057 0 495936 -330.01057 -330.01057 7.8409237e-08 -2.2948657e-07 -1.6700527e-06 2.134767e-06 -330.01057 0 Loop time of 0.830636 on 1 procs for 971 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.006098135 -330.010567019 -330.010567019 Force two-norm initial, final = 1.03379 3.38408e-09 Force max component initial, final = 0.994571 2.64885e-09 Final line search alpha, max atom move = 1 2.64885e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68532 | 0.68532 | 0.68532 | 0.0 | 82.51 Neigh | 0.03657 | 0.03657 | 0.03657 | 0.0 | 4.40 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 3.20 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.12 Other | | 0.08099 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 85 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 : 495936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495936 -330.07149 -330.07149 -298.32863 56.557486 -73.216013 -878.32736 -330.07149 0 496000 -330.07698 -330.07698 4.3486182 -3.1683408 -27.862806 44.077002 -330.07698 0 496100 -330.0771 -330.0771 -1.5495301 0.84733713 -1.4177826 -4.0781448 -330.0771 0 496200 -330.0771 -330.0771 -0.61846591 -1.2100584 -1.166428 0.5210887 -330.0771 0 496300 -330.0771 -330.0771 -0.58427238 0.16536803 -0.86488485 -1.0533003 -330.0771 0 496400 -330.0771 -330.0771 0.37116267 0.063175305 0.43049726 0.61981546 -330.0771 0 496500 -330.0771 -330.0771 0.15093306 0.23320429 0.010838052 0.20875683 -330.0771 0 496600 -330.0771 -330.0771 -0.016910855 0.051520007 -0.11087033 0.0086177546 -330.0771 0 496700 -330.0771 -330.0771 7.0776516e-06 9.2477955e-05 4.0204952e-05 -0.00011144995 -330.0771 0 496800 -330.0771 -330.0771 4.2970882e-06 5.9632549e-06 8.0495011e-06 -1.1214916e-06 -330.0771 0 496882 -330.0771 -330.0771 8.4935956e-09 1.6841783e-08 1.646997e-08 -7.8309658e-09 -330.0771 0 Loop time of 0.820635 on 1 procs for 946 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 = -330.071493779 -330.077096481 -330.077096481 Force two-norm initial, final = 1.13303 4.99266e-11 Force max component initial, final = 1.08943 2.08801e-11 Final line search alpha, max atom move = 1 2.08801e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67913 | 0.67913 | 0.67913 | 0.0 | 82.76 Neigh | 0.034146 | 0.034146 | 0.034146 | 0.0 | 4.16 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 3.14 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.12 Other | | 0.08044 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496882 -330.14169 -330.14169 -304.92684 68.600692 -70.931622 -912.44959 -330.14169 0 496900 -330.14744 -330.14744 -14.32106 -30.863051 -19.566741 7.4666124 -330.14744 0 497000 -330.14797 -330.14797 1.1483723 1.3783653 -1.065159 3.1319107 -330.14797 0 497100 -330.14798 -330.14798 -0.53651355 0.7728239 -0.80752397 -1.5748406 -330.14798 0 497200 -330.14798 -330.14798 -0.55831831 -0.66493259 -1.1678648 0.15784247 -330.14798 0 497300 -330.14798 -330.14798 0.048284409 -0.087075184 0.14167248 0.090255932 -330.14798 0 497400 -330.14798 -330.14798 0.05111822 0.087888582 0.036118183 0.029347896 -330.14798 0 497500 -330.14798 -330.14798 0.020480063 -0.014341633 0.072149246 0.0036325769 -330.14798 0 497600 -330.14798 -330.14798 0.042439752 0.043315929 0.050411211 0.033592114 -330.14798 0 497700 -330.14798 -330.14798 1.3769774e-05 -0.00016738855 0.00025144445 -4.2746576e-05 -330.14798 0 497800 -330.14798 -330.14798 4.6676096e-07 -7.7233295e-07 -5.8663615e-07 2.759252e-06 -330.14798 0 497900 -330.14798 -330.14798 3.1384243e-07 5.0143767e-07 3.3900118e-08 4.0618949e-07 -330.14798 0 498000 -330.14798 -330.14798 4.7594257e-09 -8.8304232e-10 -5.3209759e-10 1.5693417e-08 -330.14798 0 498054 -330.14798 -330.14798 5.8967953e-09 2.3474574e-09 -6.6864754e-10 1.6011576e-08 -330.14798 0 Loop time of 1.01828 on 1 procs for 1172 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.141692935 -330.14798494 -330.14798494 Force two-norm initial, final = 1.17843 2.32201e-11 Force max component initial, final = 1.13146 1.9859e-11 Final line search alpha, max atom move = 1 1.9859e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84738 | 0.84738 | 0.84738 | 0.0 | 83.22 Neigh | 0.036915 | 0.036915 | 0.036915 | 0.0 | 3.63 Comm | 0.03166 | 0.03166 | 0.03166 | 0.0 | 3.11 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.13 Other | | 0.1008 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498054 -330.21165 -330.21165 -292.23891 70.907473 -61.484787 -886.13943 -330.21165 0 498100 -330.21779 -330.21779 -12.494434 -33.593368 20.296241 -24.186176 -330.21779 0 498200 -330.21805 -330.21805 -6.348237 -6.7695633 -3.7975235 -8.477624 -330.21805 0 498300 -330.21806 -330.21806 0.46687656 0.45362593 0.43829575 0.508708 -330.21806 0 498400 -330.21806 -330.21806 -0.0057861441 -0.022042056 0.1489952 -0.14431157 -330.21806 0 498500 -330.21806 -330.21806 -0.025281437 -0.021770832 -0.024478727 -0.029594752 -330.21806 0 498600 -330.21806 -330.21806 -7.7680257e-05 -4.4825018e-05 -8.0781898e-05 -0.00010743386 -330.21806 0 498700 -330.21806 -330.21806 -4.7579298e-06 4.1748279e-05 -3.9007018e-05 -1.7015051e-05 -330.21806 0 498800 -330.21806 -330.21806 -3.6028906e-07 -6.4413794e-06 4.9976423e-06 3.6286993e-07 -330.21806 0 498900 -330.21806 -330.21806 5.1365821e-09 3.891204e-09 7.1490291e-09 4.3695133e-09 -330.21806 0 498907 -330.21806 -330.21806 1.7595903e-08 5.3240866e-08 3.7263635e-09 -4.1795212e-09 -330.21806 0 Loop time of 0.72461 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.211645068 -330.218055335 -330.218055335 Force two-norm initial, final = 1.14636 6.66781e-11 Force max component initial, final = 1.09855 6.59687e-11 Final line search alpha, max atom move = 1 6.59687e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59856 | 0.59856 | 0.59856 | 0.0 | 82.60 Neigh | 0.031667 | 0.031667 | 0.031667 | 0.0 | 4.37 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 3.13 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.12 Other | | 0.07069 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498907 -330.27492 -330.27492 -269.45775 48.277948 -57.024708 -799.62649 -330.27492 0 499000 -330.28055 -330.28055 -18.074081 -34.93039 -48.440064 29.148212 -330.28055 0 499100 -330.28058 -330.28058 -1.6835482 -4.9871769 -0.17214019 0.10867237 -330.28058 0 499200 -330.28058 -330.28058 -1.154493 0.71362486 -1.0069703 -3.1701336 -330.28058 0 499300 -330.28058 -330.28058 -1.4662038 -2.2056427 -1.4813743 -0.71159431 -330.28058 0 499400 -330.28058 -330.28058 -0.0091021661 -0.012043923 -0.053894056 0.03863148 -330.28058 0 499500 -330.28058 -330.28058 0.012198742 -0.0047438419 -0.019794613 0.06113468 -330.28058 0 499600 -330.28058 -330.28058 -0.00042307171 -0.0048825137 -0.0037076681 0.0073209667 -330.28058 0 499700 -330.28058 -330.28058 0.00011412197 0.00012896037 0.00010310907 0.00011029648 -330.28058 0 499800 -330.28058 -330.28058 8.264673e-09 4.3781362e-07 1.217359e-07 -5.347555e-07 -330.28058 0 499884 -330.28058 -330.28058 -6.6736253e-08 -5.2513638e-08 -6.290524e-08 -8.478988e-08 -330.28058 0 Loop time of 0.824108 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 = -330.274922991 -330.280582696 -330.280582696 Force two-norm initial, final = 1.03493 1.46528e-10 Force max component initial, final = 0.991059 1.05114e-10 Final line search alpha, max atom move = 1 1.05114e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68593 | 0.68593 | 0.68593 | 0.0 | 83.23 Neigh | 0.03167 | 0.03167 | 0.03167 | 0.0 | 3.84 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 3.13 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.12 Other | | 0.07953 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 499884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499884 -330.32399 -330.32399 -219.94108 16.708519 -46.079292 -630.45248 -330.32399 0 499900 -330.32749 -330.32749 -1.2298698 2.0027909 114.82104 -120.51344 -330.32749 0 500000 -330.32795 -330.32795 29.501375 34.13238 48.580845 5.7908993 -330.32795 0 500100 -330.32797 -330.32797 -0.70451721 0.13885108 -1.7531783 -0.49922439 -330.32797 0 500200 -330.32797 -330.32797 0.21501116 0.079559631 0.20642697 0.35904689 -330.32797 0 500300 -330.32797 -330.32797 0.67268439 1.5479653 -0.12398509 0.59407299 -330.32797 0 500400 -330.32797 -330.32797 0.0075487088 0.008590081 0.02322293 -0.0091668844 -330.32797 0 500500 -330.32797 -330.32797 0.0037433263 -0.017485255 0.014052695 0.014662539 -330.32797 0 500600 -330.32797 -330.32797 0.00047540567 0.00066189376 0.00026734488 0.00049697838 -330.32797 0 500700 -330.32797 -330.32797 -9.6906835e-07 -1.2376752e-06 -8.0556391e-07 -8.6396597e-07 -330.32797 0 500800 -330.32797 -330.32797 -1.4102577e-08 -7.1064791e-09 -1.5046794e-08 -2.0154459e-08 -330.32797 0 500848 -330.32797 -330.32797 -2.0160428e-09 -2.2072485e-09 -1.2710873e-09 -2.5697926e-09 -330.32797 0 Loop time of 0.841148 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323993961 -330.327966525 -330.327966525 Force two-norm initial, final = 0.816565 5.90816e-12 Force max component initial, final = 0.781209 3.18495e-12 Final line search alpha, max atom move = 1 3.18495e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69527 | 0.69527 | 0.69527 | 0.0 | 82.66 Neigh | 0.035875 | 0.035875 | 0.035875 | 0.0 | 4.27 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 3.13 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.12 Other | | 0.08243 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 87 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 : 500848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500848 -330.35169 -330.35169 -130.96895 -12.478225 -29.716802 -350.71182 -330.35169 0 500900 -330.35313 -330.35313 -11.186384 -2.4606111 -4.8386094 -26.259932 -330.35313 0 501000 -330.35318 -330.35318 -3.5728999 -8.7794939 0.40475113 -2.3439568 -330.35318 0 501100 -330.35318 -330.35318 -1.6683964 -2.1820027 -3.5552648 0.73207835 -330.35318 0 501200 -330.35318 -330.35318 -0.12706168 -0.014206076 0.019922598 -0.38690158 -330.35318 0 501300 -330.35318 -330.35318 -0.063440169 0.043173104 -0.1799475 -0.053546111 -330.35318 0 501400 -330.35318 -330.35318 -0.024753755 -0.036327661 0.044946166 -0.082879771 -330.35318 0 501500 -330.35318 -330.35318 -5.9762982e-07 0.00015249499 -7.3483895e-05 -8.0803986e-05 -330.35318 0 501600 -330.35318 -330.35318 -2.518301e-07 8.0906712e-07 3.3602316e-06 -4.924789e-06 -330.35318 0 501700 -330.35318 -330.35318 -9.4937807e-09 4.6441599e-10 -3.4797717e-08 5.8519588e-09 -330.35318 0 501710 -330.35318 -330.35318 -1.4069988e-08 5.7431135e-09 -3.5705145e-08 -1.2247931e-08 -330.35318 0 Loop time of 0.734113 on 1 procs for 862 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351693947 -330.353183146 -330.353183146 Force two-norm initial, final = 0.456788 4.81465e-11 Force max component initial, final = 0.434492 4.42291e-11 Final line search alpha, max atom move = 1 4.42291e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60508 | 0.60508 | 0.60508 | 0.0 | 82.42 Neigh | 0.034084 | 0.034084 | 0.034084 | 0.0 | 4.64 Comm | 0.023022 | 0.023022 | 0.023022 | 0.0 | 3.14 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.11 Other | | 0.07093 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501710 -330.3528 -330.3528 33.803749 -4.667821 6.8564624 99.222605 -330.3528 0 501800 -330.35309 -330.35309 -0.20599562 -2.9943284 3.5308387 -1.1544972 -330.35309 0 501900 -330.3531 -330.3531 1.0313129 0.68912655 3.0265047 -0.62169259 -330.3531 0 502000 -330.3531 -330.3531 -0.31345318 -0.19348794 -0.84392594 0.097054343 -330.3531 0 502100 -330.3531 -330.3531 0.10466449 0.033977999 0.039591079 0.24042441 -330.3531 0 502200 -330.3531 -330.3531 -0.0023232808 0.015703704 -0.022233306 -0.00044024006 -330.3531 0 502233 -330.3531 -330.3531 -0.016553024 -0.018887372 -0.0070294485 -0.023742252 -330.3531 0 Loop time of 0.455515 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352798606 -330.353098108 -330.353098108 Force two-norm initial, final = 0.139707 3.90962e-05 Force max component initial, final = 0.12291 2.94092e-05 Final line search alpha, max atom move = 1 2.94092e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37703 | 0.37703 | 0.37703 | 0.0 | 82.77 Neigh | 0.019016 | 0.019016 | 0.019016 | 0.0 | 4.17 Comm | 0.014146 | 0.014146 | 0.014146 | 0.0 | 3.11 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.11 Other | | 0.04471 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 502233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502233 -330.32598 -330.32598 202.72929 -2.4990197 52.405082 558.28181 -330.32598 0 502300 -330.32838 -330.32838 0.93480687 1.7041544 0.6196229 0.48064336 -330.32838 0 502400 -330.32843 -330.32843 1.0700915 3.1158099 -0.2115716 0.30603617 -330.32843 0 502500 -330.32843 -330.32843 -0.17509631 -0.15307011 -0.22562514 -0.14659369 -330.32843 0 502600 -330.32843 -330.32843 0.010492681 0.013855538 0.022674352 -0.0050518465 -330.32843 0 502700 -330.32843 -330.32843 0.017813435 0.019088252 0.044060254 -0.0097082013 -330.32843 0 502800 -330.32843 -330.32843 4.5115311e-05 0.00018642839 0.00020994707 -0.00026102953 -330.32843 0 502847 -330.32843 -330.32843 -7.7682361e-06 -1.2704736e-05 -1.383796e-05 3.2379874e-06 -330.32843 0 Loop time of 0.505511 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325975074 -330.328426003 -330.328426003 Force two-norm initial, final = 0.723033 3.48818e-08 Force max component initial, final = 0.691576 1.7144e-08 Final line search alpha, max atom move = 1 1.7144e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42063 | 0.42063 | 0.42063 | 0.0 | 83.21 Neigh | 0.019676 | 0.019676 | 0.019676 | 0.0 | 3.89 Comm | 0.015821 | 0.015821 | 0.015821 | 0.0 | 3.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.04866 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 502847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502847 -330.27918 -330.27918 281.51331 -39.294068 82.067178 801.76683 -330.27918 0 502900 -330.28376 -330.28376 -0.45859663 -2.7289576 0.91447668 0.43869104 -330.28376 0 503000 -330.28384 -330.28384 0.23445059 0.2588914 -0.57213244 1.0165928 -330.28384 0 503100 -330.28385 -330.28385 0.32480686 0.2766212 0.19737391 0.50042546 -330.28385 0 503200 -330.28385 -330.28385 0.36105747 0.41963678 0.87042833 -0.2068927 -330.28385 0 503300 -330.28385 -330.28385 -0.001679709 -0.03472101 0.035719738 -0.0060378548 -330.28385 0 503400 -330.28385 -330.28385 0.0069200016 0.072800013 -0.021723713 -0.030316296 -330.28385 0 503500 -330.28385 -330.28385 0.0028685494 0.0014829018 0.0043945582 0.0027281883 -330.28385 0 503580 -330.28385 -330.28385 -0.003088855 -0.0040108997 -0.0033640141 -0.0018916512 -330.28385 0 Loop time of 0.615411 on 1 procs for 733 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 = -330.279177019 -330.283846149 -330.283846149 Force two-norm initial, final = 1.04005 6.91927e-06 Force max component initial, final = 0.993335 4.97141e-06 Final line search alpha, max atom move = 1 4.97141e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50869 | 0.50869 | 0.50869 | 0.0 | 82.66 Neigh | 0.026969 | 0.026969 | 0.026969 | 0.0 | 4.38 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 3.14 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.12 Other | | 0.05951 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503580 -330.22063 -330.22063 310.54329 -78.034295 97.254853 912.40931 -330.22063 0 503600 -330.226 -330.226 14.15524 0.16364809 55.91408 -13.612008 -330.226 0 503700 -330.22643 -330.22643 1.4142128 9.4405569 10.127781 -15.325699 -330.22643 0 503800 -330.22645 -330.22645 -0.94041808 -1.012847 -0.32941631 -1.4789909 -330.22645 0 503900 -330.22645 -330.22645 0.091419897 0.18881005 -0.14884146 0.2342911 -330.22645 0 504000 -330.22645 -330.22645 -0.011920114 -0.014717329 -0.012291835 -0.0087511785 -330.22645 0 504100 -330.22645 -330.22645 -1.5340287e-05 -1.3974078e-05 -1.2818249e-05 -1.9228533e-05 -330.22645 0 504200 -330.22645 -330.22645 -5.92112e-08 3.8267817e-08 -9.8614956e-08 -1.1728646e-07 -330.22645 0 504233 -330.22645 -330.22645 5.123196e-08 1.1877686e-07 -3.6125565e-09 3.8531575e-08 -330.22645 0 Loop time of 0.583171 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 = -330.220630814 -330.226446747 -330.226446747 Force two-norm initial, final = 1.18675 1.55298e-10 Force max component initial, final = 1.13063 1.47255e-10 Final line search alpha, max atom move = 1 1.47255e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47224 | 0.47224 | 0.47224 | 0.0 | 80.98 Neigh | 0.035704 | 0.035704 | 0.035704 | 0.0 | 6.12 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.24 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.12 Other | | 0.05552 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 93 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 : 504233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504233 -330.15698 -330.15698 318.025 -96.987305 107.77465 943.28765 -330.15698 0 504300 -330.16288 -330.16288 4.5298554 3.8438268 4.0528912 5.6928482 -330.16288 0 504400 -330.16294 -330.16294 -0.58653701 1.1586612 -0.12364896 -2.7946233 -330.16294 0 504500 -330.16294 -330.16294 1.3198272 1.5918653 0.88790825 1.4797081 -330.16294 0 504600 -330.16294 -330.16294 -0.002210651 -0.0060691262 -0.0044467972 0.0038839705 -330.16294 0 504610 -330.16294 -330.16294 -0.0025890619 -0.0020450118 -0.0056675162 -5.4657716e-05 -330.16294 0 Loop time of 0.341116 on 1 procs for 377 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.156975498 -330.162941801 -330.162941801 Force two-norm initial, final = 1.22888 1.1377e-05 Force max component initial, final = 1.16913 7.02557e-06 Final line search alpha, max atom move = 1 7.02557e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26596 | 0.26596 | 0.26596 | 0.0 | 77.97 Neigh | 0.031656 | 0.031656 | 0.031656 | 0.0 | 9.28 Comm | 0.011473 | 0.011473 | 0.011473 | 0.0 | 3.36 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.11 Other | | 0.03158 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 504610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504610 -330.09358 -330.09358 305.04344 -101.01484 105.89787 910.24731 -330.09358 0 504700 -330.099 -330.099 -11.911669 -26.910336 7.1571596 -15.98183 -330.099 0 504800 -330.09904 -330.09904 0.25396088 0.85413139 -0.23120784 0.13895909 -330.09904 0 504900 -330.09904 -330.09904 -0.012790199 -0.024485154 0.017741667 -0.03162711 -330.09904 0 504968 -330.09904 -330.09904 0.0046908948 0.0071524758 -0.0061507998 0.013071009 -330.09904 0 Loop time of 0.348386 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.093584652 -330.099044816 -330.099044816 Force two-norm initial, final = 1.18642 4.47662e-05 Force max component initial, final = 1.12842 1.62011e-05 Final line search alpha, max atom move = 1 1.62011e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26099 | 0.26099 | 0.26099 | 0.0 | 74.92 Neigh | 0.043531 | 0.043531 | 0.043531 | 0.0 | 12.49 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 3.49 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.10 Other | | 0.03129 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504968 -330.03467 -330.03467 290.94107 -79.036981 106.89108 844.96912 -330.03467 0 505000 -330.03899 -330.03899 -46.422626 -35.514632 -79.260686 -24.492561 -330.03899 0 505100 -330.03919 -330.03919 -5.9458113 -18.443461 -2.7904865 3.3965138 -330.03919 0 505200 -330.03919 -330.03919 -0.83445046 -2.3262174 -0.75171832 0.57458429 -330.03919 0 505300 -330.03919 -330.03919 -0.71216275 -2.0055645 0.42623195 -0.55715569 -330.03919 0 505400 -330.03919 -330.03919 0.023536128 -0.06909388 0.11050596 0.029196299 -330.03919 0 505500 -330.03919 -330.03919 0.011248668 -0.039616984 0.0072589483 0.066104041 -330.03919 0 505600 -330.03919 -330.03919 0.0078905487 0.0064688089 0.013063895 0.0041389419 -330.03919 0 505618 -330.03919 -330.03919 -0.0014232756 -0.0034560983 0.009188241 -0.010001969 -330.03919 0 Loop time of 0.581624 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034666038 -330.039193497 -330.039193497 Force two-norm initial, final = 1.09965 1.76272e-05 Force max component initial, final = 1.04773 1.24003e-05 Final line search alpha, max atom move = 1 1.24003e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45925 | 0.45925 | 0.45925 | 0.0 | 78.96 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 8.16 Comm | 0.01942 | 0.01942 | 0.01942 | 0.0 | 3.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05467 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505618 -329.9832 -329.9832 257.91639 -60.030956 94.878415 738.9017 -329.9832 0 505700 -329.98661 -329.98661 5.1652448 7.9332956 15.580374 -8.0179349 -329.98661 0 505800 -329.98664 -329.98664 0.60271274 0.68093453 -0.055518446 1.1827221 -329.98664 0 505900 -329.98664 -329.98664 0.42597871 0.29725296 -0.093882174 1.0745653 -329.98664 0 506000 -329.98664 -329.98664 -0.27450196 -0.67021846 -0.049753324 -0.1035341 -329.98664 0 506100 -329.98664 -329.98664 -0.089826758 0.16083382 -0.2383187 -0.19199539 -329.98664 0 506200 -329.98664 -329.98664 -0.20679093 -0.17623706 -0.21850698 -0.22562874 -329.98664 0 506300 -329.98664 -329.98664 -0.014742364 -0.015964332 -0.026721837 -0.0015409218 -329.98664 0 506400 -329.98664 -329.98664 -0.0018054973 -0.0035105061 -0.0034456957 0.0015397098 -329.98664 0 506500 -329.98664 -329.98664 -7.7728875e-06 -0.00013993171 -9.4140639e-05 0.00021075369 -329.98664 0 506600 -329.98664 -329.98664 -1.7321125e-05 -0.00010880234 0.00013127552 -7.4436553e-05 -329.98664 0 506700 -329.98664 -329.98664 1.5824378e-06 4.2665671e-06 4.3652421e-06 -3.8844958e-06 -329.98664 0 506785 -329.98664 -329.98664 -2.7674708e-09 -1.4617264e-08 -1.8080118e-09 8.1228633e-09 -329.98664 0 Loop time of 0.988195 on 1 procs for 1167 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.983195704 -329.986637581 -329.986637581 Force two-norm initial, final = 0.960339 3.88356e-11 Force max component initial, final = 0.916406 1.81348e-11 Final line search alpha, max atom move = 1 1.81348e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83649 | 0.83649 | 0.83649 | 0.0 | 84.65 Neigh | 0.020034 | 0.020034 | 0.020034 | 0.0 | 2.03 Comm | 0.03027 | 0.03027 | 0.03027 | 0.0 | 3.06 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.03 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.12 Other | | 0.09993 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 506785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506785 -329.94091 -329.94091 214.22655 -45.616457 78.541962 609.75416 -329.94091 0 506800 -329.94294 -329.94294 59.026724 23.114101 90.89414 63.071932 -329.94294 0 506900 -329.9432 -329.9432 0.12232474 -0.45069385 -0.33411653 1.1517846 -329.9432 0 507000 -329.9432 -329.9432 0.28301096 -0.22795546 0.16746519 0.90952314 -329.9432 0 507100 -329.9432 -329.9432 -0.039365527 -0.37291646 -0.39855524 0.65337511 -329.9432 0 507200 -329.9432 -329.9432 0.019325637 0.039221918 0.014999551 0.0037554414 -329.9432 0 507300 -329.9432 -329.9432 0.0019915081 0.00037823533 0.005370715 0.00022557407 -329.9432 0 507381 -329.9432 -329.9432 -1.9511198e-05 0.00049599964 -0.00014252281 -0.00041201042 -329.9432 0 Loop time of 0.49273 on 1 procs for 596 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 = -329.94090845 -329.94320075 -329.94320075 Force two-norm initial, final = 0.791502 1.05605e-06 Force max component initial, final = 0.756392 6.15445e-07 Final line search alpha, max atom move = 1 6.15445e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40724 | 0.40724 | 0.40724 | 0.0 | 82.65 Neigh | 0.02177 | 0.02177 | 0.02177 | 0.0 | 4.42 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 3.18 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.04732 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507381 -329.90844 -329.90844 166.06005 -26.896386 59.743148 465.33338 -329.90844 0 507400 -329.90966 -329.90966 -7.7390758 -12.822633 4.7053224 -15.099917 -329.90966 0 507500 -329.90975 -329.90975 4.5972608 -1.0966827 10.991896 3.8965692 -329.90975 0 507600 -329.90975 -329.90975 -0.6872013 -0.14619808 -0.58164702 -1.3337588 -329.90975 0 507700 -329.90975 -329.90975 -0.5696524 -0.66767785 -1.4905502 0.44927087 -329.90975 0 507800 -329.90975 -329.90975 -0.023129024 -0.071754472 -0.0054678536 0.0078352549 -329.90975 0 507900 -329.90975 -329.90975 -0.0048555199 0.011194391 -0.0089856855 -0.016775265 -329.90975 0 508000 -329.90975 -329.90975 0.0012838654 0.021778702 0.022285703 -0.040212809 -329.90975 0 508100 -329.90975 -329.90975 0.00085089544 -0.0079140857 -0.01499427 0.025461042 -329.90975 0 508200 -329.90975 -329.90975 0.0042027704 0.0030505803 0.0063229604 0.0032347704 -329.90975 0 508300 -329.90975 -329.90975 1.0336409e-05 -4.5711234e-05 8.6978937e-05 -1.0258478e-05 -329.90975 0 508352 -329.90975 -329.90975 4.127111e-07 -7.7344162e-07 7.0819486e-06 -5.0703737e-06 -329.90975 0 Loop time of 0.826267 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908444261 -329.909753348 -329.909753348 Force two-norm initial, final = 0.602737 1.20291e-08 Force max component initial, final = 0.577339 8.78771e-09 Final line search alpha, max atom move = 1 8.78771e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 83.57 Neigh | 0.026263 | 0.026263 | 0.026263 | 0.0 | 3.18 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 3.12 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.12 Other | | 0.08244 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 508352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508352 -329.88648 -329.88648 115.72632 -3.0447103 38.260854 311.96281 -329.88648 0 508400 -329.88705 -329.88705 4.1984482 7.4607553 -0.14370567 5.2782949 -329.88705 0 508500 -329.88707 -329.88707 0.1393108 0.75967419 -0.67440218 0.3326604 -329.88707 0 508600 -329.88707 -329.88707 -0.64935961 -1.0759659 -0.70862029 -0.16349268 -329.88707 0 508700 -329.88707 -329.88707 -0.36909012 -0.44545124 -0.50572179 -0.15609734 -329.88707 0 508800 -329.88707 -329.88707 -0.038466522 -0.274305 0.066229619 0.092675814 -329.88707 0 508900 -329.88707 -329.88707 -3.5204049e-05 1.1347387e-05 6.3950504e-05 -0.00018091004 -329.88707 0 509000 -329.88707 -329.88707 -1.6054272e-05 -0.00018328124 0.00022507644 -8.9958025e-05 -329.88707 0 509100 -329.88707 -329.88707 4.9850664e-09 -9.3010127e-08 1.7677313e-07 -6.88078e-08 -329.88707 0 509138 -329.88707 -329.88707 2.9776338e-09 3.8826852e-09 3.7781986e-09 1.2720175e-09 -329.88707 0 Loop time of 0.629568 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886475776 -329.887069708 -329.887069708 Force two-norm initial, final = 0.40277 1.35194e-11 Force max component initial, final = 0.387104 4.81848e-12 Final line search alpha, max atom move = 1 4.81848e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53112 | 0.53112 | 0.53112 | 0.0 | 84.36 Neigh | 0.015174 | 0.015174 | 0.015174 | 0.0 | 2.41 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 3.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.12 Other | | 0.06232 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 509138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509138 -329.87581 -329.87581 60.664926 9.0734242 18.607007 154.31435 -329.87581 0 509200 -329.87596 -329.87596 0.15062324 0.30609963 -0.36826482 0.51403491 -329.87596 0 509300 -329.87596 -329.87596 -0.63611465 -0.63476889 -1.1299672 -0.14360781 -329.87596 0 509400 -329.87596 -329.87596 -0.15361592 -0.15130556 -0.23787705 -0.071665157 -329.87596 0 509500 -329.87596 -329.87596 0.28052005 0.18666835 0.40014656 0.25474525 -329.87596 0 509600 -329.87596 -329.87596 -0.38767316 0.054793479 -0.83328302 -0.38452992 -329.87596 0 509700 -329.87596 -329.87596 -0.024765514 0.025319317 -0.082569965 -0.017045892 -329.87596 0 509775 -329.87596 -329.87596 0.0021315946 0.0013360206 0.0017549311 0.003303832 -329.87596 0 Loop time of 0.509682 on 1 procs for 637 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 = -329.87581292 -329.875959807 -329.875959807 Force two-norm initial, final = 0.199261 1.06352e-05 Force max component initial, final = 0.191503 4.1e-06 Final line search alpha, max atom move = 1 4.1e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43292 | 0.43292 | 0.43292 | 0.0 | 84.94 Neigh | 0.0096374 | 0.0096374 | 0.0096374 | 0.0 | 1.89 Comm | 0.015719 | 0.015719 | 0.015719 | 0.0 | 3.08 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.05063 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 509775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509775 -329.87684 -329.87684 -3.8486601 -1.1264197 -0.60375659 -9.8158039 -329.87684 0 509800 -329.87685 -329.87685 1.0477471 1.3421868 0.53667009 1.2643843 -329.87685 0 509900 -329.87685 -329.87685 0.4386757 -0.042666384 0.3231607 1.0355328 -329.87685 0 510000 -329.87685 -329.87685 0.57486401 0.9555176 1.0017745 -0.23270004 -329.87685 0 510100 -329.87685 -329.87685 0.24231945 -0.12984312 0.37473277 0.48206869 -329.87685 0 510200 -329.87685 -329.87685 -0.25027092 -0.14224185 -0.21834336 -0.39022754 -329.87685 0 510300 -329.87685 -329.87685 -0.27662565 -0.17014382 -0.40456223 -0.2551709 -329.87685 0 510400 -329.87685 -329.87685 0.021974766 -0.044199662 0.054580676 0.055543284 -329.87685 0 510500 -329.87685 -329.87685 -0.0022007638 0.0020098591 -0.0011061611 -0.0075059894 -329.87685 0 510600 -329.87685 -329.87685 -0.0011492015 -0.00029540798 -0.00086088336 -0.002291313 -329.87685 0 510700 -329.87685 -329.87685 0.0012971357 0.00080339986 0.0011490979 0.0019389094 -329.87685 0 510800 -329.87685 -329.87685 -4.9820359e-05 -6.0242033e-05 -4.1290817e-05 -4.7928227e-05 -329.87685 0 510900 -329.87685 -329.87685 6.3456784e-07 5.892896e-07 5.4795897e-07 7.6645494e-07 -329.87685 0 510954 -329.87685 -329.87685 -5.6573051e-09 -4.023196e-09 -5.2705839e-09 -7.6781355e-09 -329.87685 0 Loop time of 0.967591 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876837044 -329.876854038 -329.876854038 Force two-norm initial, final = 0.0214472 5.60294e-11 Force max component initial, final = 0.012182 1.43697e-11 Final line search alpha, max atom move = 1 1.43697e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82954 | 0.82954 | 0.82954 | 0.0 | 85.73 Neigh | 0.0061889 | 0.0061889 | 0.0061889 | 0.0 | 0.64 Comm | 0.02965 | 0.02965 | 0.02965 | 0.0 | 3.06 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.12 Other | | 0.1008 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 510954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510954 -329.88934 -329.88934 -65.047888 -6.2904576 -19.58585 -169.26736 -329.88934 0 511000 -329.88956 -329.88956 -0.11704806 -2.0741695 7.7917416 -6.0687162 -329.88956 0 511100 -329.88957 -329.88957 0.075041555 -0.0027877446 0.35003672 -0.12212431 -329.88957 0 511200 -329.88957 -329.88957 -0.033076128 -0.027004564 0.055438985 -0.1276628 -329.88957 0 511300 -329.88957 -329.88957 0.020917253 0.059385157 -0.016348733 0.019715335 -329.88957 0 511322 -329.88957 -329.88957 -0.050614281 0.020749865 -0.031531781 -0.14106093 -329.88957 0 Loop time of 0.309379 on 1 procs for 368 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.8893408 -329.889565936 -329.889565936 Force two-norm initial, final = 0.220751 0.000181678 Force max component initial, final = 0.21007 0.000175065 Final line search alpha, max atom move = 1 0.000175065 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25671 | 0.25671 | 0.25671 | 0.0 | 82.98 Neigh | 0.011887 | 0.011887 | 0.011887 | 0.0 | 3.84 Comm | 0.0097857 | 0.0097857 | 0.0097857 | 0.0 | 3.16 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.12 Other | | 0.03056 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511322 -329.91267 -329.91267 -116.89193 9.3190441 -39.303226 -320.69162 -329.91267 0 511400 -329.91339 -329.91339 0.085189367 0.036678625 3.2092195 -2.99033 -329.91339 0 511500 -329.9134 -329.9134 -0.27385248 -0.023246532 -0.20232042 -0.59599049 -329.9134 0 511600 -329.9134 -329.9134 -0.62405753 -0.40472084 0.093945296 -1.561397 -329.9134 0 511700 -329.9134 -329.9134 -0.084459946 0.16858276 -0.24355809 -0.1784045 -329.9134 0 511800 -329.9134 -329.9134 -0.1591039 -0.1461094 -0.10871607 -0.22248624 -329.9134 0 511853 -329.9134 -329.9134 0.0077142705 0.0076510379 0.0054056561 0.010086117 -329.9134 0 Loop time of 0.426558 on 1 procs for 531 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 = -329.912670666 -329.913398159 -329.913398159 Force two-norm initial, final = 0.416313 1.76889e-05 Force max component initial, final = 0.397973 1.2517e-05 Final line search alpha, max atom move = 1 1.2517e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35631 | 0.35631 | 0.35631 | 0.0 | 83.53 Neigh | 0.014213 | 0.014213 | 0.014213 | 0.0 | 3.33 Comm | 0.013664 | 0.013664 | 0.013664 | 0.0 | 3.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.04172 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 511853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511853 -329.94608 -329.94608 -166.39508 26.774792 -59.644868 -466.31516 -329.94608 0 511900 -329.94754 -329.94754 13.92027 14.391581 15.825798 11.543432 -329.94754 0 512000 -329.94758 -329.94758 0.24751988 0.20760374 0.25276885 0.28218704 -329.94758 0 512100 -329.94758 -329.94758 -0.49055334 -1.1058436 0.049961003 -0.41577744 -329.94758 0 512200 -329.94758 -329.94758 -0.22322454 -0.022902853 -0.12672041 -0.52005035 -329.94758 0 512300 -329.94758 -329.94758 -0.081296516 -0.075301531 -0.07022515 -0.098362868 -329.94758 0 512400 -329.94758 -329.94758 -0.024802404 -0.032274395 -0.014439735 -0.027693083 -329.94758 0 512500 -329.94758 -329.94758 -0.020941716 -0.0070261036 0.011842988 -0.067642032 -329.94758 0 512600 -329.94758 -329.94758 0.0045767473 0.00017824081 0.0072937775 0.0062582237 -329.94758 0 512700 -329.94758 -329.94758 -0.0028431278 -0.00029072921 -0.002706804 -0.0055318504 -329.94758 0 512800 -329.94758 -329.94758 8.4062252e-05 0.00010482122 4.7622222e-05 9.9743308e-05 -329.94758 0 512900 -329.94758 -329.94758 -2.1229321e-06 -2.0327258e-06 -1.6844734e-06 -2.6515969e-06 -329.94758 0 512968 -329.94758 -329.94758 9.1245441e-08 2.6613773e-07 -1.4408071e-07 1.5167929e-07 -329.94758 0 Loop time of 0.911981 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946084017 -329.947583596 -329.947583596 Force two-norm initial, final = 0.605289 4.2615e-10 Force max component initial, final = 0.578629 3.3017e-10 Final line search alpha, max atom move = 1 3.3017e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76728 | 0.76728 | 0.76728 | 0.0 | 84.13 Neigh | 0.023115 | 0.023115 | 0.023115 | 0.0 | 2.53 Comm | 0.028555 | 0.028555 | 0.028555 | 0.0 | 3.13 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.12 Other | | 0.09171 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 512968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512968 -329.98912 -329.98912 -217.34257 31.72781 -79.928576 -603.82693 -329.98912 0 513000 -329.99154 -329.99154 6.1373513 7.0295287 10.997642 0.38488287 -329.99154 0 513100 -329.99165 -329.99165 -1.7629521 -1.6440203 -1.2473108 -2.3975252 -329.99165 0 513200 -329.99165 -329.99165 -0.79026516 -1.5831528 -1.0985824 0.31093975 -329.99165 0 513300 -329.99165 -329.99165 -0.49670988 -0.75311802 0.096873089 -0.83388472 -329.99165 0 513400 -329.99165 -329.99165 -0.040962242 -0.047365751 0.46295786 -0.53847884 -329.99165 0 513500 -329.99165 -329.99165 -0.14167913 -0.17660856 -0.22178385 -0.026644987 -329.99165 0 513600 -329.99165 -329.99165 -0.089126717 -0.093464174 -0.10602358 -0.067892396 -329.99165 0 513700 -329.99165 -329.99165 -0.00920797 0.0072584849 0.039007496 -0.073889891 -329.99165 0 513800 -329.99165 -329.99165 -7.2703279e-05 0.00020423957 -0.00023019944 -0.00019214996 -329.99165 0 513900 -329.99165 -329.99165 -2.0714461e-05 -5.0657972e-06 -2.9092882e-05 -2.7984703e-05 -329.99165 0 514000 -329.99165 -329.99165 -4.4200157e-07 -1.1086354e-06 4.9139853e-07 -7.0876788e-07 -329.99165 0 514056 -329.99165 -329.99165 -8.2442019e-08 -1.4195428e-07 -1.5653214e-07 5.1160367e-08 -329.99165 0 Loop time of 0.911335 on 1 procs for 1088 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989124187 -329.991648917 -329.991648917 Force two-norm initial, final = 0.783006 6.32178e-10 Force max component initial, final = 0.749155 1.94172e-10 Final line search alpha, max atom move = 1 1.94172e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7683 | 0.7683 | 0.7683 | 0.0 | 84.31 Neigh | 0.020379 | 0.020379 | 0.020379 | 0.0 | 2.24 Comm | 0.028405 | 0.028405 | 0.028405 | 0.0 | 3.12 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.12 Other | | 0.09289 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 514056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514056 -330.04127 -330.04127 -256.39709 42.844907 -90.6428 -721.39338 -330.04127 0 514100 -330.04486 -330.04486 5.8199969 8.9602592 6.0903437 2.4093876 -330.04486 0 514200 -330.04497 -330.04497 -0.29763116 0.62008725 -1.0429997 -0.46998106 -330.04497 0 514300 -330.04498 -330.04498 -0.35807545 -0.67297897 -0.45499729 0.053749905 -330.04498 0 514400 -330.04498 -330.04498 -0.34508466 -0.53179963 -0.59938281 0.095928458 -330.04498 0 514500 -330.04498 -330.04498 0.30365099 0.13080204 0.72040451 0.059746426 -330.04498 0 514600 -330.04498 -330.04498 0.11819264 -0.10259593 0.14956237 0.30761147 -330.04498 0 514700 -330.04498 -330.04498 0.082948051 0.042308622 -0.063053109 0.26958864 -330.04498 0 514800 -330.04498 -330.04498 -0.0038919495 0.024046947 0.011300664 -0.04702346 -330.04498 0 514900 -330.04498 -330.04498 -0.0076097568 -0.014924873 0.016684798 -0.024589195 -330.04498 0 514955 -330.04498 -330.04498 0.0039220378 0.0048221628 0.004883358 0.0020605926 -330.04498 0 Loop time of 0.774517 on 1 procs for 899 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041274557 -330.044976813 -330.044976813 Force two-norm initial, final = 0.934531 8.94424e-06 Force max component initial, final = 0.894849 6.05625e-06 Final line search alpha, max atom move = 1 6.05625e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63908 | 0.63908 | 0.63908 | 0.0 | 82.51 Neigh | 0.03149 | 0.03149 | 0.03149 | 0.0 | 4.07 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 3.18 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.19 Other | | 0.07762 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514955 -330.10105 -330.10105 -280.65241 62.369585 -95.697939 -808.62888 -330.10105 0 515000 -330.10564 -330.10564 21.799971 12.084652 -9.6761697 62.99143 -330.10564 0 515100 -330.10579 -330.10579 -0.11301221 1.8363221 -0.93570461 -1.2396541 -330.10579 0 515200 -330.10579 -330.10579 -0.59069419 -0.99819692 0.1388623 -0.91274795 -330.10579 0 515300 -330.10579 -330.10579 -0.021912104 -0.10502435 -0.010655696 0.049943739 -330.10579 0 515400 -330.10579 -330.10579 -0.050591394 -0.083864538 -0.05530793 -0.012601713 -330.10579 0 515500 -330.10579 -330.10579 0.017172196 0.023121755 0.017893614 0.01050122 -330.10579 0 515511 -330.10579 -330.10579 0.0018047175 0.0038506861 0.0057606332 -0.0041971668 -330.10579 0 Loop time of 0.505241 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.101045935 -330.105790233 -330.105790233 Force two-norm initial, final = 1.04768 1.36862e-05 Force max component initial, final = 1.00283 7.14257e-06 Final line search alpha, max atom move = 1 7.14257e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40618 | 0.40618 | 0.40618 | 0.0 | 80.39 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 6.27 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 3.29 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.13 Other | | 0.04994 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515511 -330.16521 -330.16521 -290.14261 77.688619 -97.409414 -850.70703 -330.16521 0 515600 -330.17063 -330.17063 -12.095806 6.6293091 -16.297624 -26.619105 -330.17063 0 515700 -330.17069 -330.17069 2.4513165 0.8832166 3.5683015 2.9024313 -330.17069 0 515800 -330.17069 -330.17069 -3.2512317 -1.6655315 -3.3884714 -4.6996921 -330.17069 0 515900 -330.17069 -330.17069 0.015165323 -0.012426278 0.0070437349 0.050878511 -330.17069 0 515924 -330.17069 -330.17069 0.09512857 0.09008145 0.10332492 0.091979339 -330.17069 0 Loop time of 0.38204 on 1 procs for 413 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165208754 -330.170694039 -330.170694039 Force two-norm initial, final = 1.10352 0.000206637 Force max component initial, final = 1.05476 0.000128082 Final line search alpha, max atom move = 1 0.000128082 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28868 | 0.28868 | 0.28868 | 0.0 | 75.56 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 11.63 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 3.48 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.11 Other | | 0.03509 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515924 -330.22906 -330.22906 -281.19318 83.972872 -91.330254 -836.22217 -330.22906 0 516000 -330.23461 -330.23461 0.56652624 1.268865 -2.9058803 3.336594 -330.23461 0 516100 -330.23467 -330.23467 -6.7305969 -3.3890649 -5.9273758 -10.87535 -330.23467 0 516200 -330.23467 -330.23467 -0.06559996 -0.10434478 -0.60164616 0.50919106 -330.23467 0 516300 -330.23467 -330.23467 0.025045969 0.0618516 0.034117978 -0.020831671 -330.23467 0 516400 -330.23467 -330.23467 -0.068460728 -0.079188203 -0.074131544 -0.052062435 -330.23467 0 516500 -330.23467 -330.23467 0.0076390319 0.004520916 0.016324325 0.0020718547 -330.23467 0 516600 -330.23467 -330.23467 -0.030787208 -0.031162519 -0.036270429 -0.024928676 -330.23467 0 516700 -330.23467 -330.23467 -4.0823322e-06 0.00015135133 -0.00010336017 -6.0238155e-05 -330.23467 0 516800 -330.23467 -330.23467 4.3704328e-06 -4.056834e-06 1.3394502e-05 3.7736301e-06 -330.23467 0 516852 -330.23467 -330.23467 1.3591651e-08 1.1267429e-07 2.300766e-08 -9.4906998e-08 -330.23467 0 Loop time of 0.810257 on 1 procs for 928 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.229058591 -330.234671823 -330.234671823 Force two-norm initial, final = 1.08661 2.00292e-10 Force max component initial, final = 1.03655 1.39596e-10 Final line search alpha, max atom move = 1 1.39596e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66074 | 0.66074 | 0.66074 | 0.0 | 81.55 Neigh | 0.042358 | 0.042358 | 0.042358 | 0.0 | 5.23 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 3.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.12 Other | | 0.07978 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516852 -330.28619 -330.28619 -254.1886 72.833835 -83.229437 -752.17019 -330.28619 0 516900 -330.29102 -330.29102 2.8021174 11.759221 1.105442 -4.4583111 -330.29102 0 517000 -330.29113 -330.29113 -9.3183251 -8.6342639 -13.737044 -5.5836677 -330.29113 0 517100 -330.29114 -330.29114 0.57690375 -0.11304815 0.73846033 1.1052991 -330.29114 0 517200 -330.29114 -330.29114 0.30343032 0.3406267 0.50101612 0.068648118 -330.29114 0 517300 -330.29114 -330.29114 0.023039938 -0.0062936979 0.077165724 -0.0017522129 -330.29114 0 517400 -330.29114 -330.29114 0.0086208405 -0.0041506963 0.013311707 0.016701511 -330.29114 0 517500 -330.29114 -330.29114 0.0069055694 0.011825772 0.0094230434 -0.00053210672 -330.29114 0 517600 -330.29114 -330.29114 6.2105895e-05 -0.00017562715 0.00023407856 0.00012786627 -330.29114 0 517700 -330.29114 -330.29114 -6.1341736e-07 -7.6289969e-07 -5.5814664e-07 -5.1920575e-07 -330.29114 0 517756 -330.29114 -330.29114 -2.494459e-09 -1.506495e-09 4.4309904e-10 -6.4199812e-09 -330.29114 0 Loop time of 0.760211 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.286188556 -330.291137917 -330.291137917 Force two-norm initial, final = 0.978698 1.24036e-11 Force max component initial, final = 0.932151 7.95798e-12 Final line search alpha, max atom move = 1 7.95798e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61478 | 0.61478 | 0.61478 | 0.0 | 80.87 Neigh | 0.045345 | 0.045345 | 0.045345 | 0.0 | 5.96 Comm | 0.025348 | 0.025348 | 0.025348 | 0.0 | 3.33 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.13 Other | | 0.07358 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517756 -330.32912 -330.32912 -198.39555 54.928804 -65.275223 -584.84023 -330.32912 0 517800 -330.33234 -330.33234 40.61033 30.14012 73.032706 18.658165 -330.33234 0 517900 -330.33247 -330.33247 1.6349341 0.92976861 -2.6810141 6.6560478 -330.33247 0 518000 -330.33248 -330.33248 1.2063376 1.3144064 2.4043945 -0.099788231 -330.33248 0 518100 -330.33248 -330.33248 1.1635549 1.348951 -0.36839203 2.5101057 -330.33248 0 518200 -330.33248 -330.33248 0.011391627 0.238163 0.24316163 -0.44714975 -330.33248 0 518300 -330.33248 -330.33248 0.0074657995 -0.026282488 0.030378469 0.018301418 -330.33248 0 518400 -330.33248 -330.33248 0.00035455078 0.00037976557 0.0033011213 -0.0026172345 -330.33248 0 518481 -330.33248 -330.33248 -1.3611152e-05 -2.0396248e-05 -7.1778206e-06 -1.3259388e-05 -330.33248 0 Loop time of 0.59506 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.329119582 -330.332476367 -330.332476367 Force two-norm initial, final = 0.762335 3.26337e-08 Force max component initial, final = 0.724629 2.52608e-08 Final line search alpha, max atom move = 1 2.52608e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48384 | 0.48384 | 0.48384 | 0.0 | 81.31 Neigh | 0.033286 | 0.033286 | 0.033286 | 0.0 | 5.59 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 3.26 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.05772 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518481 -330.35047 -330.35047 -101.76984 37.011332 -40.070386 -302.25048 -330.35047 0 518500 -330.35145 -330.35145 17.067952 18.580323 69.135875 -36.512341 -330.35145 0 518600 -330.35159 -330.35159 0.13515409 3.0281993 -4.3319672 1.7092302 -330.35159 0 518700 -330.3516 -330.3516 0.047743557 0.071163114 0.2071967 -0.13512914 -330.3516 0 518800 -330.3516 -330.3516 0.10793123 -0.018530044 0.21703098 0.12529276 -330.3516 0 518900 -330.3516 -330.3516 -0.012710347 -0.0070134124 -0.013037358 -0.018080269 -330.3516 0 518905 -330.3516 -330.3516 0.023519175 -0.014365637 0.047727491 0.037195669 -330.3516 0 Loop time of 0.377667 on 1 procs for 424 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 = -330.350473136 -330.351597246 -330.351597246 Force two-norm initial, final = 0.398289 7.80635e-05 Force max component initial, final = 0.374432 5.91217e-05 Final line search alpha, max atom move = 1 5.91217e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30364 | 0.30364 | 0.30364 | 0.0 | 80.40 Neigh | 0.023884 | 0.023884 | 0.023884 | 0.0 | 6.32 Comm | 0.012468 | 0.012468 | 0.012468 | 0.0 | 3.30 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.12 Other | | 0.03714 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518905 -330.34483 -330.34483 74.751658 53.521155 -0.10556398 170.83938 -330.34483 0 519000 -330.34529 -330.34529 -8.2953373 -3.4034915 -13.219179 -8.2633414 -330.34529 0 519100 -330.3453 -330.3453 -1.0776525 -1.9994343 -1.1099441 -0.12357926 -330.3453 0 519200 -330.3453 -330.3453 -0.72102413 -1.7887534 -0.27089195 -0.10342707 -330.3453 0 519300 -330.3453 -330.3453 -0.11534756 -0.021001591 -0.13729868 -0.1877424 -330.3453 0 519400 -330.3453 -330.3453 -0.034637707 -0.07014354 0.014175128 -0.047944711 -330.3453 0 519500 -330.3453 -330.3453 -0.015507532 -0.038271361 -0.016296388 0.0080451517 -330.3453 0 519600 -330.3453 -330.3453 -0.00031091562 -0.00052702581 -0.00055509987 0.00014937882 -330.3453 0 519700 -330.3453 -330.3453 2.4678831e-09 -5.9787226e-08 3.3324699e-08 3.3866176e-08 -330.3453 0 519776 -330.3453 -330.3453 1.2686061e-08 5.9671716e-09 1.0480144e-08 2.1610869e-08 -330.3453 0 Loop time of 0.711782 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344825814 -330.345299484 -330.345299484 Force two-norm initial, final = 0.23691 3.08126e-11 Force max component initial, final = 0.211617 2.67684e-11 Final line search alpha, max atom move = 1 2.67684e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59057 | 0.59057 | 0.59057 | 0.0 | 82.97 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 3.84 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 3.15 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.12 Other | | 0.07048 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519776 -330.31122 -330.31122 246.21853 54.85834 37.489173 646.30806 -330.31122 0 519800 -330.31425 -330.31425 9.5882344 7.9108448 -0.48567702 21.339535 -330.31425 0 519900 -330.31441 -330.31441 1.0761012 0.97324007 2.0823158 0.17274786 -330.31441 0 520000 -330.31442 -330.31442 1.4450313 2.0977659 -1.018286 3.2556141 -330.31442 0 520100 -330.31442 -330.31442 -0.5807339 -1.2236935 -0.6817307 0.16322254 -330.31442 0 520200 -330.31442 -330.31442 0.13522656 0.084711073 0.16449973 0.15646886 -330.31442 0 520300 -330.31442 -330.31442 0.094478761 0.045231126 0.039867657 0.1983375 -330.31442 0 520400 -330.31442 -330.31442 0.049494238 0.080514687 0.01133742 0.056630608 -330.31442 0 520500 -330.31442 -330.31442 0.0030375986 -0.006139033 0.0014325864 0.013819243 -330.31442 0 520600 -330.31442 -330.31442 -4.3770833e-06 0.0039031793 -0.0019614758 -0.0019548348 -330.31442 0 520700 -330.31442 -330.31442 -0.00025836842 3.6101428e-05 -0.00042852717 -0.00038267953 -330.31442 0 520800 -330.31442 -330.31442 -8.1298984e-05 -5.5280248e-05 -5.147748e-05 -0.00013713922 -330.31442 0 520900 -330.31442 -330.31442 -3.1319452e-07 7.4105118e-07 -1.515571e-06 -1.6506377e-07 -330.31442 0 520924 -330.31442 -330.31442 -5.8924007e-11 2.1151331e-09 -6.2323717e-08 6.0031812e-08 -330.31442 0 Loop time of 0.944014 on 1 procs for 1148 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31122312 -330.314419564 -330.314419564 Force two-norm initial, final = 0.837294 1.10047e-10 Force max component initial, final = 0.800625 7.72194e-11 Final line search alpha, max atom move = 1 7.72194e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78844 | 0.78844 | 0.78844 | 0.0 | 83.52 Neigh | 0.030343 | 0.030343 | 0.030343 | 0.0 | 3.21 Comm | 0.029761 | 0.029761 | 0.029761 | 0.0 | 3.15 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.03 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.13 Other | | 0.09404 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520924 -330.25819 -330.25819 316.62475 3.6887032 57.160508 889.02503 -330.25819 0 521000 -330.26377 -330.26377 1.8611078 9.9730967 1.0061189 -5.3958922 -330.26377 0 521100 -330.26384 -330.26384 0.81432581 0.15548095 1.9367649 0.35073161 -330.26384 0 521200 -330.26384 -330.26384 0.92449138 0.44509928 0.56199178 1.7663831 -330.26384 0 521300 -330.26384 -330.26384 0.45345253 1.1022543 0.40789545 -0.14979213 -330.26384 0 521400 -330.26384 -330.26384 0.050714434 0.087492736 0.0038808801 0.060769686 -330.26384 0 521500 -330.26384 -330.26384 0.032744901 0.0037800784 0.013952548 0.080502076 -330.26384 0 521600 -330.26384 -330.26384 0.01583074 0.021831835 0.013865844 0.011794542 -330.26384 0 521700 -330.26384 -330.26384 0.008030842 -0.022652202 0.068635863 -0.021891135 -330.26384 0 521800 -330.26384 -330.26384 0.0011388806 0.0020586781 0.0015341118 -0.00017614812 -330.26384 0 521900 -330.26384 -330.26384 5.8623827e-06 1.3159377e-05 5.5664984e-06 -1.1387273e-06 -330.26384 0 521977 -330.26384 -330.26384 -8.0683781e-07 -7.5459411e-07 -1.7422899e-06 7.6370605e-08 -330.26384 0 Loop time of 0.891871 on 1 procs for 1053 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258190966 -330.26383867 -330.26383867 Force two-norm initial, final = 1.14815 5.45688e-09 Force max component initial, final = 1.10149 2.15911e-09 Final line search alpha, max atom move = 1 2.15911e-09 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73967 | 0.73967 | 0.73967 | 0.0 | 82.93 Neigh | 0.034392 | 0.034392 | 0.034392 | 0.0 | 3.86 Comm | 0.028112 | 0.028112 | 0.028112 | 0.0 | 3.15 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.12 Other | | 0.08844 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521977 -330.19387 -330.19387 339.25373 -49.455309 66.813452 1000.403 -330.19387 0 522000 -330.20034 -330.20034 -145.32701 -198.44024 -216.66726 -20.873533 -330.20034 0 522100 -330.2007 -330.2007 -21.347313 -12.991171 -7.475803 -43.574966 -330.2007 0 522200 -330.20071 -330.20071 0.33794602 0.70181967 0.21564439 0.096373983 -330.20071 0 522300 -330.20071 -330.20071 0.244632 -0.13637069 0.16229191 0.70797478 -330.20071 0 522400 -330.20071 -330.20071 0.27512005 -0.042448165 0.65300829 0.21480003 -330.20071 0 522500 -330.20071 -330.20071 -0.041373262 -0.068099631 -0.015042173 -0.040977981 -330.20071 0 522600 -330.20071 -330.20071 -6.8110244e-05 -0.00055374553 0.0004767494 -0.00012733461 -330.20071 0 522700 -330.20071 -330.20071 -5.4173576e-08 -2.7603996e-07 -3.3116703e-07 4.4468626e-07 -330.20071 0 522733 -330.20071 -330.20071 3.3324127e-08 -8.1533407e-07 -9.4848499e-07 1.8637914e-06 -330.20071 0 Loop time of 0.632915 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 = -330.193873147 -330.200712433 -330.200712433 Force two-norm initial, final = 1.29366 2.82581e-09 Force max component initial, final = 1.23975 2.30915e-09 Final line search alpha, max atom move = 1 2.30915e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51346 | 0.51346 | 0.51346 | 0.0 | 81.13 Neigh | 0.037668 | 0.037668 | 0.037668 | 0.0 | 5.95 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 3.25 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.11 Other | | 0.06037 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522733 -330.12482 -330.12482 342.60039 -79.234375 76.881504 1030.1541 -330.12482 0 522800 -330.13179 -330.13179 -31.367574 -20.192183 -1.4413646 -72.469175 -330.13179 0 522900 -330.13183 -330.13183 0.57115771 2.6217096 -2.8025989 1.8943625 -330.13183 0 523000 -330.13183 -330.13183 -0.094242079 -0.066137137 -0.19808007 -0.018509028 -330.13183 0 523100 -330.13183 -330.13183 -0.0074262385 0.14675987 -0.01411469 -0.1549239 -330.13183 0 523200 -330.13183 -330.13183 -0.00018813602 0.0014611837 -0.00030831959 -0.0017172722 -330.13183 0 523210 -330.13183 -330.13183 -0.016943307 -0.018217611 -0.020267028 -0.012345282 -330.13183 0 Loop time of 0.431239 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.124818616 -330.131831981 -330.131831981 Force two-norm initial, final = 1.33405 3.71764e-05 Force max component initial, final = 1.27691 2.51267e-05 Final line search alpha, max atom move = 1 2.51267e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33652 | 0.33652 | 0.33652 | 0.0 | 78.03 Neigh | 0.038327 | 0.038327 | 0.038327 | 0.0 | 8.89 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 3.40 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.04112 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523210 -330.09191 -330.09191 178.38475 52.559326 -17.009446 499.60436 -330.09191 0 523300 -330.09357 -330.09357 4.2554131 -4.0446129 17.201817 -0.39096464 -330.09357 0 523400 -330.09359 -330.09359 0.022089706 0.066362248 0.025343654 -0.025436785 -330.09359 0 523500 -330.09359 -330.09359 -0.048031735 -0.094502413 -0.021792781 -0.027800011 -330.09359 0 523600 -330.09359 -330.09359 -0.030674151 -0.022947035 -0.028401849 -0.04067357 -330.09359 0 523700 -330.09359 -330.09359 -0.037387767 -0.040173066 -0.045333107 -0.026657129 -330.09359 0 523800 -330.09359 -330.09359 -0.00011866302 0.00099036118 0.0021266363 -0.0034729866 -330.09359 0 523900 -330.09359 -330.09359 0.0023595375 0.002680115 0.0024989545 0.0018995429 -330.09359 0 523946 -330.09359 -330.09359 2.7007489e-06 0.00015316396 -0.0001615536 1.6491884e-05 -330.09359 0 Loop time of 0.611275 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.091909332 -330.093586408 -330.093586408 Force two-norm initial, final = 0.647067 3.16696e-07 Force max component initial, final = 0.619425 2.00339e-07 Final line search alpha, max atom move = 1 2.00339e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51276 | 0.51276 | 0.51276 | 0.0 | 83.88 Neigh | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.05 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 3.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.12 Other | | 0.05992 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 523946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523946 -330.01542 -330.01542 346.99865 -75.489066 70.434121 1046.0509 -330.01542 0 524000 -330.02213 -330.02213 -28.823197 -21.460285 -47.046929 -17.962377 -330.02213 0 524100 -330.02227 -330.02227 -1.7940507 -2.6904292 -2.4109494 -0.28077365 -330.02227 0 524200 -330.02227 -330.02227 -0.90061671 -1.7421019 0.27826421 -1.2380125 -330.02227 0 524300 -330.02227 -330.02227 -1.8567879 -5.0395339 1.0752986 -1.6061285 -330.02227 0 524400 -330.02227 -330.02227 0.40515 0.21297462 0.26434574 0.73812965 -330.02227 0 524500 -330.02227 -330.02227 0.23077908 0.14605775 0.27036828 0.2759112 -330.02227 0 524600 -330.02227 -330.02227 0.15574679 0.10686485 0.14220114 0.21817439 -330.02227 0 524664 -330.02227 -330.02227 -0.060659518 -0.033833453 -0.049055368 -0.099089731 -330.02227 0 Loop time of 0.600623 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 = -330.015421142 -330.02227432 -330.02227432 Force two-norm initial, final = 1.35163 0.000169629 Force max component initial, final = 1.2971 0.000122847 Final line search alpha, max atom move = 1 0.000122847 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49233 | 0.49233 | 0.49233 | 0.0 | 81.97 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 5.27 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 3.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.05664 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524664 -329.95117 -329.95117 322.56943 -66.465338 70.530913 963.64271 -329.95117 0 524700 -329.95669 -329.95669 -38.352776 1.8866082 -134.56311 17.618173 -329.95669 0 524800 -329.9569 -329.9569 -6.9842034 -13.755196 -2.9962808 -4.2011329 -329.9569 0 524900 -329.9569 -329.9569 0.7035271 -0.0013723348 2.5085056 -0.39655195 -329.9569 0 525000 -329.9569 -329.9569 0.35884039 0.10104571 0.86782261 0.10765286 -329.9569 0 525100 -329.9569 -329.9569 0.029866604 0.67698536 0.099094534 -0.68648009 -329.9569 0 525200 -329.9569 -329.9569 -0.24682757 -0.013421952 -0.30288005 -0.42418072 -329.9569 0 525300 -329.9569 -329.9569 -0.05620538 -0.073234278 -0.048022708 -0.047359154 -329.9569 0 525400 -329.9569 -329.9569 0.0059862803 0.045522488 -0.024798619 -0.0027650279 -329.9569 0 525500 -329.9569 -329.9569 -0.0011941978 0.0063730195 -0.0021565849 -0.007799028 -329.9569 0 525600 -329.9569 -329.9569 5.3992427e-05 0.00045930653 -0.00026821928 -2.9109968e-05 -329.9569 0 525700 -329.9569 -329.9569 -2.4851816e-05 -4.7714186e-05 -2.369182e-06 -2.447208e-05 -329.9569 0 525800 -329.9569 -329.9569 1.9297844e-09 -9.3921109e-10 6.8575144e-09 -1.2895012e-10 -329.9569 0 525841 -329.9569 -329.9569 2.9504948e-09 9.9309295e-09 1.6322142e-09 -2.7116593e-09 -329.9569 0 Loop time of 0.976429 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951170193 -329.956903093 -329.956903093 Force two-norm initial, final = 1.24453 3.41435e-11 Force max component initial, final = 1.19522 1.23228e-11 Final line search alpha, max atom move = 1 1.23228e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81482 | 0.81482 | 0.81482 | 0.0 | 83.45 Neigh | 0.03735 | 0.03735 | 0.03735 | 0.0 | 3.83 Comm | 0.029822 | 0.029822 | 0.029822 | 0.0 | 3.05 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.03 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.11 Other | | 0.09308 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525841 -329.89571 -329.89571 290.59185 -52.122608 71.266559 852.63161 -329.89571 0 525900 -329.89998 -329.89998 -29.650015 -25.905912 -14.86563 -48.178504 -329.89998 0 526000 -329.90006 -329.90006 0.0031261859 -0.8537417 1.9331773 -1.0700571 -329.90006 0 526100 -329.90006 -329.90006 -0.26625856 -0.27243688 -0.039682807 -0.48665599 -329.90006 0 526200 -329.90006 -329.90006 -0.0016406307 0.05162899 -0.042474704 -0.014076178 -329.90006 0 526300 -329.90006 -329.90006 -0.1062026 -0.16701308 -0.090875399 -0.060719327 -329.90006 0 526400 -329.90006 -329.90006 0.0027701607 0.00082011879 0.0027550562 0.0047353072 -329.90006 0 526500 -329.90006 -329.90006 -8.8342697e-08 5.7017601e-07 6.4264631e-06 -7.2616672e-06 -329.90006 0 526600 -329.90006 -329.90006 5.0088146e-08 5.1061838e-08 4.5499911e-08 5.3702688e-08 -329.90006 0 526700 -329.90006 -329.90006 3.5245637e-08 4.7692585e-08 2.7866187e-08 3.0178139e-08 -329.90006 0 526733 -329.90006 -329.90006 7.0593429e-10 8.6474772e-10 2.7706221e-09 -1.517567e-09 -329.90006 0 Loop time of 0.776568 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.895713136 -329.900057053 -329.900057053 Force two-norm initial, final = 1.10037 4.83378e-12 Force max component initial, final = 1.0578 3.43805e-12 Final line search alpha, max atom move = 1 3.43805e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64774 | 0.64774 | 0.64774 | 0.0 | 83.41 Neigh | 0.028472 | 0.028472 | 0.028472 | 0.0 | 3.67 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 3.10 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.12 Other | | 0.07514 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 526733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526733 -329.84987 -329.84987 241.27515 -49.788388 61.436161 712.17769 -329.84987 0 526800 -329.85282 -329.85282 -36.616917 -40.591091 -25.295242 -43.964417 -329.85282 0 526900 -329.85285 -329.85285 -4.3483519 -5.2003826 -4.0664374 -3.7782356 -329.85285 0 527000 -329.85285 -329.85285 -0.010399141 -0.011025658 -0.023390094 0.0032183274 -329.85285 0 527100 -329.85285 -329.85285 -0.01179347 -0.016690982 -0.014422172 -0.0042672556 -329.85285 0 527200 -329.85285 -329.85285 0.004003371 0.0037271176 0.0028454655 0.00543753 -329.85285 0 527300 -329.85285 -329.85285 -0.0022519431 -0.0016344316 -0.00081965609 -0.0043017416 -329.85285 0 527400 -329.85285 -329.85285 0.00054703874 0.00066683781 0.00031630861 0.0006579698 -329.85285 0 527500 -329.85285 -329.85285 -1.3997884e-06 5.0186094e-06 2.8070613e-06 -1.2025036e-05 -329.85285 0 527578 -329.85285 -329.85285 2.0275464e-08 1.9532433e-08 2.4926603e-08 1.6367356e-08 -329.85285 0 Loop time of 0.737293 on 1 procs for 845 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 = -329.849868847 -329.852853695 -329.852853695 Force two-norm initial, final = 0.919134 5.85793e-11 Force max component initial, final = 0.883754 3.09376e-11 Final line search alpha, max atom move = 1 3.09376e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61232 | 0.61232 | 0.61232 | 0.0 | 83.05 Neigh | 0.029478 | 0.029478 | 0.029478 | 0.0 | 4.00 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 3.12 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.12 Other | | 0.07143 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527578 -329.81382 -329.81382 186.09068 -41.691788 46.523226 553.44061 -329.81382 0 527600 -329.81547 -329.81547 35.387614 -1.1002031 122.82281 -15.559766 -329.81547 0 527700 -329.81562 -329.81562 2.4199433 1.6396717 2.0371702 3.582988 -329.81562 0 527800 -329.81562 -329.81562 0.75323776 1.4496477 -0.053022206 0.86308778 -329.81562 0 527900 -329.81562 -329.81562 1.1354759 1.8189481 1.0292786 0.55820111 -329.81562 0 528000 -329.81562 -329.81562 0.056901082 0.065157689 0.046492903 0.059052654 -329.81562 0 528100 -329.81562 -329.81562 7.668707e-06 7.7357313e-05 0.00015525187 -0.00020960306 -329.81562 0 528200 -329.81562 -329.81562 -2.1253318e-05 -2.2553735e-05 -1.9718653e-05 -2.1487566e-05 -329.81562 0 528225 -329.81562 -329.81562 -2.2365291e-07 -7.7472604e-06 4.6114495e-06 2.4648523e-06 -329.81562 0 Loop time of 0.537865 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.813815542 -329.815620466 -329.815620466 Force two-norm initial, final = 0.714102 1.29357e-08 Force max component initial, final = 0.686913 9.61796e-09 Final line search alpha, max atom move = 1 9.61796e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44738 | 0.44738 | 0.44738 | 0.0 | 83.18 Neigh | 0.021819 | 0.021819 | 0.021819 | 0.0 | 4.06 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 3.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.12 Other | | 0.05131 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 528225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528225 -329.78783 -329.78783 137.47925 -14.680171 33.494597 393.62332 -329.78783 0 528300 -329.78874 -329.78874 -3.4118368 -3.5328117 -2.3631761 -4.3395227 -329.78874 0 528400 -329.78875 -329.78875 -0.59150437 -0.99771824 0.12627647 -0.90307133 -329.78875 0 528500 -329.78875 -329.78875 -0.25210267 -0.42778785 0.01939172 -0.34791188 -329.78875 0 528600 -329.78875 -329.78875 -0.18384046 0.80940199 -0.74446607 -0.6164573 -329.78875 0 528700 -329.78875 -329.78875 -0.015128292 -0.047208172 -0.066984013 0.068807309 -329.78875 0 528800 -329.78875 -329.78875 -0.00087792678 -0.00078599941 -0.00064561036 -0.0012021706 -329.78875 0 528900 -329.78875 -329.78875 -4.1906623e-06 -2.4625206e-05 -3.035682e-05 4.2410039e-05 -329.78875 0 529000 -329.78875 -329.78875 3.1752957e-07 3.658657e-07 4.7289887e-07 1.1382413e-07 -329.78875 0 529100 -329.78875 -329.78875 7.2994296e-08 1.1005043e-07 1.0901072e-08 9.8031379e-08 -329.78875 0 529120 -329.78875 -329.78875 3.5978358e-08 1.4172999e-07 1.5108217e-08 -4.8903137e-08 -329.78875 0 Loop time of 0.755726 on 1 procs for 895 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 = -329.787833029 -329.788748282 -329.788748282 Force two-norm initial, final = 0.506651 1.88407e-10 Force max component initial, final = 0.488632 1.75967e-10 Final line search alpha, max atom move = 1 1.75967e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6409 | 0.6409 | 0.6409 | 0.0 | 84.81 Neigh | 0.016463 | 0.016463 | 0.016463 | 0.0 | 2.18 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 3.01 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.13 Other | | 0.07444 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 529120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529120 -329.77264 -329.77264 87.15876 9.8991553 20.192167 231.38496 -329.77264 0 529200 -329.77296 -329.77296 -0.95445457 -0.9447909 -0.38692056 -1.5316523 -329.77296 0 529300 -329.77296 -329.77296 -0.27137095 -0.50735721 -0.14194522 -0.16481041 -329.77296 0 529400 -329.77296 -329.77296 -0.10892635 0.18338555 -0.16265558 -0.34750903 -329.77296 0 529500 -329.77296 -329.77296 0.072396466 -0.030254553 0.057623912 0.18982004 -329.77296 0 529600 -329.77296 -329.77296 -0.0019131479 -0.0027096657 -0.0029092654 -0.00012051254 -329.77296 0 529700 -329.77296 -329.77296 2.305778e-05 8.3261109e-05 4.6854074e-06 -1.8773175e-05 -329.77296 0 529800 -329.77296 -329.77296 -2.1068088e-06 -5.732482e-06 -2.4977392e-06 1.9097948e-06 -329.77296 0 529900 -329.77296 -329.77296 -7.39381e-09 6.562282e-09 -2.1880111e-08 -6.8636014e-09 -329.77296 0 529928 -329.77296 -329.77296 -1.9567288e-09 -2.4448468e-09 -1.6154337e-09 -1.8099059e-09 -329.77296 0 Loop time of 0.686666 on 1 procs for 808 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.772641529 -329.77296284 -329.77296284 Force two-norm initial, final = 0.297917 7.82743e-12 Force max component initial, final = 0.287269 3.03556e-12 Final line search alpha, max atom move = 1 3.03556e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5827 | 0.5827 | 0.5827 | 0.0 | 84.86 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 2.18 Comm | 0.020778 | 0.020778 | 0.020778 | 0.0 | 3.03 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.13 Other | | 0.06724 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 529928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529928 -329.76885 -329.76885 24.521245 6.8486345 5.9440483 60.771052 -329.76885 0 530000 -329.76888 -329.76888 0.029274428 -0.46169355 1.0803514 -0.53083452 -329.76888 0 530100 -329.76888 -329.76888 0.14704339 0.17546988 0.043446161 0.22221412 -329.76888 0 530200 -329.76888 -329.76888 0.038653553 0.01461965 0.070273652 0.031067358 -329.76888 0 530300 -329.76888 -329.76888 -0.11758044 -0.22215952 -0.079761218 -0.050820571 -329.76888 0 530400 -329.76888 -329.76888 -0.0015541019 -0.012252771 0.013894489 -0.0063040236 -329.76888 0 530445 -329.76888 -329.76888 -0.0041951786 -0.00081885813 0.006043417 -0.017810095 -329.76888 0 Loop time of 0.428306 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.768845646 -329.76887919 -329.76887919 Force two-norm initial, final = 0.0797828 2.39404e-05 Force max component initial, final = 0.0754542 2.21132e-05 Final line search alpha, max atom move = 1 2.21132e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36669 | 0.36669 | 0.36669 | 0.0 | 85.62 Neigh | 0.0060272 | 0.0060272 | 0.0060272 | 0.0 | 1.41 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 2.99 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.13 Other | | 0.04214 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530445 -329.77651 -329.77651 -42.218496 -9.0844744 -8.320416 -109.2506 -329.77651 0 530500 -329.7766 -329.7766 -3.9106443 -7.3292906 -1.665352 -2.7372902 -329.7766 0 530600 -329.7766 -329.7766 -0.63542523 -0.138359 -0.40074377 -1.3671729 -329.7766 0 530700 -329.7766 -329.7766 -0.80218689 -1.1403951 -1.358928 0.092762394 -329.7766 0 530800 -329.7766 -329.7766 -0.15206088 -0.72921622 0.12027467 0.15275892 -329.7766 0 530900 -329.7766 -329.7766 0.48817481 0.78723118 0.53867564 0.1386176 -329.7766 0 531000 -329.7766 -329.7766 0.22133883 0.29855711 0.22884105 0.13661833 -329.7766 0 531074 -329.7766 -329.7766 -0.049211134 -0.04704532 -0.091586363 -0.0090017194 -329.7766 0 Loop time of 0.530851 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776506518 -329.776600309 -329.776600309 Force two-norm initial, final = 0.142378 0.000149797 Force max component initial, final = 0.13565 0.000113712 Final line search alpha, max atom move = 1 0.000113712 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4547 | 0.4547 | 0.4547 | 0.0 | 85.65 Neigh | 0.007745 | 0.007745 | 0.007745 | 0.0 | 1.46 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 2.94 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.052 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 531074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531074 -329.7952 -329.7952 -98.155494 -2.7017902 -21.902089 -269.8626 -329.7952 0 531100 -329.79565 -329.79565 4.8250554 -2.6608205 -14.490372 31.626359 -329.79565 0 531200 -329.79567 -329.79567 0.11341545 -3.7795589 1.1354227 2.9843826 -329.79567 0 531300 -329.79567 -329.79567 1.1344429 1.4001972 1.8669866 0.13614506 -329.79567 0 531400 -329.79567 -329.79567 0.12783123 0.016956179 0.13593838 0.23059913 -329.79567 0 531500 -329.79567 -329.79567 -0.30220607 -0.17068404 -0.30600526 -0.42992889 -329.79567 0 531543 -329.79567 -329.79567 0.00088709179 0.0029858608 0.0076313456 -0.0079559309 -329.79567 0 Loop time of 0.397332 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795199381 -329.795674702 -329.795674702 Force two-norm initial, final = 0.348183 2.84267e-05 Force max component initial, final = 0.33506 9.87821e-06 Final line search alpha, max atom move = 1 9.87821e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33178 | 0.33178 | 0.33178 | 0.0 | 83.50 Neigh | 0.015239 | 0.015239 | 0.015239 | 0.0 | 3.84 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.12 Other | | 0.03755 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 531543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531543 -329.82417 -329.82417 -143.222 21.994314 -34.570546 -417.08978 -329.82417 0 531600 -329.82528 -329.82528 -1.2435381 -1.0060943 -0.85750264 -1.8670174 -329.82528 0 531700 -329.8253 -329.8253 0.24220901 0.15113721 0.094273215 0.4812166 -329.8253 0 531800 -329.8253 -329.8253 0.076698169 -0.17739029 -0.067749281 0.47523408 -329.8253 0 531900 -329.8253 -329.8253 -0.026712594 -0.65523546 0.22656857 0.34852911 -329.8253 0 532000 -329.8253 -329.8253 0.089770303 0.16358419 0.26239908 -0.15667236 -329.8253 0 532100 -329.8253 -329.8253 0.00028855737 0.000740915 0.002073849 -0.0019490919 -329.8253 0 532200 -329.8253 -329.8253 0.00036217801 0.00052644707 0.00064529874 -8.5211784e-05 -329.8253 0 532300 -329.8253 -329.8253 -6.5278129e-07 -1.4415878e-05 1.0512153e-05 1.9453812e-06 -329.8253 0 532365 -329.8253 -329.8253 1.5675955e-08 1.0775764e-08 2.1126049e-09 3.4139495e-08 -329.8253 0 Loop time of 0.707226 on 1 procs for 822 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 = -329.824174825 -329.82530364 -329.82530364 Force two-norm initial, final = 0.538183 7.51804e-11 Force max component initial, final = 0.517812 4.23857e-11 Final line search alpha, max atom move = 1 4.23857e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59468 | 0.59468 | 0.59468 | 0.0 | 84.09 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 3.00 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 3.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.0687 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 532365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532365 -329.86287 -329.86287 -188.60891 37.806562 -46.392723 -557.24058 -329.86287 0 532400 -329.86481 -329.86481 67.590952 79.030686 26.781952 96.960217 -329.86481 0 532500 -329.86492 -329.86492 2.3887909 -9.2800504 5.3349769 11.111446 -329.86492 0 532600 -329.86493 -329.86493 -1.2397584 -0.52183307 -1.6580059 -1.5394362 -329.86493 0 532700 -329.86493 -329.86493 -0.24386484 -0.21420997 -0.53368963 0.016305085 -329.86493 0 532800 -329.86493 -329.86493 0.059613111 -0.0095230924 0.15400194 0.03436048 -329.86493 0 532900 -329.86493 -329.86493 0.07013128 0.178327 0.018473337 0.013593502 -329.86493 0 533000 -329.86493 -329.86493 0.022350389 0.01006265 0.012197596 0.044790921 -329.86493 0 533100 -329.86493 -329.86493 -1.3625484e-06 1.7751562e-05 -5.8278755e-05 3.6439548e-05 -329.86493 0 533200 -329.86493 -329.86493 4.1677976e-07 9.5440168e-07 9.1046073e-07 -6.1452314e-07 -329.86493 0 533249 -329.86493 -329.86493 -2.9228894e-09 -3.2973583e-09 -5.1057222e-10 -4.9607378e-09 -329.86493 0 Loop time of 0.769949 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.862872309 -329.864932908 -329.864932908 Force two-norm initial, final = 0.719205 1.17226e-11 Force max component initial, final = 0.691721 6.15835e-12 Final line search alpha, max atom move = 1 6.15835e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62868 | 0.62868 | 0.62868 | 0.0 | 81.65 Neigh | 0.044814 | 0.044814 | 0.044814 | 0.0 | 5.82 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 3.12 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.07133 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533249 -329.91129 -329.91129 -237.49087 37.096658 -56.005052 -693.56421 -329.91129 0 533300 -329.91449 -329.91449 -1.5901235 -9.4658684 -5.4322148 10.127713 -329.91449 0 533400 -329.91456 -329.91456 2.8266411 1.6503128 4.4254842 2.4041262 -329.91456 0 533500 -329.91456 -329.91456 -0.48267285 0.54610181 -0.94358814 -1.0505322 -329.91456 0 533600 -329.91456 -329.91456 -0.24719838 -0.42134633 -0.10764646 -0.21260235 -329.91456 0 533700 -329.91456 -329.91456 0.10867288 0.52211594 -0.088784521 -0.10731279 -329.91456 0 533800 -329.91456 -329.91456 -0.01613644 -0.0017087424 0.0039739234 -0.050674502 -329.91456 0 533900 -329.91456 -329.91456 0.00024350078 -0.00014327988 0.0007396691 0.00013411312 -329.91456 0 534000 -329.91456 -329.91456 0.00016459883 0.00018820104 0.00034596095 -4.0365503e-05 -329.91456 0 534100 -329.91456 -329.91456 -1.0541717e-07 -1.7760972e-07 -6.1531794e-08 -7.710998e-08 -329.91456 0 534172 -329.91456 -329.91456 3.4903182e-09 2.6798559e-09 5.6551819e-09 2.1359169e-09 -329.91456 0 Loop time of 0.780088 on 1 procs for 923 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 = -329.91129355 -329.914556897 -329.914556897 Force two-norm initial, final = 0.893845 9.47196e-12 Force max component initial, final = 0.860795 7.01729e-12 Final line search alpha, max atom move = 1 7.01729e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64882 | 0.64882 | 0.64882 | 0.0 | 83.17 Neigh | 0.03108 | 0.03108 | 0.03108 | 0.0 | 3.98 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 3.06 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.12 Other | | 0.07521 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534172 -329.96954 -329.96954 -282.58956 33.715292 -63.857399 -817.62656 -329.96954 0 534200 -329.97386 -329.97386 -5.2411168 -3.5232066 -2.4085893 -9.7915544 -329.97386 0 534300 -329.97413 -329.97413 -1.9423012 -1.8411691 -3.5126308 -0.47310372 -329.97413 0 534400 -329.97414 -329.97414 -0.68752443 -1.3864585 -0.23040721 -0.4457076 -329.97414 0 534500 -329.97414 -329.97414 -0.60661714 -0.90846387 0.070260141 -0.98164768 -329.97414 0 534600 -329.97414 -329.97414 0.018772751 0.018310527 0.029468959 0.0085387678 -329.97414 0 534700 -329.97414 -329.97414 9.896959e-05 -0.00067060596 -0.0019807426 0.0029482573 -329.97414 0 534800 -329.97414 -329.97414 -8.020338e-05 -8.3350273e-05 -3.4354751e-05 -0.00012290512 -329.97414 0 534889 -329.97414 -329.97414 -1.56548e-07 -1.6440034e-07 -1.6394878e-07 -1.4129487e-07 -329.97414 0 Loop time of 0.620939 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9695373 -329.974141224 -329.974141224 Force two-norm initial, final = 1.05248 3.98824e-10 Force max component initial, final = 1.01455 2.03917e-10 Final line search alpha, max atom move = 1 2.03917e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50814 | 0.50814 | 0.50814 | 0.0 | 81.83 Neigh | 0.034482 | 0.034482 | 0.034482 | 0.0 | 5.55 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 3.14 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05793 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534889 -330.03669 -330.03669 -307.45882 45.924463 -62.746035 -905.5549 -330.03669 0 534900 -330.04186 -330.04186 -25.899792 -27.22006 -2.9248473 -47.554468 -330.04186 0 535000 -330.04253 -330.04253 26.947728 22.01893 33.21567 25.608585 -330.04253 0 535100 -330.04256 -330.04256 -0.70697138 -0.045979301 -1.049721 -1.0252139 -330.04256 0 535200 -330.04256 -330.04256 -0.61737928 -1.2681036 -0.38503568 -0.19899856 -330.04256 0 535300 -330.04256 -330.04256 -0.07402643 -0.13713618 -0.046377972 -0.03856514 -330.04256 0 535400 -330.04256 -330.04256 0.0012766799 -0.00522506 0.025367616 -0.016312517 -330.04256 0 535500 -330.04256 -330.04256 -0.0047784197 -0.0043834909 -0.015231303 0.0052795348 -330.04256 0 535600 -330.04256 -330.04256 -2.0411133e-06 1.5407991e-05 -2.4430864e-05 2.899534e-06 -330.04256 0 535666 -330.04256 -330.04256 5.1627162e-06 3.7037254e-06 6.5426645e-06 5.2417588e-06 -330.04256 0 Loop time of 0.658999 on 1 procs for 777 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.036686824 -330.042557088 -330.042557088 Force two-norm initial, final = 1.16573 1.14005e-08 Force max component initial, final = 1.12338 8.11425e-09 Final line search alpha, max atom move = 1 8.11425e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53572 | 0.53572 | 0.53572 | 0.0 | 81.29 Neigh | 0.041368 | 0.041368 | 0.041368 | 0.0 | 6.28 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.16 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.06014 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535666 -330.11006 -330.11006 -313.74077 61.287618 -56.878798 -945.63112 -330.11006 0 535700 -330.11648 -330.11648 -10.111549 -18.828196 17.658627 -29.165078 -330.11648 0 535800 -330.11677 -330.11677 7.6509958 7.0242505 11.578092 4.3506452 -330.11677 0 535900 -330.11677 -330.11677 1.5769227 0.23298116 0.83508341 3.6627035 -330.11677 0 536000 -330.11677 -330.11677 0.77162073 2.0720145 -0.074893924 0.31774165 -330.11677 0 536100 -330.11677 -330.11677 0.079529493 0.41745287 -0.016359932 -0.16250445 -330.11677 0 536200 -330.11677 -330.11677 0.039313782 -0.11878784 0.16561149 0.071117703 -330.11677 0 536300 -330.11677 -330.11677 0.026477761 -0.044536035 0.05169806 0.072271258 -330.11677 0 536400 -330.11677 -330.11677 -0.00095223153 0.010530636 -0.019648819 0.0062614882 -330.11677 0 536500 -330.11677 -330.11677 0.00022766862 0.0013354474 0.0011530564 -0.001805498 -330.11677 0 536600 -330.11677 -330.11677 -1.7725313e-05 -2.0492088e-05 -2.1598508e-05 -1.1085342e-05 -330.11677 0 536700 -330.11677 -330.11677 4.7679285e-07 6.0243583e-07 2.9875468e-07 5.2918803e-07 -330.11677 0 536751 -330.11677 -330.11677 -4.3047861e-08 -4.5348297e-08 -9.9103725e-09 -7.3884914e-08 -330.11677 0 Loop time of 0.943085 on 1 procs for 1085 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.110061518 -330.116771293 -330.116771293 Force two-norm initial, final = 1.21896 1.22903e-10 Force max component initial, final = 1.17277 9.16519e-11 Final line search alpha, max atom move = 1 9.16519e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78859 | 0.78859 | 0.78859 | 0.0 | 83.62 Neigh | 0.033776 | 0.033776 | 0.033776 | 0.0 | 3.58 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 3.05 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.13 Other | | 0.09054 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536751 -330.18485 -330.18485 -311.63697 57.462562 -54.532238 -937.84123 -330.18485 0 536800 -330.1917 -330.1917 -0.059493256 -5.1466225 -7.9815323 12.949675 -330.1917 0 536900 -330.19189 -330.19189 0.83611552 -0.57817624 2.2648499 0.82167294 -330.19189 0 537000 -330.19189 -330.19189 0.64858746 0.61801539 -0.12344571 1.4511927 -330.19189 0 537100 -330.19189 -330.19189 1.2705488 1.4598365 -0.55608066 2.9078906 -330.19189 0 537200 -330.19189 -330.19189 -0.31133896 -0.47768349 -0.14674296 -0.30959042 -330.19189 0 537300 -330.19189 -330.19189 -0.013853806 -0.049169317 0.019686752 -0.012078852 -330.19189 0 537400 -330.19189 -330.19189 -0.015693248 -0.028270815 -0.003563267 -0.015245661 -330.19189 0 537489 -330.19189 -330.19189 4.2665403e-06 0.00011778435 2.5364981e-05 -0.00013034971 -330.19189 0 Loop time of 0.663109 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.184854347 -330.191889308 -330.191889308 Force two-norm initial, final = 1.21047 3.47309e-07 Force max component initial, final = 1.1628 1.61655e-07 Final line search alpha, max atom move = 1 1.61655e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54229 | 0.54229 | 0.54229 | 0.0 | 81.78 Neigh | 0.036302 | 0.036302 | 0.036302 | 0.0 | 5.47 Comm | 0.02083 | 0.02083 | 0.02083 | 0.0 | 3.14 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06274 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537489 -330.25499 -330.25499 -293.50857 34.891068 -50.224006 -865.19278 -330.25499 0 537500 -330.26061 -330.26061 -84.161504 -228.55368 174.41077 -198.3416 -330.26061 0 537600 -330.26149 -330.26149 5.6793091 0.34435216 5.8517242 10.841851 -330.26149 0 537700 -330.2615 -330.2615 -0.53793504 -0.31500247 -0.48951489 -0.80928777 -330.2615 0 537800 -330.2615 -330.2615 0.0076568178 -0.092472507 0.1332945 -0.017851539 -330.2615 0 537900 -330.2615 -330.2615 -0.0028676204 -0.010153534 0.0072962797 -0.0057456063 -330.2615 0 538000 -330.2615 -330.2615 -0.001793281 -0.00040748059 -0.0019939678 -0.0029783947 -330.2615 0 538100 -330.2615 -330.2615 -3.7157565e-05 -4.6124526e-05 -3.391802e-05 -3.143015e-05 -330.2615 0 538200 -330.2615 -330.2615 -4.5840875e-07 3.0022989e-06 4.1732329e-06 -8.550758e-06 -330.2615 0 538254 -330.2615 -330.2615 1.2990649e-08 -1.3347463e-07 7.532214e-07 -5.8077483e-07 -330.2615 0 Loop time of 0.661911 on 1 procs for 765 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254990467 -330.261501886 -330.261501886 Force two-norm initial, final = 1.11775 1.20465e-09 Force max component initial, final = 1.07244 9.33446e-10 Final line search alpha, max atom move = 1 9.33446e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53988 | 0.53988 | 0.53988 | 0.0 | 81.56 Neigh | 0.038806 | 0.038806 | 0.038806 | 0.0 | 5.86 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 3.14 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.06151 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538254 -330.31312 -330.31312 -256.52678 -3.3268873 -43.456666 -722.79677 -330.31312 0 538300 -330.318 -330.318 15.451678 0.60520013 33.86674 11.883093 -330.318 0 538400 -330.31819 -330.31819 -0.43224866 -0.60880186 -0.77565555 0.087711433 -330.31819 0 538500 -330.31819 -330.31819 -0.19908969 -0.027969932 0.66839933 -1.2376985 -330.31819 0 538600 -330.31819 -330.31819 0.020969883 0.056554607 -0.0012293317 0.007584374 -330.31819 0 538700 -330.31819 -330.31819 0.0065276249 -0.012774575 0.065859079 -0.03350163 -330.31819 0 538716 -330.31819 -330.31819 0.00060507962 0.0016815578 0.00056076408 -0.00042708305 -330.31819 0 Loop time of 0.420146 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3131173 -330.318190059 -330.318190059 Force two-norm initial, final = 0.934908 7.3051e-06 Force max component initial, final = 0.895721 2.33137e-06 Final line search alpha, max atom move = 1 2.33137e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33342 | 0.33342 | 0.33342 | 0.0 | 79.36 Neigh | 0.034143 | 0.034143 | 0.034143 | 0.0 | 8.13 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 3.25 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.03837 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538716 -330.35192 -330.35192 -182.37083 -40.196446 -30.430678 -476.48537 -330.35192 0 538800 -330.35446 -330.35446 -7.3149933 -6.4131896 4.0598992 -19.591689 -330.35446 0 538900 -330.35451 -330.35451 0.83757214 1.5696365 -0.18636249 1.1294425 -330.35451 0 539000 -330.35451 -330.35451 1.3056361 2.1158153 0.045256711 1.7558363 -330.35451 0 539100 -330.35451 -330.35451 0.20207271 0.44494584 0.042296374 0.11897592 -330.35451 0 539200 -330.35451 -330.35451 0.11327431 0.095439816 0.10993522 0.1344479 -330.35451 0 539300 -330.35451 -330.35451 0.028063589 0.077101068 0.0088797253 -0.0017900274 -330.35451 0 539400 -330.35451 -330.35451 -0.010630764 -0.05131174 0.0066064385 0.012813009 -330.35451 0 539500 -330.35451 -330.35451 5.8045408e-05 0.00048832833 -0.00086496389 0.00055077178 -330.35451 0 539579 -330.35451 -330.35451 -1.9592673e-06 7.4360484e-06 -9.296992e-06 -4.0168581e-06 -330.35451 0 Loop time of 0.74936 on 1 procs for 863 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 = -330.351924156 -330.35450704 -330.35450704 Force two-norm initial, final = 0.620059 2.44449e-08 Force max component initial, final = 0.590348 1.15165e-08 Final line search alpha, max atom move = 1 1.15165e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61994 | 0.61994 | 0.61994 | 0.0 | 82.73 Neigh | 0.034212 | 0.034212 | 0.034212 | 0.0 | 4.57 Comm | 0.023342 | 0.023342 | 0.023342 | 0.0 | 3.11 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.12 Other | | 0.07084 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539579 -330.36564 -330.36564 -46.175553 -45.674572 1.9613389 -94.813425 -330.36564 0 539600 -330.36593 -330.36593 20.113608 33.430701 16.566684 10.34344 -330.36593 0 539700 -330.36596 -330.36596 -1.8087799 -3.7556358 -0.041504179 -1.6291997 -330.36596 0 539800 -330.36596 -330.36596 -1.3912737 -0.66707946 -2.9610408 -0.54570067 -330.36596 0 539900 -330.36596 -330.36596 -0.87782742 -1.4959893 0.30697254 -1.4444656 -330.36596 0 540000 -330.36596 -330.36596 0.38739794 0.62448929 0.089456718 0.44824782 -330.36596 0 540100 -330.36596 -330.36596 0.040205936 0.23225711 -0.046160577 -0.065478727 -330.36596 0 540200 -330.36596 -330.36596 0.079215605 0.044213038 -0.12145299 0.31488677 -330.36596 0 540300 -330.36596 -330.36596 -0.014644137 -0.10251802 0.023014591 0.03557102 -330.36596 0 540400 -330.36596 -330.36596 -0.089802545 -0.20223772 -0.052802315 -0.0143676 -330.36596 0 540500 -330.36596 -330.36596 -0.010731953 -0.010487092 -0.0057617067 -0.015947061 -330.36596 0 540600 -330.36596 -330.36596 -0.015451825 0.0170493 0.00095044507 -0.064355221 -330.36596 0 540700 -330.36596 -330.36596 0.0039802014 0.0040227644 0.0028435394 0.0050743005 -330.36596 0 540768 -330.36596 -330.36596 -3.1762519e-05 -3.8385616e-05 -3.4368155e-05 -2.2533786e-05 -330.36596 0 Loop time of 0.992216 on 1 procs for 1189 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365635245 -330.365961226 -330.365961226 Force two-norm initial, final = 0.144869 7.84132e-08 Force max component initial, final = 0.11745 4.75484e-08 Final line search alpha, max atom move = 1 4.75484e-08 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8506 | 0.8506 | 0.8506 | 0.0 | 85.73 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 1.41 Comm | 0.029242 | 0.029242 | 0.029242 | 0.0 | 2.95 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.12 Other | | 0.09693 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540768 -330.35088 -330.35088 143.0444 -27.411437 58.859402 397.68524 -330.35088 0 540800 -330.35217 -330.35217 -44.110453 -78.664796 -2.9682943 -50.698267 -330.35217 0 540900 -330.35224 -330.35224 -0.29943182 0.29033993 -0.99385787 -0.19477752 -330.35224 0 541000 -330.35224 -330.35224 0.65705951 1.3085726 1.5634232 -0.90081728 -330.35224 0 541100 -330.35224 -330.35224 0.28088971 -0.50618082 0.33539822 1.0134517 -330.35224 0 541200 -330.35224 -330.35224 -0.0013826313 -0.0075151436 -0.065764148 0.069131397 -330.35224 0 541300 -330.35224 -330.35224 -1.5000751e-05 4.9035369e-05 -3.0834969e-06 -9.0954126e-05 -330.35224 0 541400 -330.35224 -330.35224 -2.7193528e-06 1.1645931e-06 -5.3390773e-06 -3.9835743e-06 -330.35224 0 541405 -330.35224 -330.35224 5.9612235e-06 7.0149412e-06 6.7633838e-06 4.1053456e-06 -330.35224 0 Loop time of 0.562788 on 1 procs for 637 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 = -330.350882725 -330.352240947 -330.352240947 Force two-norm initial, final = 0.520142 1.33412e-08 Force max component initial, final = 0.492608 8.69159e-09 Final line search alpha, max atom move = 1 8.69159e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47005 | 0.47005 | 0.47005 | 0.0 | 83.52 Neigh | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.62 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 3.03 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.05445 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541405 -330.31306 -330.31306 247.49882 -50.742819 100.2827 692.95657 -330.31306 0 541500 -330.31665 -330.31665 -12.631096 -3.6320775 -20.516846 -13.744365 -330.31665 0 541600 -330.31666 -330.31666 -1.4814833 -1.7930586 -0.3157422 -2.3356491 -330.31666 0 541700 -330.31667 -330.31667 -0.10687213 -0.24534819 -0.21941034 0.14414214 -330.31667 0 541800 -330.31667 -330.31667 -0.0013703839 0.01829098 -0.00084820518 -0.021553926 -330.31667 0 541900 -330.31667 -330.31667 -0.038619452 -0.03303379 -0.054070027 -0.028754538 -330.31667 0 542000 -330.31667 -330.31667 1.7116769e-06 -2.0306749e-05 -5.830319e-06 3.1272099e-05 -330.31667 0 542100 -330.31667 -330.31667 -7.7983737e-10 -3.2305953e-08 4.6499807e-08 -1.6533366e-08 -330.31667 0 542196 -330.31667 -330.31667 -1.8761132e-08 -3.8734853e-08 -2.7424051e-08 9.8755073e-09 -330.31667 0 Loop time of 0.678936 on 1 procs for 791 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313060553 -330.316665075 -330.316665075 Force two-norm initial, final = 0.904722 6.18823e-11 Force max component initial, final = 0.858446 4.80051e-11 Final line search alpha, max atom move = 1 4.80051e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56298 | 0.56298 | 0.56298 | 0.0 | 82.92 Neigh | 0.02988 | 0.02988 | 0.02988 | 0.0 | 4.40 Comm | 0.020817 | 0.020817 | 0.020817 | 0.0 | 3.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06431 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 542196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542196 -330.26094 -330.26094 290.42542 -84.417176 121.24201 834.45141 -330.26094 0 542200 -330.26255 -330.26255 -352.93847 -464.98101 -947.7361 353.90169 -330.26255 0 542300 -330.26589 -330.26589 -3.1874888 -2.8819816 -4.3560374 -2.3244474 -330.26589 0 542400 -330.26592 -330.26592 0.75304985 0.55518775 1.0070807 0.69688104 -330.26592 0 542500 -330.26592 -330.26592 0.0060541931 0.25096812 -0.35705063 0.12424509 -330.26592 0 542600 -330.26592 -330.26592 -0.022237516 -0.016386201 -0.024333408 -0.02599294 -330.26592 0 542700 -330.26592 -330.26592 -0.0029967996 -0.02177531 0.0076922443 0.0050926673 -330.26592 0 542800 -330.26592 -330.26592 0.0019793239 0.0012211204 0.0025204431 0.0021964082 -330.26592 0 542900 -330.26592 -330.26592 3.8127634e-05 0.00025347044 0.0011915987 -0.0013306862 -330.26592 0 543000 -330.26592 -330.26592 7.0097808e-10 4.4708589e-07 2.6338402e-08 -4.7132136e-07 -330.26592 0 543019 -330.26592 -330.26592 5.0672289e-08 7.3302194e-08 2.4947377e-08 5.3767295e-08 -330.26592 0 Loop time of 0.734598 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260935088 -330.265922197 -330.265922197 Force two-norm initial, final = 1.09196 1.63457e-10 Force max component initial, final = 1.0339 9.08656e-11 Final line search alpha, max atom move = 1 9.08656e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60766 | 0.60766 | 0.60766 | 0.0 | 82.72 Neigh | 0.032531 | 0.032531 | 0.032531 | 0.0 | 4.43 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 3.11 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.12 Other | | 0.07054 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543019 -330.20162 -330.20162 301.35703 -107.2218 128.57621 882.71667 -330.20162 0 543100 -330.20696 -330.20696 -2.0300614 -0.38379597 -2.1547125 -3.5516757 -330.20696 0 543200 -330.20698 -330.20698 -0.97107343 -1.2608352 -2.2553745 0.60298943 -330.20698 0 543300 -330.20698 -330.20698 -0.74637234 -1.2732485 -0.71769648 -0.24817202 -330.20698 0 543400 -330.20698 -330.20698 0.14976721 -0.86859136 1.1735268 0.14436622 -330.20698 0 543500 -330.20698 -330.20698 -0.05335247 -0.050632813 -0.081473843 -0.027950754 -330.20698 0 543600 -330.20698 -330.20698 0.0038706128 0.0047143082 0.018372663 -0.011475132 -330.20698 0 543700 -330.20698 -330.20698 0.0097186726 0.047143764 0.012512391 -0.030500137 -330.20698 0 543800 -330.20698 -330.20698 -0.00095446591 -0.011359868 0.011395055 -0.0028985842 -330.20698 0 543900 -330.20698 -330.20698 -1.5063434e-06 -5.2994599e-06 -9.2879134e-06 1.0068343e-05 -330.20698 0 544000 -330.20698 -330.20698 -1.8418406e-08 -7.4891049e-08 -9.4418947e-08 1.1405478e-07 -330.20698 0 544066 -330.20698 -330.20698 1.9419314e-08 1.5319492e-07 -7.1597282e-08 -2.3339693e-08 -330.20698 0 Loop time of 0.844868 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201620018 -330.206981829 -330.206981829 Force two-norm initial, final = 1.15713 2.13396e-10 Force max component initial, final = 1.09391 1.89938e-10 Final line search alpha, max atom move = 1 1.89938e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71474 | 0.71474 | 0.71474 | 0.0 | 84.60 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.73 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.98 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.12 Other | | 0.0807 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 544066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544066 -330.14083 -330.14083 295.00421 -109.66223 127.98891 866.68594 -330.14083 0 544100 -330.14571 -330.14571 -52.760006 -91.753623 27.464902 -93.991298 -330.14571 0 544200 -330.14586 -330.14586 -5.1550676 1.8846338 -9.6778263 -7.6720104 -330.14586 0 544300 -330.14586 -330.14586 -0.1624623 -1.3693132 0.74746156 0.13446473 -330.14586 0 544400 -330.14586 -330.14586 0.096481485 0.20764855 0.78963513 -0.70783923 -330.14586 0 544500 -330.14586 -330.14586 0.10024525 0.043453262 0.069587448 0.18769504 -330.14586 0 544600 -330.14586 -330.14586 0.013769049 0.049178196 0.012997433 -0.020868482 -330.14586 0 544606 -330.14586 -330.14586 0.044639793 0.041805334 0.074542419 0.017571625 -330.14586 0 Loop time of 0.472511 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140832126 -330.145863653 -330.145863653 Force two-norm initial, final = 1.13624 0.000115254 Force max component initial, final = 1.07426 9.2409e-05 Final line search alpha, max atom move = 1 9.2409e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38036 | 0.38036 | 0.38036 | 0.0 | 80.50 Neigh | 0.03243 | 0.03243 | 0.03243 | 0.0 | 6.86 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 3.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04395 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544606 -330.08319 -330.08319 275.36248 -95.862888 118.10943 803.84089 -330.08319 0 544700 -330.08743 -330.08743 12.878565 18.135617 7.681399 12.818679 -330.08743 0 544800 -330.08744 -330.08744 -0.58129873 -0.49362464 0.63156719 -1.8818387 -330.08744 0 544900 -330.08744 -330.08744 -0.55912047 0.28879391 -0.74497787 -1.2211774 -330.08744 0 545000 -330.08744 -330.08744 0.028792725 0.1903087 -0.15224182 0.048311287 -330.08744 0 545100 -330.08744 -330.08744 -0.01394947 0.010286944 -0.076112177 0.023976823 -330.08744 0 545200 -330.08744 -330.08744 -0.0004150281 4.7040443e-05 -0.0039463552 0.0026542305 -330.08744 0 545300 -330.08744 -330.08744 0.0034848586 0.0019605876 0.0047120683 0.00378192 -330.08744 0 545316 -330.08744 -330.08744 0.0025985102 0.0025378466 0.0027529834 0.0025047006 -330.08744 0 Loop time of 0.648005 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 = -330.083194359 -330.087440619 -330.087440619 Force two-norm initial, final = 1.05236 5.60797e-06 Force max component initial, final = 0.996573 3.41357e-06 Final line search alpha, max atom move = 1 3.41357e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53047 | 0.53047 | 0.53047 | 0.0 | 81.86 Neigh | 0.034293 | 0.034293 | 0.034293 | 0.0 | 5.29 Comm | 0.02042 | 0.02042 | 0.02042 | 0.0 | 3.15 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.06189 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 545316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545316 -330.03208 -330.03208 252.25498 -65.860755 109.57259 713.05311 -330.03208 0 545400 -330.03531 -330.03531 7.8006003 2.8489729 13.435724 7.1171044 -330.03531 0 545500 -330.03532 -330.03532 3.2544253 3.8420078 -1.0382283 6.9594964 -330.03532 0 545600 -330.03532 -330.03532 0.49236779 -0.097213682 1.1643704 0.40994668 -330.03532 0 545700 -330.03532 -330.03532 -0.11553611 -0.029810818 -0.48426205 0.16746454 -330.03532 0 545730 -330.03532 -330.03532 -0.01961285 -0.01932554 -0.019402421 -0.02011059 -330.03532 0 Loop time of 0.376857 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.03208488 -330.035323048 -330.035323048 Force two-norm initial, final = 0.931057 5.02038e-05 Force max component initial, final = 0.884192 2.49347e-05 Final line search alpha, max atom move = 1 2.49347e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30041 | 0.30041 | 0.30041 | 0.0 | 79.72 Neigh | 0.028666 | 0.028666 | 0.028666 | 0.0 | 7.61 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 3.25 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03501 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545730 -329.98966 -329.98966 209.30012 -47.757353 87.593544 588.06418 -329.98966 0 545800 -329.99182 -329.99182 9.0623432 -16.534587 41.963011 1.7586053 -329.99182 0 545900 -329.99186 -329.99186 0.9266018 0.19614746 0.40228235 2.1813756 -329.99186 0 546000 -329.99186 -329.99186 0.44758386 0.96231617 0.39051396 -0.010078552 -329.99186 0 546100 -329.99186 -329.99186 0.5235818 0.75930799 0.29332163 0.51811577 -329.99186 0 546200 -329.99186 -329.99186 0.052331715 0.041151094 0.057883775 0.057960276 -329.99186 0 546300 -329.99186 -329.99186 0.077855844 0.087171856 0.049043055 0.097352621 -329.99186 0 546400 -329.99186 -329.99186 -0.00016377022 -0.0016843187 -0.0003428251 0.0015358332 -329.99186 0 546500 -329.99186 -329.99186 -1.5646593e-06 -1.4133227e-06 -1.7354663e-06 -1.545189e-06 -329.99186 0 546600 -329.99186 -329.99186 -1.8226833e-09 -2.1811574e-09 -3.8942467e-09 6.0735413e-10 -329.99186 0 546617 -329.99186 -329.99186 5.4937274e-09 1.4153165e-09 -2.9154128e-10 1.5357407e-08 -329.99186 0 Loop time of 0.730367 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989663209 -329.991862664 -329.991862664 Force two-norm initial, final = 0.76634 1.92908e-11 Force max component initial, final = 0.729343 1.90456e-11 Final line search alpha, max atom move = 1 1.90456e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61479 | 0.61479 | 0.61479 | 0.0 | 84.18 Neigh | 0.022719 | 0.022719 | 0.022719 | 0.0 | 3.11 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 3.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.12 Other | | 0.06972 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546617 -329.95702 -329.95702 161.83739 -27.531914 64.828481 448.2156 -329.95702 0 546700 -329.95827 -329.95827 -1.4577659 -2.4500096 -0.75050163 -1.1727865 -329.95827 0 546800 -329.95828 -329.95828 0.16930503 0.18606701 2.1628759 -1.8410278 -329.95828 0 546900 -329.95828 -329.95828 0.024378016 0.36602923 0.11691328 -0.40980846 -329.95828 0 547000 -329.95829 -329.95829 0.064567199 0.097658875 0.16772181 -0.071679092 -329.95829 0 547100 -329.95829 -329.95829 -0.039617519 -0.046505263 -0.038065276 -0.034282017 -329.95829 0 547200 -329.95829 -329.95829 -0.0022810684 -0.0035195823 -0.0002765361 -0.0030470867 -329.95829 0 547246 -329.95829 -329.95829 -7.1440124e-05 -0.00022189392 -7.7779802e-05 8.5353354e-05 -329.95829 0 Loop time of 0.515884 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.957023185 -329.95828505 -329.95828505 Force two-norm initial, final = 0.582496 6.47665e-07 Force max component initial, final = 0.555993 2.75303e-07 Final line search alpha, max atom move = 1 2.75303e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42682 | 0.42682 | 0.42682 | 0.0 | 82.74 Neigh | 0.023779 | 0.023779 | 0.023779 | 0.0 | 4.61 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 3.10 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.11 Other | | 0.04857 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 547246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547246 -329.9349 -329.9349 113.46174 -2.6870583 42.452577 300.61971 -329.9349 0 547300 -329.93546 -329.93546 3.3269206 3.031933 5.9559452 0.99288365 -329.93546 0 547400 -329.93547 -329.93547 -0.17019266 -0.48657426 -0.58122258 0.55721886 -329.93547 0 547500 -329.93547 -329.93547 -0.068574482 -0.20791339 0.063185501 -0.060995554 -329.93547 0 547600 -329.93547 -329.93547 0.091878343 0.1134925 0.052381639 0.10976089 -329.93547 0 547700 -329.93547 -329.93547 -1.3559724e-05 -7.3575101e-05 -0.0011735657 0.0012064617 -329.93547 0 547800 -329.93547 -329.93547 3.6189516e-07 1.0449373e-06 -2.7591773e-08 6.833996e-08 -329.93547 0 547894 -329.93547 -329.93547 -1.3181121e-09 -7.2963533e-10 -2.0199623e-09 -1.2047387e-09 -329.93547 0 Loop time of 0.513991 on 1 procs for 648 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 = -329.93490421 -329.935466958 -329.935466958 Force two-norm initial, final = 0.389297 3.94138e-12 Force max component initial, final = 0.372956 2.50627e-12 Final line search alpha, max atom move = 1 2.50627e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43326 | 0.43326 | 0.43326 | 0.0 | 84.29 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 2.84 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 3.03 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.12 Other | | 0.04985 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 547894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547894 -329.9241 -329.9241 58.51177 7.9553235 20.044905 147.53508 -329.9241 0 547900 -329.9242 -329.9242 -19.552718 -15.875139 -23.496158 -19.286857 -329.9242 0 548000 -329.92424 -329.92424 -0.14374942 -0.21097505 -0.18399883 -0.036274368 -329.92424 0 548100 -329.92424 -329.92424 -0.24664759 0.20607901 -0.23676615 -0.70925562 -329.92424 0 548200 -329.92424 -329.92424 -0.07647903 0.041434125 -0.13417597 -0.13669525 -329.92424 0 548300 -329.92424 -329.92424 0.0021572194 -0.0024926617 0.0033151144 0.0056492053 -329.92424 0 548400 -329.92424 -329.92424 0.000356692 0.0002968541 0.00038935497 0.00038386693 -329.92424 0 548500 -329.92424 -329.92424 4.0398298e-06 3.2736573e-06 7.5455493e-06 1.300283e-06 -329.92424 0 548600 -329.92424 -329.92424 -4.3318563e-07 -4.2834464e-07 -4.0909728e-07 -4.6211497e-07 -329.92424 0 548677 -329.92424 -329.92424 -6.610165e-08 -3.9908973e-08 6.6791202e-11 -1.5846277e-07 -329.92424 0 Loop time of 0.648924 on 1 procs for 783 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 = -329.924104946 -329.924240801 -329.924240801 Force two-norm initial, final = 0.190876 2.41262e-10 Force max component initial, final = 0.183053 1.96609e-10 Final line search alpha, max atom move = 1 1.96609e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55197 | 0.55197 | 0.55197 | 0.0 | 85.06 Neigh | 0.012661 | 0.012661 | 0.012661 | 0.0 | 1.95 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.06385 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 548677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548677 -329.92502 -329.92502 -5.4417933 -1.9574188 -2.1297292 -12.238232 -329.92502 0 548700 -329.92504 -329.92504 -0.15922068 -0.27846441 -0.59846347 0.39926585 -329.92504 0 548800 -329.92504 -329.92504 -0.63844552 -1.0086106 1.0076956 -1.9144216 -329.92504 0 548900 -329.92504 -329.92504 -0.016593053 -0.026146843 -0.021441197 -0.0021911186 -329.92504 0 548985 -329.92504 -329.92504 0.0017727845 0.0040201319 -0.00077813558 0.0020763572 -329.92504 0 Loop time of 0.251893 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.925023973 -329.925041358 -329.925041358 Force two-norm initial, final = 0.02385 7.30371e-06 Force max component initial, final = 0.0151852 4.98819e-06 Final line search alpha, max atom move = 1 4.98819e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21281 | 0.21281 | 0.21281 | 0.0 | 84.49 Neigh | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 2.71 Comm | 0.0076549 | 0.0076549 | 0.0076549 | 0.0 | 3.04 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.11 Other | | 0.02425 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548985 -329.93746 -329.93746 -66.29995 -6.6109354 -24.136858 -168.15206 -329.93746 0 549000 -329.93767 -329.93767 -22.242525 -15.315308 -33.829068 -17.5832 -329.93767 0 549100 -329.93768 -329.93768 2.4118015 4.9166045 2.5190318 -0.20023171 -329.93768 0 549200 -329.93769 -329.93769 1.6619614 0.30962122 1.1060042 3.5702587 -329.93769 0 549300 -329.93769 -329.93769 0.50105497 1.027008 0.82261099 -0.34645409 -329.93769 0 549400 -329.93769 -329.93769 0.08642402 0.28259784 -0.026331367 0.0030055898 -329.93769 0 549500 -329.93769 -329.93769 0.05346266 -0.096882751 0.099236116 0.15803461 -329.93769 0 549600 -329.93769 -329.93769 0.04235289 5.7403305e-05 0.075090076 0.051911192 -329.93769 0 549700 -329.93769 -329.93769 -0.065782581 -0.035531841 -0.10128633 -0.060529575 -329.93769 0 549800 -329.93769 -329.93769 -1.4036275e-05 9.9966684e-05 8.4544022e-05 -0.00022661953 -329.93769 0 549900 -329.93769 -329.93769 -3.2781677e-07 -3.3659512e-07 -2.4575176e-07 -4.0110343e-07 -329.93769 0 550000 -329.93769 -329.93769 2.415192e-10 -1.8089885e-09 7.854997e-09 -5.321451e-09 -329.93769 0 Loop time of 0.848334 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.937460013 -329.937688404 -329.937688404 Force two-norm initial, final = 0.220331 1.2127e-11 Force max component initial, final = 0.208642 9.74584e-12 Final line search alpha, max atom move = 1 9.74584e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72879 | 0.72879 | 0.72879 | 0.0 | 85.91 Neigh | 0.0082853 | 0.0082853 | 0.0082853 | 0.0 | 0.98 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 2.97 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.12 Other | | 0.08481 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 550000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550000 -329.96078 -329.96078 -118.35711 7.7627603 -47.038336 -315.79575 -329.96078 0 550100 -329.9615 -329.9615 3.9461812 8.1724291 3.1040717 0.56204268 -329.9615 0 550200 -329.9615 -329.9615 1.1126095 2.4546018 0.12635519 0.75687167 -329.9615 0 550300 -329.9615 -329.9615 1.6287538 1.1019291 -0.50716927 4.2915016 -329.9615 0 550400 -329.9615 -329.9615 0.19839654 -0.087951363 0.4293331 0.25380788 -329.9615 0 550500 -329.9615 -329.9615 -0.054760534 -0.023012384 0.098755183 -0.2400244 -329.9615 0 550600 -329.9615 -329.9615 -0.0074956281 -0.018474104 0.0023241871 -0.0063369674 -329.9615 0 550700 -329.9615 -329.9615 0.0022381209 0.00071262632 -0.00029946435 0.0063012007 -329.9615 0 550800 -329.9615 -329.9615 0.00014627512 0.00016918451 0.00017194559 9.7695281e-05 -329.9615 0 550900 -329.9615 -329.9615 7.680577e-08 4.5597505e-08 5.5605838e-08 1.2921397e-07 -329.9615 0 550913 -329.9615 -329.9615 2.1852311e-09 1.6812674e-09 2.0042634e-08 -1.5168208e-08 -329.9615 0 Loop time of 0.755411 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960775139 -329.961501554 -329.961501554 Force two-norm initial, final = 0.41167 2.65121e-10 Force max component initial, final = 0.391816 6.62737e-11 Final line search alpha, max atom move = 1 6.62737e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64083 | 0.64083 | 0.64083 | 0.0 | 84.83 Neigh | 0.016138 | 0.016138 | 0.016138 | 0.0 | 2.14 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 3.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.12 Other | | 0.07435 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 550913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550913 -329.99422 -329.99422 -168.74499 24.389986 -70.426441 -460.1985 -329.99422 0 551000 -329.9957 -329.9957 -2.5445534 -0.9469652 0.76186133 -7.4485565 -329.9957 0 551100 -329.99572 -329.99572 0.8755743 0.1497618 1.7801854 0.69677565 -329.99572 0 551200 -329.99572 -329.99572 0.94685029 2.1738644 1.4624802 -0.7957938 -329.99572 0 551300 -329.99572 -329.99572 0.01025543 0.021895806 -0.066739222 0.075609708 -329.99572 0 551390 -329.99572 -329.99572 0.00022171877 0.00063062062 0.00022358048 -0.00018904479 -329.99572 0 Loop time of 0.439096 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.994221232 -329.995718662 -329.995718662 Force two-norm initial, final = 0.599566 2.18933e-06 Force max component initial, final = 0.570923 7.82186e-07 Final line search alpha, max atom move = 1 7.82186e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35529 | 0.35529 | 0.35529 | 0.0 | 80.91 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 6.08 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 3.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.0423 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551390 -330.03723 -330.03723 -213.66296 37.560388 -88.816708 -589.73255 -330.03723 0 551400 -330.0392 -330.0392 -70.714502 -133.00958 25.626456 -104.76038 -330.0392 0 551500 -330.03972 -330.03972 1.319864 -7.9815104 4.2190939 7.7220087 -330.03972 0 551600 -330.03973 -330.03973 0.0047653426 0.028073074 -0.00068517305 -0.013091873 -330.03973 0 551700 -330.03973 -330.03973 -0.070028336 -0.087789844 -0.055285635 -0.067009528 -330.03973 0 551800 -330.03973 -330.03973 -0.00065078952 -0.0034541603 0.011971321 -0.010469529 -330.03973 0 551900 -330.03973 -330.03973 2.4048207e-05 1.6728741e-05 2.0227804e-05 3.5188077e-05 -330.03973 0 552000 -330.03973 -330.03973 -3.405891e-06 -2.3901479e-06 -4.318449e-06 -3.5090761e-06 -330.03973 0 552097 -330.03973 -330.03973 4.1439678e-08 4.8416891e-08 4.2739001e-08 3.3163144e-08 -330.03973 0 Loop time of 0.615501 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.03722805 -330.039728532 -330.039728532 Force two-norm initial, final = 0.767663 9.87823e-11 Force max component initial, final = 0.731517 6.004e-11 Final line search alpha, max atom move = 1 6.004e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50925 | 0.50925 | 0.50925 | 0.0 | 82.74 Neigh | 0.025795 | 0.025795 | 0.025795 | 0.0 | 4.19 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 3.14 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.12 Other | | 0.06022 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552097 -330.08886 -330.08886 -249.67853 54.858007 -102.6941 -701.1995 -330.08886 0 552100 -330.08927 -330.08927 193.74294 7.5114603 131.01021 442.70714 -330.08927 0 552200 -330.09242 -330.09242 -0.5667695 0.34562256 1.2053346 -3.2512657 -330.09242 0 552300 -330.09243 -330.09243 -1.4819512 -1.1165139 -0.43196036 -2.8973793 -330.09243 0 552400 -330.09243 -330.09243 -0.69673675 -0.95638519 -0.20707444 -0.92675061 -330.09243 0 552500 -330.09243 -330.09243 -0.25704556 -0.26356466 -0.29151248 -0.21605954 -330.09243 0 552600 -330.09243 -330.09243 -0.033630065 -0.028765935 -0.036885478 -0.03523878 -330.09243 0 552700 -330.09243 -330.09243 -0.00043149674 -0.00037600443 -0.0004980815 -0.0004204043 -330.09243 0 552800 -330.09243 -330.09243 -5.8196953e-06 -2.6603796e-05 -1.9547951e-05 2.8692662e-05 -330.09243 0 552900 -330.09243 -330.09243 -3.3357522e-08 -4.8392777e-09 -3.727428e-08 -5.7959009e-08 -330.09243 0 552934 -330.09243 -330.09243 -4.1220758e-08 -2.0471566e-08 -8.6014515e-08 -1.7176194e-08 -330.09243 0 Loop time of 0.716257 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088859871 -330.092426232 -330.092426232 Force two-norm initial, final = 0.912357 1.13372e-10 Force max component initial, final = 0.869616 1.06654e-10 Final line search alpha, max atom move = 1 1.06654e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59217 | 0.59217 | 0.59217 | 0.0 | 82.68 Neigh | 0.030627 | 0.030627 | 0.030627 | 0.0 | 4.28 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 3.15 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.13 Other | | 0.06985 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 552934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552934 -330.14691 -330.14691 -273.99523 73.597426 -113.98384 -781.59929 -330.14691 0 553000 -330.15134 -330.15134 -55.043972 -36.539434 -60.143228 -68.449254 -330.15134 0 553100 -330.15142 -330.15142 3.4216213 1.7254238 4.6530396 3.8864005 -330.15142 0 553200 -330.15142 -330.15142 0.22960735 0.55205415 -0.14853443 0.28530234 -330.15142 0 553300 -330.15142 -330.15142 0.49503188 -0.035761046 0.79331216 0.72754452 -330.15142 0 553400 -330.15142 -330.15142 -0.038680329 -0.047887924 -0.047158681 -0.020994382 -330.15142 0 553500 -330.15142 -330.15142 -0.024731218 -0.051363748 0.023731712 -0.046561617 -330.15142 0 553600 -330.15142 -330.15142 -0.0087690726 0.017014514 -0.038034825 -0.0052869062 -330.15142 0 553667 -330.15142 -330.15142 0.015172809 5.5960849e-05 0.032269939 0.013192528 -330.15142 0 Loop time of 0.609095 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.14691019 -330.151422504 -330.151422504 Force two-norm initial, final = 1.01771 4.34696e-05 Force max component initial, final = 0.969122 4.00044e-05 Final line search alpha, max atom move = 1 4.00044e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50303 | 0.50303 | 0.50303 | 0.0 | 82.59 Neigh | 0.027922 | 0.027922 | 0.027922 | 0.0 | 4.58 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 3.16 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.12 Other | | 0.05799 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553667 -330.20777 -330.20777 -276.54529 91.715192 -113.80247 -807.54861 -330.20777 0 553700 -330.2125 -330.2125 -9.2763411 -59.362152 10.931938 20.601191 -330.2125 0 553800 -330.21283 -330.21283 -2.3107259 -3.6130763 -1.69232 -1.6267813 -330.21283 0 553900 -330.21286 -330.21286 0.49771484 1.1704276 0.24532653 0.077390423 -330.21286 0 554000 -330.21286 -330.21286 0.2449441 0.29717552 0.32566541 0.11199137 -330.21286 0 554100 -330.21286 -330.21286 0.23407194 0.59669172 0.4639964 -0.35847229 -330.21286 0 554200 -330.21286 -330.21286 0.033954194 -0.042810683 0.097529324 0.04714394 -330.21286 0 554300 -330.21286 -330.21286 0.10101896 -0.04783312 0.1578632 0.1930268 -330.21286 0 554400 -330.21286 -330.21286 0.034352975 -0.11459911 -0.24724685 0.46490489 -330.21286 0 554500 -330.21286 -330.21286 0.027707501 0.020274206 0.022562946 0.040285351 -330.21286 0 554504 -330.21286 -330.21286 -0.0031276777 0.0065776707 -0.024406538 0.0084458338 -330.21286 0 Loop time of 0.701257 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.207765689 -330.21285576 -330.21285576 Force two-norm initial, final = 1.05364 4.78201e-05 Force max component initial, final = 1.00107 3.02498e-05 Final line search alpha, max atom move = 1 3.02498e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56884 | 0.56884 | 0.56884 | 0.0 | 81.12 Neigh | 0.043113 | 0.043113 | 0.043113 | 0.0 | 6.15 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 3.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.06573 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554504 -330.26616 -330.26616 -268.86035 89.856938 -114.60574 -781.83225 -330.26616 0 554600 -330.27113 -330.27113 7.0188829 22.700641 10.033682 -11.677675 -330.27113 0 554700 -330.27117 -330.27117 0.5653127 0.9175035 -0.86475901 1.6431936 -330.27117 0 554800 -330.27117 -330.27117 0.98301073 0.56489575 0.90671161 1.4774248 -330.27117 0 554900 -330.27118 -330.27118 -0.034586331 -0.079057434 0.00471439 -0.029415948 -330.27118 0 555000 -330.27118 -330.27118 -0.0023527593 0.00030679941 -0.0015963396 -0.0057687377 -330.27118 0 555100 -330.27118 -330.27118 0.0056785774 0.0079613761 0.00066866415 0.0084056919 -330.27118 0 555200 -330.27118 -330.27118 -0.00013418213 -0.00014825385 -3.7449891e-05 -0.00021684265 -330.27118 0 555300 -330.27118 -330.27118 -9.9255428e-09 1.3985269e-07 6.5274134e-07 -8.2237066e-07 -330.27118 0 555364 -330.27118 -330.27118 3.9461349e-09 7.9978768e-09 1.6260494e-10 3.6779229e-09 -330.27118 0 Loop time of 0.721455 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.266164045 -330.271175088 -330.271175088 Force two-norm initial, final = 1.02206 2.7654e-11 Force max component initial, final = 0.968966 9.9072e-12 Final line search alpha, max atom move = 1 9.9072e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58827 | 0.58827 | 0.58827 | 0.0 | 81.54 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 5.76 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.17 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.12 Other | | 0.06779 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555364 -330.31534 -330.31534 -230.27937 82.589268 -101.77378 -671.6536 -330.31534 0 555400 -330.31925 -330.31925 12.1446 7.0504147 13.771558 15.611827 -330.31925 0 555500 -330.31941 -330.31941 -0.80324669 0.56236402 -3.0514153 0.07931122 -330.31941 0 555600 -330.31942 -330.31942 -1.2045867 -1.4519373 -1.2220674 -0.93975549 -330.31942 0 555700 -330.31942 -330.31942 -0.65930258 -1.192848 -0.73749819 -0.047561558 -330.31942 0 555800 -330.31942 -330.31942 -0.14528357 -0.0079230701 -0.21209755 -0.2158301 -330.31942 0 555900 -330.31942 -330.31942 -0.016693788 -0.016950382 -0.01574807 -0.017382912 -330.31942 0 556000 -330.31942 -330.31942 -6.9427879e-06 -5.4996516e-05 -1.3918926e-05 4.8087078e-05 -330.31942 0 556100 -330.31942 -330.31942 -6.8313729e-07 3.5328109e-05 -9.6445469e-05 5.9067948e-05 -330.31942 0 556116 -330.31942 -330.31942 4.5810022e-07 0.00014883759 -4.5883835e-05 -0.00010157945 -330.31942 0 Loop time of 0.647962 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315343553 -330.319418884 -330.319418884 Force two-norm initial, final = 0.880804 2.34681e-07 Force max component initial, final = 0.832235 1.84334e-07 Final line search alpha, max atom move = 1 1.84334e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52309 | 0.52309 | 0.52309 | 0.0 | 80.73 Neigh | 0.041334 | 0.041334 | 0.041334 | 0.0 | 6.38 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 3.23 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.11 Other | | 0.06174 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556116 -330.34749 -330.34749 -161.2643 67.682749 -79.812487 -471.66315 -330.34749 0 556200 -330.34975 -330.34975 13.194285 21.901894 14.208806 3.4721559 -330.34975 0 556300 -330.34978 -330.34978 -0.63168382 0.84666323 -1.4803375 -1.2613771 -330.34978 0 556400 -330.34978 -330.34978 -0.43935918 -0.74927226 0.61637351 -1.1851788 -330.34978 0 556500 -330.34978 -330.34978 -1.1393739 -1.1214181 -1.2885878 -1.0081158 -330.34978 0 556600 -330.34978 -330.34978 0.18064422 0.17223762 0.10768558 0.26200945 -330.34978 0 556700 -330.34978 -330.34978 0.0092429271 0.040781411 -0.017386813 0.004334183 -330.34978 0 556779 -330.34978 -330.34978 -0.050447606 -0.076338531 -0.006450791 -0.068553495 -330.34978 0 Loop time of 0.554149 on 1 procs for 663 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 = -330.347490918 -330.349783451 -330.349783451 Force two-norm initial, final = 0.622988 0.000136858 Force max component initial, final = 0.584319 9.45358e-05 Final line search alpha, max atom move = 1 9.45358e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44561 | 0.44561 | 0.44561 | 0.0 | 80.41 Neigh | 0.038145 | 0.038145 | 0.038145 | 0.0 | 6.88 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05186 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556779 -330.35576 -330.35576 -35.159348 66.610711 -41.602208 -130.48655 -330.35576 0 556800 -330.35611 -330.35611 0.42384618 16.480562 -8.8366605 -6.3723632 -330.35611 0 556900 -330.35615 -330.35615 0.18683374 0.20758177 -0.11079344 0.46371288 -330.35615 0 557000 -330.35615 -330.35615 -0.72346562 -0.4088388 -0.43774283 -1.3238152 -330.35615 0 557100 -330.35615 -330.35615 -0.099106557 -0.26964298 -0.025253137 -0.0024235513 -330.35615 0 557200 -330.35615 -330.35615 -0.32277294 -0.041895809 -0.58206433 -0.34435868 -330.35615 0 557300 -330.35615 -330.35615 -0.045432031 -0.10429449 0.0059596494 -0.037961253 -330.35615 0 557400 -330.35615 -330.35615 -0.061917193 -0.051638984 0.013733859 -0.14784645 -330.35615 0 557500 -330.35615 -330.35615 -0.025343912 -0.020419424 -0.01591815 -0.039694162 -330.35615 0 557564 -330.35615 -330.35615 -0.0003576402 -7.3457522e-05 -0.00060513859 -0.00039432449 -330.35615 0 Loop time of 0.645772 on 1 procs for 785 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 = -330.355760452 -330.356150467 -330.356150467 Force two-norm initial, final = 0.20046 9.60229e-07 Force max component initial, final = 0.161631 7.49589e-07 Final line search alpha, max atom move = 1 7.49589e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54424 | 0.54424 | 0.54424 | 0.0 | 84.28 Neigh | 0.017012 | 0.017012 | 0.017012 | 0.0 | 2.63 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 3.08 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.12 Other | | 0.06366 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557564 -330.33529 -330.33529 176.36321 103.45593 7.4449781 418.18872 -330.33529 0 557600 -330.33679 -330.33679 -29.528912 -41.69825 -0.80890088 -46.079584 -330.33679 0 557700 -330.33685 -330.33685 -5.369548 -6.7612904 -5.6468498 -3.7005038 -330.33685 0 557800 -330.33685 -330.33685 1.6724957 -0.23763908 2.4994044 2.7557219 -330.33685 0 557900 -330.33685 -330.33685 -0.057649244 -0.20513944 -0.037043967 0.069235671 -330.33685 0 558000 -330.33685 -330.33685 0.00010668588 8.659403e-05 -8.6152788e-05 0.0003196164 -330.33685 0 558100 -330.33685 -330.33685 3.2813116e-05 5.7362362e-05 -9.0786619e-06 5.0155648e-05 -330.33685 0 558200 -330.33685 -330.33685 1.107149e-06 1.0236128e-06 6.6149171e-08 2.2316851e-06 -330.33685 0 558300 -330.33685 -330.33685 7.0047135e-09 3.3320746e-08 -1.0096069e-08 -2.2105362e-09 -330.33685 0 558315 -330.33685 -330.33685 -6.0831636e-09 5.5814123e-09 -1.0111269e-08 -1.3719635e-08 -330.33685 0 Loop time of 0.640146 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335294296 -330.336852847 -330.336852847 Force two-norm initial, final = 0.556033 2.99192e-11 Force max component initial, final = 0.517981 1.69922e-11 Final line search alpha, max atom move = 1 1.69922e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53311 | 0.53311 | 0.53311 | 0.0 | 83.28 Neigh | 0.022786 | 0.022786 | 0.022786 | 0.0 | 3.56 Comm | 0.019945 | 0.019945 | 0.019945 | 0.0 | 3.12 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.12 Other | | 0.06339 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558315 -330.28937 -330.28937 311.35803 81.889476 39.090387 813.09424 -330.28937 0 558400 -330.29419 -330.29419 -9.2795402 -16.110541 -3.1465964 -8.5814834 -330.29419 0 558500 -330.29423 -330.29423 1.7899477 2.9385559 1.5055456 0.92574145 -330.29423 0 558600 -330.29423 -330.29423 0.26117509 0.10063381 -0.055564721 0.73845619 -330.29423 0 558700 -330.29423 -330.29423 -0.1544861 -0.15617547 -0.19112878 -0.11615404 -330.29423 0 558800 -330.29423 -330.29423 -0.2082382 -0.3155461 -0.10169979 -0.2074687 -330.29423 0 558900 -330.29423 -330.29423 -0.040360963 -0.060388852 0.017292849 -0.077986886 -330.29423 0 559000 -330.29423 -330.29423 -8.255815e-05 -8.1037094e-05 -2.6193626e-05 -0.00014044373 -330.29423 0 559100 -330.29423 -330.29423 1.1697586e-08 -2.8531299e-07 1.7741134e-07 1.4299441e-07 -330.29423 0 559200 -330.29423 -330.29423 -1.4400642e-08 -2.0552934e-08 -8.1731964e-09 -1.4475794e-08 -330.29423 0 559214 -330.29423 -330.29423 2.6607984e-09 6.5943199e-09 -1.6162162e-09 3.0042916e-09 -330.29423 0 Loop time of 0.744476 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289373434 -330.294225873 -330.294225873 Force two-norm initial, final = 1.05388 9.5565e-12 Force max component initial, final = 1.00727 8.17215e-12 Final line search alpha, max atom move = 1 8.17215e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61995 | 0.61995 | 0.61995 | 0.0 | 83.27 Neigh | 0.026814 | 0.026814 | 0.026814 | 0.0 | 3.60 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 3.29 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.07216 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559214 -330.22746 -330.22746 357.52397 17.885002 52.184921 1002.502 -330.22746 0 559300 -330.23441 -330.23441 -19.456946 -2.1142467 -33.443239 -22.813351 -330.23441 0 559400 -330.23445 -330.23445 -2.1414533 -2.4662479 -3.674986 -0.28312615 -330.23445 0 559500 -330.23445 -330.23445 -0.023294313 0.78546382 -0.58301292 -0.27233384 -330.23445 0 559600 -330.23445 -330.23445 0.35855368 0.3129381 0.42353231 0.33919062 -330.23445 0 559700 -330.23445 -330.23445 -0.0015121274 0.0061986513 -0.015515439 0.0047804054 -330.23445 0 559716 -330.23445 -330.23445 -0.00024053268 1.4033685e-06 -0.0017807084 0.001057707 -330.23445 0 Loop time of 0.434395 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 = -330.227459458 -330.234451854 -330.234451854 Force two-norm initial, final = 1.29379 6.27564e-06 Force max component initial, final = 1.24218 2.20696e-06 Final line search alpha, max atom move = 1 2.20696e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3414 | 0.3414 | 0.3414 | 0.0 | 78.59 Neigh | 0.03841 | 0.03841 | 0.03841 | 0.0 | 8.84 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 3.32 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.03958 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559716 -330.15694 -330.15694 367.87637 -37.847852 60.11163 1081.3653 -330.15694 0 559800 -330.16467 -330.16467 -3.5977275 -7.5971708 -0.41902432 -2.7769874 -330.16467 0 559900 -330.16473 -330.16473 0.12634699 0.60751165 -0.084688642 -0.14378203 -330.16473 0 560000 -330.16473 -330.16473 0.08107266 0.01540018 0.13748902 0.090328778 -330.16473 0 560100 -330.16473 -330.16473 -0.0385591 -0.069267363 -0.059177834 0.012767897 -330.16473 0 560200 -330.16473 -330.16473 -0.012553675 0.008678964 0.026039873 -0.072379861 -330.16473 0 560300 -330.16473 -330.16473 -0.0081223046 -0.0048988554 -0.021549564 0.0020815063 -330.16473 0 560400 -330.16473 -330.16473 -0.0069315509 -0.0063813714 0.012095498 -0.026508779 -330.16473 0 560500 -330.16473 -330.16473 0.0019935224 -0.0017603775 0.0093929035 -0.0016519587 -330.16473 0 560600 -330.16473 -330.16473 0.0002686651 0.0010304914 0.00093924214 -0.0011637382 -330.16473 0 560700 -330.16473 -330.16473 -0.0012244819 0.0020595039 -0.0019965042 -0.0037364454 -330.16473 0 560800 -330.16473 -330.16473 -7.0029623e-06 9.7465662e-05 -0.00017878078 6.0306227e-05 -330.16473 0 560900 -330.16473 -330.16473 1.9254982e-07 1.8713924e-07 7.963689e-08 3.1087331e-07 -330.16473 0 560925 -330.16473 -330.16473 3.3707016e-08 2.1932381e-08 3.9869379e-08 3.9319288e-08 -330.16473 0 Loop time of 0.982119 on 1 procs for 1209 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.156940375 -330.164733565 -330.164733565 Force two-norm initial, final = 1.39593 7.83174e-11 Force max component initial, final = 1.34022 4.94243e-11 Final line search alpha, max atom move = 1 4.94243e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82412 | 0.82412 | 0.82412 | 0.0 | 83.91 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 3.12 Comm | 0.030424 | 0.030424 | 0.030424 | 0.0 | 3.10 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.12 Other | | 0.09551 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 560925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560925 -330.08398 -330.08398 357.35883 -72.98168 62.614739 1082.4434 -330.08398 0 561000 -330.09147 -330.09147 12.528215 23.522703 -17.67328 31.735223 -330.09147 0 561100 -330.09159 -330.09159 9.161391 25.082536 -1.2773801 3.6790171 -330.09159 0 561200 -330.09161 -330.09161 0.47844616 -1.2412908 1.659017 1.0176123 -330.09161 0 561300 -330.09161 -330.09161 -0.24232393 0.4755917 0.82519063 -2.0277541 -330.09161 0 561400 -330.09161 -330.09161 0.062575053 0.072309311 0.06237224 0.053043609 -330.09161 0 561489 -330.09161 -330.09161 0.00055472061 0.0016496687 0.0004670497 -0.00045255656 -330.09161 0 Loop time of 0.568478 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.083983197 -330.091609049 -330.091609049 Force two-norm initial, final = 1.39887 2.72257e-06 Force max component initial, final = 1.34189 2.04612e-06 Final line search alpha, max atom move = 1 2.04612e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41753 | 0.41753 | 0.41753 | 0.0 | 73.45 Neigh | 0.079684 | 0.079684 | 0.079684 | 0.0 | 14.02 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.55 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.11 Other | | 0.05036 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561489 -330.0547 -330.0547 166.34261 52.841844 -25.286132 471.47213 -330.0547 0 561500 -330.05599 -330.05599 4.1264328 25.370726 -16.822988 3.8315608 -330.05599 0 561600 -330.05615 -330.05615 -3.7962577 -3.8826078 -1.3108275 -6.1953376 -330.05615 0 561700 -330.05615 -330.05615 -0.41677271 -0.63238816 -0.56570595 -0.052224011 -330.05615 0 561800 -330.05615 -330.05615 -0.16985429 -0.026649629 -0.20604005 -0.27687319 -330.05615 0 561900 -330.05615 -330.05615 0.0012714098 0.0064836066 0.022443763 -0.02511314 -330.05615 0 562000 -330.05615 -330.05615 -0.0095666076 -0.021671401 -0.011351266 0.0043228443 -330.05615 0 562100 -330.05615 -330.05615 0.00011933175 8.5985299e-05 0.00036023799 -8.8228048e-05 -330.05615 0 562200 -330.05615 -330.05615 -4.2877907e-06 2.3662503e-06 2.4928366e-06 -1.7722459e-05 -330.05615 0 562300 -330.05615 -330.05615 6.5691416e-08 -1.2501417e-07 1.7333145e-07 1.4875696e-07 -330.05615 0 562341 -330.05615 -330.05615 -1.1446474e-08 -3.8485672e-09 -7.4714703e-10 -2.9743707e-08 -330.05615 0 Loop time of 0.679758 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 = -330.054702811 -330.056153617 -330.056153617 Force two-norm initial, final = 0.610822 4.90061e-11 Force max component initial, final = 0.584627 3.68794e-11 Final line search alpha, max atom move = 1 3.68794e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57487 | 0.57487 | 0.57487 | 0.0 | 84.57 Neigh | 0.016872 | 0.016872 | 0.016872 | 0.0 | 2.48 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 3.03 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.06643 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 562341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562341 -329.97581 -329.97581 360.12391 -64.147849 61.457688 1083.0619 -329.97581 0 562400 -329.98292 -329.98292 -11.778122 131.46541 -73.812958 -92.986816 -329.98292 0 562500 -329.98305 -329.98305 -0.073401787 0.65868863 -1.2829606 0.40406665 -329.98305 0 562600 -329.98306 -329.98306 -0.48918714 0.086158372 -1.4538123 -0.099907439 -329.98306 0 562700 -329.98306 -329.98306 -0.28351108 0.82027491 -0.62355002 -1.0472581 -329.98306 0 562800 -329.98306 -329.98306 -0.053771328 -0.026468579 -0.028969682 -0.10587572 -329.98306 0 562881 -329.98306 -329.98306 0.0086895653 0.013018576 0.012082225 0.00096789521 -329.98306 0 Loop time of 0.472182 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975812226 -329.983056398 -329.983056398 Force two-norm initial, final = 1.39675 2.22225e-05 Force max component initial, final = 1.34317 1.61531e-05 Final line search alpha, max atom move = 1 1.61531e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37768 | 0.37768 | 0.37768 | 0.0 | 79.99 Neigh | 0.034177 | 0.034177 | 0.034177 | 0.0 | 7.24 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 3.25 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.04432 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562881 -329.91136 -329.91136 330.41785 -57.406335 61.042236 987.61765 -329.91136 0 562900 -329.91688 -329.91688 -28.840042 -48.383271 3.4050471 -41.541901 -329.91688 0 563000 -329.91725 -329.91725 -5.6309695 -10.001204 -4.5285863 -2.363118 -329.91725 0 563100 -329.91725 -329.91725 -0.46919764 -0.095203129 -0.3558549 -0.95653489 -329.91725 0 563200 -329.91725 -329.91725 -0.80394604 -1.6044992 -0.64322083 -0.16411813 -329.91725 0 563300 -329.91725 -329.91725 -0.61720926 -0.37196458 -0.96289057 -0.51677264 -329.91725 0 563400 -329.91725 -329.91725 0.10649416 0.0981365 0.10902162 0.11232437 -329.91725 0 563428 -329.91725 -329.91725 -0.054165454 0.037020368 -0.070712221 -0.12880451 -329.91725 0 Loop time of 0.472244 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911363439 -329.917250154 -329.917250154 Force two-norm initial, final = 1.27301 0.000192699 Force max component initial, final = 1.22515 0.000159759 Final line search alpha, max atom move = 1 0.000159759 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38307 | 0.38307 | 0.38307 | 0.0 | 81.12 Neigh | 0.029271 | 0.029271 | 0.029271 | 0.0 | 6.20 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 3.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.11 Other | | 0.04421 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563428 -329.85634 -329.85634 290.70623 -51.099099 59.356332 863.86147 -329.85634 0 563500 -329.86071 -329.86071 3.3795083 6.5806743 2.1290972 1.4287533 -329.86071 0 563600 -329.86073 -329.86073 0.61105127 1.1059477 1.0837517 -0.35654563 -329.86073 0 563700 -329.86073 -329.86073 0.39534308 0.80134034 -0.035064914 0.41975382 -329.86073 0 563800 -329.86073 -329.86073 -0.43675012 0.47294646 -0.9260386 -0.85715821 -329.86073 0 563900 -329.86073 -329.86073 -0.57778687 -0.17689113 -1.1957685 -0.36070099 -329.86073 0 564000 -329.86073 -329.86073 -0.31382577 -0.57477339 0.13446016 -0.50116409 -329.86073 0 564100 -329.86073 -329.86073 -0.22771399 0.065337636 -0.37859108 -0.36988851 -329.86073 0 564200 -329.86073 -329.86073 0.058482864 0.069188874 0.033007355 0.073252364 -329.86073 0 564300 -329.86073 -329.86073 0.00015428263 0.00021656059 0.00016345386 8.2833428e-05 -329.86073 0 564400 -329.86073 -329.86073 1.3971373e-05 4.4685961e-05 -9.9258703e-06 7.1540268e-06 -329.86073 0 564500 -329.86073 -329.86073 3.0045837e-07 2.749121e-07 2.5514746e-07 3.7131554e-07 -329.86073 0 564600 -329.86073 -329.86073 8.822356e-09 1.8838387e-08 -2.2940176e-08 3.0568856e-08 -329.86073 0 564604 -329.86073 -329.86073 5.1997463e-10 -3.7389053e-09 -2.5400013e-09 7.8388305e-09 -329.86073 0 Loop time of 0.954559 on 1 procs for 1176 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856342694 -329.860733079 -329.860733079 Force two-norm initial, final = 1.11303 1.77996e-11 Force max component initial, final = 1.07191 9.72556e-12 Final line search alpha, max atom move = 1 9.72556e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80739 | 0.80739 | 0.80739 | 0.0 | 84.58 Neigh | 0.024276 | 0.024276 | 0.024276 | 0.0 | 2.54 Comm | 0.028909 | 0.028909 | 0.028909 | 0.0 | 3.03 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.13 Other | | 0.09252 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 564604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564604 -329.81118 -329.81118 234.98737 -54.674864 47.567519 712.06946 -329.81118 0 564700 -329.81412 -329.81412 -2.4416075 2.4905843 3.2688598 -13.084266 -329.81412 0 564800 -329.81414 -329.81414 0.17766712 -0.33889167 0.76667587 0.10521715 -329.81414 0 564900 -329.81414 -329.81414 0.17326827 0.10078127 0.37773721 0.041286343 -329.81414 0 565000 -329.81414 -329.81414 -0.0025964108 -0.017762157 -0.097273792 0.10724672 -329.81414 0 565100 -329.81414 -329.81414 -4.0405734e-05 -0.00098453103 -0.00020192576 0.0010652396 -329.81414 0 565198 -329.81414 -329.81414 6.9224218e-05 6.5205441e-05 0.00010882717 3.3640038e-05 -329.81414 0 Loop time of 0.519935 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.811183026 -329.81413655 -329.81413655 Force two-norm initial, final = 0.917973 1.77954e-07 Force max component initial, final = 0.88377 1.35093e-07 Final line search alpha, max atom move = 1 1.35093e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42459 | 0.42459 | 0.42459 | 0.0 | 81.66 Neigh | 0.028665 | 0.028665 | 0.028665 | 0.0 | 5.51 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 3.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.04948 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565198 -329.77578 -329.77578 181.50433 -42.559392 37.07217 550.0002 -329.77578 0 565200 -329.77597 -329.77597 -7.5649841 11.439287 18.979979 -53.114218 -329.77597 0 565300 -329.77753 -329.77753 1.5340086 1.6431725 1.1032868 1.8555664 -329.77753 0 565400 -329.77754 -329.77754 0.27487536 0.7280592 0.18751264 -0.090945774 -329.77754 0 565500 -329.77754 -329.77754 0.69560306 0.92641709 -0.18204119 1.3424333 -329.77754 0 565600 -329.77754 -329.77754 -0.0017155953 0.16305528 -0.026832483 -0.14136958 -329.77754 0 565700 -329.77754 -329.77754 0.0079883901 0.015569653 -0.0076064084 0.016001925 -329.77754 0 565800 -329.77754 -329.77754 -3.9225215e-05 -3.4171235e-05 3.5501894e-05 -0.0001190063 -329.77754 0 565900 -329.77754 -329.77754 -1.8905504e-06 -4.0318161e-06 -2.1455905e-06 5.0575542e-07 -329.77754 0 565996 -329.77754 -329.77754 1.0600718e-10 8.5833808e-10 3.0564373e-10 -8.4596025e-10 -329.77754 0 Loop time of 0.683337 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775783685 -329.777539342 -329.777539342 Force two-norm initial, final = 0.708798 6.77806e-12 Force max component initial, final = 0.682758 2.03426e-12 Final line search alpha, max atom move = 1 2.03426e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56778 | 0.56778 | 0.56778 | 0.0 | 83.09 Neigh | 0.027236 | 0.027236 | 0.027236 | 0.0 | 3.99 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 3.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.0662 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 565996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565996 -329.75041 -329.75041 133.76889 -13.250574 26.71607 387.84118 -329.75041 0 566000 -329.75067 -329.75067 -136.6229 -257.28916 -332.89226 180.31274 -329.75067 0 566100 -329.75128 -329.75128 -3.0786967 -6.3518012 -6.2832055 3.3989165 -329.75128 0 566200 -329.75129 -329.75129 -0.95781357 -1.3446909 -1.1582425 -0.37050729 -329.75129 0 566300 -329.75129 -329.75129 -0.16519604 -0.091191434 -0.32985355 -0.074543129 -329.75129 0 566400 -329.75129 -329.75129 -0.008326317 -0.040547939 -0.042966558 0.058535547 -329.75129 0 566500 -329.75129 -329.75129 -0.0038616285 -0.015480658 0.012028814 -0.0081330416 -329.75129 0 566600 -329.75129 -329.75129 -0.0032588134 -0.0029579462 -0.0041832493 -0.0026352446 -329.75129 0 566700 -329.75129 -329.75129 -1.0483311e-05 -0.0023351135 0.001082649 0.0012210146 -329.75129 0 566800 -329.75129 -329.75129 9.7907511e-08 6.9276593e-07 9.1381119e-07 -1.3128546e-06 -329.75129 0 566866 -329.75129 -329.75129 -5.5572e-09 -3.2708667e-09 -5.7489933e-10 -1.2825834e-08 -329.75129 0 Loop time of 0.740796 on 1 procs for 870 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 = -329.750406201 -329.751288037 -329.751288037 Force two-norm initial, final = 0.498646 1.92535e-11 Force max component initial, final = 0.481531 1.59236e-11 Final line search alpha, max atom move = 1 1.59236e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61996 | 0.61996 | 0.61996 | 0.0 | 83.69 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 3.18 Comm | 0.022975 | 0.022975 | 0.022975 | 0.0 | 3.10 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.12 Other | | 0.07327 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566866 -329.7358 -329.7358 83.377746 11.120355 15.753238 223.25965 -329.7358 0 566900 -329.73609 -329.73609 -35.172439 -35.014398 -54.220276 -16.282644 -329.73609 0 567000 -329.7361 -329.7361 0.1329422 -0.38201748 0.5579265 0.22291758 -329.7361 0 567100 -329.7361 -329.7361 0.1516543 -0.010905963 0.40004081 0.065828062 -329.7361 0 567200 -329.7361 -329.7361 0.300971 -0.0042154145 0.4369944 0.470134 -329.7361 0 567300 -329.7361 -329.7361 0.058966027 0.14237984 0.079735533 -0.045217295 -329.7361 0 567400 -329.7361 -329.7361 -0.0050860251 -0.0056652046 -0.035412565 0.025819694 -329.7361 0 567500 -329.7361 -329.7361 -0.0038849122 -0.011448776 -0.0043205489 0.0041145883 -329.7361 0 567600 -329.7361 -329.7361 4.4781747e-06 -0.00012661043 -0.00033952871 0.00047957367 -329.7361 0 567700 -329.7361 -329.7361 3.2599935e-07 8.7923456e-06 -5.6538493e-06 -2.1604983e-06 -329.7361 0 567800 -329.7361 -329.7361 1.4994115e-09 3.5435594e-09 -2.0624464e-09 3.0171215e-09 -329.7361 0 567822 -329.7361 -329.7361 -9.4251202e-09 -1.336289e-08 -5.8765649e-09 -9.035906e-09 -329.7361 0 Loop time of 0.812034 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 = -329.735798124 -329.736099176 -329.736099176 Force two-norm initial, final = 0.28741 2.35507e-11 Force max component initial, final = 0.277224 1.65941e-11 Final line search alpha, max atom move = 1 1.65941e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 85.13 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 1.67 Comm | 0.024562 | 0.024562 | 0.024562 | 0.0 | 3.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.12 Other | | 0.08148 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 567822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567822 -329.73253 -329.73253 20.72634 6.4227628 4.082323 51.673933 -329.73253 0 567900 -329.73256 -329.73256 0.24780695 0.63934213 0.12138019 -0.017301482 -329.73256 0 568000 -329.73256 -329.73256 0.4983974 0.88401044 -0.213501 0.82468276 -329.73256 0 568100 -329.73256 -329.73256 0.43923596 0.95309214 0.54210779 -0.17749206 -329.73256 0 568200 -329.73256 -329.73256 -0.057622886 -0.1274915 0.12727034 -0.1726475 -329.73256 0 568300 -329.73256 -329.73256 -0.068261222 -0.0093213633 -0.11451964 -0.080942667 -329.73256 0 568400 -329.73256 -329.73256 9.5685811e-05 0.00070920065 0.00079783609 -0.0012199793 -329.73256 0 568500 -329.73256 -329.73256 8.791975e-06 8.8304447e-06 5.9439191e-06 1.1601561e-05 -329.73256 0 568600 -329.73256 -329.73256 -2.8204605e-09 -2.6144423e-08 -6.6889274e-08 8.4572315e-08 -329.73256 0 568611 -329.73256 -329.73256 -1.1098519e-08 -9.2707711e-09 -1.5057255e-08 -8.967532e-09 -329.73256 0 Loop time of 0.63153 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732528371 -329.732557124 -329.732557124 Force two-norm initial, final = 0.0684758 2.52856e-11 Force max component initial, final = 0.0641689 1.86986e-11 Final line search alpha, max atom move = 1 1.86986e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54214 | 0.54214 | 0.54214 | 0.0 | 85.84 Neigh | 0.0073309 | 0.0073309 | 0.0073309 | 0.0 | 1.16 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 2.98 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.12 Other | | 0.06233 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568611 -329.74065 -329.74065 -45.517654 -10.047833 -7.6653508 -118.83978 -329.74065 0 568700 -329.74075 -329.74075 0.2484744 0.070015224 0.041928586 0.63347938 -329.74075 0 568800 -329.74075 -329.74075 0.32414408 0.54326541 0.16353554 0.2656313 -329.74075 0 568900 -329.74075 -329.74075 0.29000642 0.52447431 0.090346807 0.25519814 -329.74075 0 569000 -329.74075 -329.74075 0.014171045 -0.035838615 0.26695488 -0.18860313 -329.74075 0 569100 -329.74075 -329.74075 0.0074148257 -0.034321522 0.08496944 -0.028403441 -329.74075 0 569200 -329.74075 -329.74075 0.012669626 0.014099713 0.0071840956 0.016725068 -329.74075 0 569291 -329.74075 -329.74075 0.0012853795 0.00047763222 0.0053288977 -0.0019503914 -329.74075 0 Loop time of 0.567694 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.74065119 -329.740754274 -329.740754274 Force two-norm initial, final = 0.154292 8.56413e-06 Force max component initial, final = 0.147578 6.61725e-06 Final line search alpha, max atom move = 1 6.61725e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48642 | 0.48642 | 0.48642 | 0.0 | 85.68 Neigh | 0.0066819 | 0.0066819 | 0.0066819 | 0.0 | 1.18 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 2.99 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.05676 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 569291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569291 -329.75977 -329.75977 -100.81208 -3.1543713 -18.657239 -280.62463 -329.75977 0 569300 -329.76017 -329.76017 -30.196197 -26.731462 -82.363202 18.506072 -329.76017 0 569400 -329.76026 -329.76026 1.0464881 -3.4744383 3.1379622 3.4759403 -329.76026 0 569500 -329.76026 -329.76026 0.85132253 0.57462488 0.27283433 1.7065084 -329.76026 0 569600 -329.76026 -329.76026 0.33820784 0.60485326 0.18436022 0.22541004 -329.76026 0 569669 -329.76026 -329.76026 0.00033531342 0.002678886 0.0019559048 -0.0036288506 -329.76026 0 Loop time of 0.313706 on 1 procs for 378 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 = -329.759765577 -329.760261231 -329.760261231 Force two-norm initial, final = 0.361353 1.3849e-05 Force max component initial, final = 0.348473 4.5063e-06 Final line search alpha, max atom move = 1 4.5063e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26053 | 0.26053 | 0.26053 | 0.0 | 83.05 Neigh | 0.013599 | 0.013599 | 0.013599 | 0.0 | 4.34 Comm | 0.0096607 | 0.0096607 | 0.0096607 | 0.0 | 3.08 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.12 Other | | 0.02947 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 569669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569669 -329.78915 -329.78915 -143.17475 23.701664 -28.039678 -425.18623 -329.78915 0 569700 -329.79022 -329.79022 -11.493585 -2.7691434 -19.783121 -11.928491 -329.79022 0 569800 -329.7903 -329.7903 -0.16316843 -2.0904801 1.6041172 -0.0031423759 -329.7903 0 569900 -329.7903 -329.7903 0.74315945 0.50300046 1.3619252 0.36455263 -329.7903 0 570000 -329.7903 -329.7903 0.36538977 0.71973452 0.15649296 0.21994183 -329.7903 0 570100 -329.79031 -329.79031 0.23921045 0.25685484 0.40319806 0.057578436 -329.79031 0 570200 -329.79031 -329.79031 0.0058036804 0.0016570997 -0.031311221 0.047065162 -329.79031 0 570205 -329.79031 -329.79031 -0.014042267 0.0042917358 -0.011065567 -0.035352969 -329.79031 0 Loop time of 0.480789 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.78915101 -329.790305034 -329.790305034 Force two-norm initial, final = 0.547797 4.65799e-05 Force max component initial, final = 0.52794 4.38988e-05 Final line search alpha, max atom move = 1 4.38988e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39021 | 0.39021 | 0.39021 | 0.0 | 81.16 Neigh | 0.029883 | 0.029883 | 0.029883 | 0.0 | 6.22 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 3.18 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04469 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 570205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570205 -329.82826 -329.82826 -186.80254 41.537719 -36.917014 -565.02831 -329.82826 0 570300 -329.83034 -329.83034 13.327165 24.054517 14.412938 1.5140406 -329.83034 0 570400 -329.83035 -329.83035 -0.34777887 -0.24342893 -0.018268989 -0.78163868 -329.83035 0 570500 -329.83035 -329.83035 -0.67044885 -1.3005679 -0.58411446 -0.12666415 -329.83035 0 570600 -329.83035 -329.83035 -0.018863382 1.315316 -1.0150221 -0.35688403 -329.83035 0 570700 -329.83035 -329.83035 -0.057226801 -0.083331748 0.06625118 -0.15459983 -329.83035 0 570800 -329.83035 -329.83035 0.0066597894 0.013783993 0.0082225655 -0.0020271906 -329.83035 0 570900 -329.83035 -329.83035 0.00037944532 0.0002831864 0.00037402564 0.00048112392 -329.83035 0 571000 -329.83035 -329.83035 4.1680399e-07 6.3021581e-08 7.8518987e-07 4.0220052e-07 -329.83035 0 571032 -329.83035 -329.83035 1.0394218e-08 2.8646669e-08 2.973243e-08 -2.7196445e-08 -329.83035 0 Loop time of 0.67966 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828264154 -329.830348404 -329.830348404 Force two-norm initial, final = 0.72837 1.15127e-10 Force max component initial, final = 0.701489 3.69073e-11 Final line search alpha, max atom move = 1 3.69073e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56887 | 0.56887 | 0.56887 | 0.0 | 83.70 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 3.63 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 3.06 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.12 Other | | 0.06438 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571032 -329.87715 -329.87715 -235.60713 40.531392 -44.79698 -702.55579 -329.87715 0 571100 -329.8804 -329.8804 -12.269866 -13.136793 -25.518344 1.8455391 -329.8804 0 571200 -329.88047 -329.88047 0.59571697 0.61357129 0.58946622 0.58411339 -329.88047 0 571300 -329.88047 -329.88047 -0.23812935 -0.51339854 -0.29117095 0.090181446 -329.88047 0 571400 -329.88047 -329.88047 0.036718752 0.049260283 0.059376239 0.0015197333 -329.88047 0 571421 -329.88047 -329.88047 0.025643544 0.0062062137 0.035104128 0.03562029 -329.88047 0 Loop time of 0.355653 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 = -329.877152365 -329.880467596 -329.880467596 Force two-norm initial, final = 0.904361 7.03458e-05 Force max component initial, final = 0.872086 4.42199e-05 Final line search alpha, max atom move = 1 4.42199e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27905 | 0.27905 | 0.27905 | 0.0 | 78.46 Neigh | 0.031949 | 0.031949 | 0.031949 | 0.0 | 8.98 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 3.30 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.03244 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571421 -329.93619 -329.93619 -281.80946 34.371178 -50.534897 -829.26467 -329.93619 0 571500 -329.94088 -329.94088 65.061466 64.076488 49.075537 82.032372 -329.94088 0 571600 -329.94092 -329.94092 -0.39679949 -0.40791556 -0.44802021 -0.3344627 -329.94092 0 571700 -329.94092 -329.94092 -0.1339468 -0.084141932 -0.19074667 -0.1269518 -329.94092 0 571800 -329.94092 -329.94092 0.039372013 -0.017505271 -0.034329053 0.16995036 -329.94092 0 571900 -329.94092 -329.94092 -0.0014299041 0.0055339702 0.023785472 -0.033609154 -329.94092 0 572000 -329.94092 -329.94092 -0.00067884871 -0.0076749591 -0.0027666446 0.0084050575 -329.94092 0 572100 -329.94092 -329.94092 0.00066554264 -7.7187414e-05 0.002238546 -0.00016473068 -329.94092 0 572200 -329.94092 -329.94092 -4.0993962e-06 -4.180844e-06 -3.9540234e-06 -4.163321e-06 -329.94092 0 572257 -329.94092 -329.94092 8.6161349e-08 7.4179591e-08 9.1127336e-08 9.317712e-08 -329.94092 0 Loop time of 0.696016 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 = -329.936185737 -329.940917589 -329.940917589 Force two-norm initial, final = 1.06624 2.74588e-10 Force max component initial, final = 1.02914 1.15651e-10 Final line search alpha, max atom move = 1 1.15651e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57447 | 0.57447 | 0.57447 | 0.0 | 82.54 Neigh | 0.033426 | 0.033426 | 0.033426 | 0.0 | 4.80 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 3.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.06543 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 572257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572257 -330.00491 -330.00491 -315.45266 36.822028 -54.350362 -928.82963 -330.00491 0 572300 -330.01081 -330.01081 -1.1649161 1.2943067 -6.8719638 2.0829089 -330.01081 0 572400 -330.01101 -330.01101 -4.4245556 -2.741203 -8.2508754 -2.2815884 -330.01101 0 572500 -330.01101 -330.01101 -2.1551836 -2.7633589 -0.4859464 -3.2162456 -330.01101 0 572600 -330.01101 -330.01101 0.060455742 0.12399761 0.1103082 -0.05293858 -330.01101 0 572700 -330.01101 -330.01101 -0.084133884 -0.065567515 -0.087995585 -0.098838552 -330.01101 0 572800 -330.01101 -330.01101 -0.055314184 -0.10171233 -0.057002575 -0.0072276459 -330.01101 0 572900 -330.01101 -330.01101 -0.0038538897 -0.00067137109 -0.0018672773 -0.0090230208 -330.01101 0 573000 -330.01101 -330.01101 -0.0027062094 -0.0025194251 -0.0013805731 -0.00421863 -330.01101 0 573023 -330.01101 -330.01101 0.00043584532 0.00019247362 0.00054037048 0.00057469186 -330.01101 0 Loop time of 0.64668 on 1 procs for 766 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.004909779 -330.011009629 -330.011009629 Force two-norm initial, final = 1.19412 1.0114e-06 Force max component initial, final = 1.15241 7.13147e-07 Final line search alpha, max atom move = 1 7.13147e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5333 | 0.5333 | 0.5333 | 0.0 | 82.47 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 4.94 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.12 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.06035 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 573023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573023 -330.08106 -330.08106 -324.73596 51.203323 -48.444263 -976.96695 -330.08106 0 573100 -330.08809 -330.08809 -0.49965226 7.5874994 -6.3115851 -2.7748711 -330.08809 0 573200 -330.0882 -330.0882 1.2530474 0.19631108 1.4620777 2.1007535 -330.0882 0 573300 -330.0882 -330.0882 0.76491385 1.2094295 -0.39757168 1.4828838 -330.0882 0 573400 -330.0882 -330.0882 0.17437611 -0.063116444 0.39713575 0.18910903 -330.0882 0 573500 -330.0882 -330.0882 0.11100319 -0.021898591 0.16051858 0.19438956 -330.0882 0 573600 -330.0882 -330.0882 0.026087967 -0.0078551458 0.059692064 0.026426983 -330.0882 0 573700 -330.0882 -330.0882 0.11179794 0.11818661 -0.040446304 0.25765351 -330.0882 0 573800 -330.0882 -330.0882 0.0020367171 0.027132865 -0.029525578 0.0085028639 -330.0882 0 573900 -330.0882 -330.0882 -5.6346605e-06 0.00014621667 -0.00012285809 -4.0262558e-05 -330.0882 0 574000 -330.0882 -330.0882 -1.1714854e-06 -1.0196797e-05 7.6989496e-06 -1.0166087e-06 -330.0882 0 574100 -330.0882 -330.0882 -6.3407086e-07 -7.5710888e-07 -4.4308146e-07 -7.0202223e-07 -330.0882 0 574122 -330.0882 -330.0882 6.499644e-08 1.1476089e-07 2.0574307e-08 5.965412e-08 -330.0882 0 Loop time of 0.904039 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.081056653 -330.088196947 -330.088196947 Force two-norm initial, final = 1.25768 1.64929e-10 Force max component initial, final = 1.21179 1.42272e-10 Final line search alpha, max atom move = 1 1.42272e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76015 | 0.76015 | 0.76015 | 0.0 | 84.08 Neigh | 0.029274 | 0.029274 | 0.029274 | 0.0 | 3.24 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 3.09 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.11 Other | | 0.08549 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 574122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574122 -330.16026 -330.16026 -328.53212 45.641556 -48.536653 -982.70126 -330.16026 0 574200 -330.16779 -330.16779 -5.3707089 -6.527259 -6.764705 -2.8201626 -330.16779 0 574300 -330.16787 -330.16787 0.082574352 0.12127737 0.051933233 0.074512455 -330.16787 0 574400 -330.16787 -330.16787 0.11415583 0.0067363702 0.18925101 0.14648011 -330.16787 0 574500 -330.16787 -330.16787 -0.013255109 -0.013092752 -0.010608126 -0.016064449 -330.16787 0 574600 -330.16787 -330.16787 0.00023783744 0.00026362085 0.0001528236 0.00029706786 -330.16787 0 574700 -330.16787 -330.16787 -5.605053e-08 -1.2414448e-05 -8.5905695e-07 1.3105353e-05 -330.16787 0 574800 -330.16787 -330.16787 -7.2527979e-07 -8.4564905e-07 -1.2564283e-06 -7.3762069e-08 -330.16787 0 574805 -330.16787 -330.16787 2.9925914e-08 1.6657262e-07 3.868606e-07 -4.6365548e-07 -330.16787 0 Loop time of 0.58944 on 1 procs for 683 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 = -330.160257539 -330.167874791 -330.167874791 Force two-norm initial, final = 1.2667 7.88485e-10 Force max component initial, final = 1.21856 5.75072e-10 Final line search alpha, max atom move = 1 5.75072e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47619 | 0.47619 | 0.47619 | 0.0 | 80.79 Neigh | 0.039382 | 0.039382 | 0.039382 | 0.0 | 6.68 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 3.17 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.05433 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574805 -330.23658 -330.23658 -316.39702 21.739125 -44.414332 -926.51585 -330.23658 0 574900 -330.24389 -330.24389 -1.8516841 -3.3240019 -3.4284701 1.1974196 -330.24389 0 575000 -330.24396 -330.24396 0.76466544 0.93929252 -0.079826827 1.4345306 -330.24396 0 575100 -330.24396 -330.24396 0.57766827 0.13360382 0.32091164 1.2784893 -330.24396 0 575200 -330.24397 -330.24397 -0.014605931 -0.094572872 0.10558778 -0.0548327 -330.24397 0 575300 -330.24397 -330.24397 0.0022095856 0.0023149776 0.0029111155 0.0014026636 -330.24397 0 575400 -330.24397 -330.24397 2.604862e-06 3.8780703e-06 -2.9952982e-07 4.2360455e-06 -330.24397 0 575500 -330.24397 -330.24397 -4.8457209e-07 -2.5814153e-06 3.3826216e-06 -2.2549226e-06 -330.24397 0 575600 -330.24397 -330.24397 -1.8163521e-09 -4.8087431e-09 -8.8802244e-09 8.2399113e-09 -330.24397 0 575622 -330.24397 -330.24397 5.7323066e-09 -4.2518433e-09 2.4298471e-09 1.9018916e-08 -330.24397 0 Loop time of 0.666605 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.236576594 -330.24396523 -330.24396523 Force two-norm initial, final = 1.19575 2.63786e-11 Force max component initial, final = 1.14857 2.35829e-11 Final line search alpha, max atom move = 1 2.35829e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54839 | 0.54839 | 0.54839 | 0.0 | 82.27 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 5.28 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 3.09 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.11 Other | | 0.06152 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575622 -330.30312 -330.30312 -291.08125 -24.115307 -42.044377 -807.08406 -330.30312 0 575700 -330.30921 -330.30921 3.4753693 -0.53408412 7.1244715 3.8357204 -330.30921 0 575800 -330.30928 -330.30928 0.34980914 0.36345996 0.38038678 0.30558067 -330.30928 0 575900 -330.30928 -330.30928 0.091759945 0.1420045 0.73466279 -0.60138745 -330.30928 0 576000 -330.30928 -330.30928 0.034540363 -0.051742973 0.086931735 0.068432326 -330.30928 0 576100 -330.30928 -330.30928 0.042089887 0.13892955 -0.010944233 -0.0017156563 -330.30928 0 576139 -330.30928 -330.30928 -0.029564963 -0.0024813293 -0.022061563 -0.064151995 -330.30928 0 Loop time of 0.443705 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303124289 -330.309277454 -330.309277454 Force two-norm initial, final = 1.04356 8.467e-05 Force max component initial, final = 1.00025 7.95236e-05 Final line search alpha, max atom move = 1 7.95236e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35753 | 0.35753 | 0.35753 | 0.0 | 80.58 Neigh | 0.030244 | 0.030244 | 0.030244 | 0.0 | 6.82 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04097 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576139 -330.35243 -330.35243 -227.20388 -64.365934 -26.405207 -590.84051 -330.35243 0 576200 -330.35613 -330.35613 -0.76235494 -21.528067 30.034626 -10.793625 -330.35613 0 576300 -330.35621 -330.35621 -0.86609001 -0.72865291 -0.81572076 -1.0538963 -330.35621 0 576400 -330.35622 -330.35622 -0.48016003 -0.1718504 -0.33043987 -0.93818982 -330.35622 0 576500 -330.35622 -330.35622 -0.066916046 -0.20720749 -0.0010174462 0.007476795 -330.35622 0 576600 -330.35622 -330.35622 -0.038527643 -0.10145645 0.037583117 -0.051709599 -330.35622 0 576700 -330.35622 -330.35622 -0.075561647 -0.085766678 0.016438164 -0.15735643 -330.35622 0 576800 -330.35622 -330.35622 -0.0015714584 -0.00083546447 -0.00080278803 -0.0030761226 -330.35622 0 576900 -330.35622 -330.35622 0.00036468326 0.0017249275 0.0010054398 -0.0016363175 -330.35622 0 577000 -330.35622 -330.35622 2.077659e-07 1.9977524e-06 4.6313832e-06 -6.0058379e-06 -330.35622 0 577100 -330.35622 -330.35622 -4.5045697e-07 -3.1107314e-07 -5.7256605e-07 -4.6773173e-07 -330.35622 0 577157 -330.35622 -330.35622 9.3185863e-09 1.0339026e-07 -8.3049437e-08 7.6149343e-09 -330.35622 0 Loop time of 0.856203 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352425522 -330.356216078 -330.356216078 Force two-norm initial, final = 0.769144 1.66084e-10 Force max component initial, final = 0.732067 1.28059e-10 Final line search alpha, max atom move = 1 1.28059e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71493 | 0.71493 | 0.71493 | 0.0 | 83.50 Neigh | 0.032408 | 0.032408 | 0.032408 | 0.0 | 3.79 Comm | 0.026351 | 0.026351 | 0.026351 | 0.0 | 3.08 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.12 Other | | 0.0813 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 577157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577157 -330.37807 -330.37807 -109.29264 -77.289232 5.2022306 -255.79091 -330.37807 0 577200 -330.37896 -330.37896 4.8815951 2.2871377 12.311994 0.045653394 -330.37896 0 577300 -330.37901 -330.37901 0.41300939 -2.4038122 4.354618 -0.71177765 -330.37901 0 577400 -330.37901 -330.37901 1.0275819 1.9767677 0.62286075 0.48311734 -330.37901 0 577500 -330.37901 -330.37901 0.42056965 0.84892551 0.45497389 -0.042190458 -330.37901 0 577600 -330.37901 -330.37901 -0.15101955 -0.59565633 -0.44607885 0.58867653 -330.37901 0 577700 -330.37901 -330.37901 -0.11387738 0.016747129 -0.15152804 -0.20685123 -330.37901 0 577800 -330.37901 -330.37901 -0.038099908 -0.052473376 -0.061913951 8.7604255e-05 -330.37901 0 577900 -330.37901 -330.37901 -0.0061714068 -0.0086165597 -0.0070119953 -0.0028856653 -330.37901 0 578000 -330.37901 -330.37901 -8.652541e-07 2.2921245e-06 -5.8161004e-06 9.2821363e-07 -330.37901 0 578100 -330.37901 -330.37901 1.0107828e-08 -9.516406e-08 1.3832549e-07 -1.2837942e-08 -330.37901 0 578200 -330.37901 -330.37901 -5.2376754e-10 6.9177427e-11 3.9204837e-10 -2.0325284e-09 -330.37901 0 578219 -330.37901 -330.37901 -1.9723377e-09 -2.1587968e-09 -9.0940151e-10 -2.8488148e-09 -330.37901 0 Loop time of 0.911235 on 1 procs for 1062 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378072628 -330.379014883 -330.379014883 Force two-norm initial, final = 0.347589 5.00532e-12 Force max component initial, final = 0.316865 3.52922e-12 Final line search alpha, max atom move = 1 3.52922e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76438 | 0.76438 | 0.76438 | 0.0 | 83.88 Neigh | 0.03034 | 0.03034 | 0.03034 | 0.0 | 3.33 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 3.06 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.04 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.12 Other | | 0.08722 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578219 -330.37577 -330.37577 77.018758 -54.125319 67.067685 218.11391 -330.37577 0 578300 -330.3763 -330.3763 0.36579563 0.17274951 0.26839426 0.65624312 -330.3763 0 578400 -330.37631 -330.37631 -5.2574559 -3.8024977 -7.746369 -4.223501 -330.37631 0 578500 -330.37631 -330.37631 0.10532737 0.076596256 0.050706333 0.18867952 -330.37631 0 578600 -330.37631 -330.37631 0.00062720283 -0.0029732618 0.00059539327 0.0042594771 -330.37631 0 578700 -330.37631 -330.37631 3.2039633e-05 -0.00027395916 5.7602543e-05 0.00031247552 -330.37631 0 578800 -330.37631 -330.37631 -3.7997392e-06 -5.3950774e-06 -5.9102139e-06 -9.3926362e-08 -330.37631 0 578900 -330.37631 -330.37631 -1.674153e-07 -2.1694008e-07 -2.152507e-07 -7.0055127e-08 -330.37631 0 578952 -330.37631 -330.37631 -3.5294647e-08 2.0112871e-08 -6.0011548e-08 -6.5985265e-08 -330.37631 0 Loop time of 0.632158 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375770468 -330.376310094 -330.376310094 Force two-norm initial, final = 0.304024 1.13525e-10 Force max component initial, final = 0.270161 8.17253e-11 Final line search alpha, max atom move = 1 8.17253e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52498 | 0.52498 | 0.52498 | 0.0 | 83.05 Neigh | 0.026061 | 0.026061 | 0.026061 | 0.0 | 4.12 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 3.11 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.12 Other | | 0.06053 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578952 -330.34759 -330.34759 211.52753 -62.799631 121.16695 576.21529 -330.34759 0 579000 -330.35007 -330.35007 -22.780139 -50.66167 -2.6255529 -15.053196 -330.35007 0 579100 -330.35017 -330.35017 0.9704938 2.0015732 -0.2915947 1.2015029 -330.35017 0 579200 -330.35017 -330.35017 0.58058911 -0.24197975 0.43673873 1.5470083 -330.35017 0 579300 -330.35018 -330.35018 -0.66834241 -1.1621253 -0.24041873 -0.60248322 -330.35018 0 579400 -330.35018 -330.35018 -1.1047067 -1.4035201 0.38734913 -2.2979493 -330.35018 0 579500 -330.35018 -330.35018 -0.082089334 -0.18316948 0.10785992 -0.17095844 -330.35018 0 579600 -330.35018 -330.35018 -0.0077642744 0.002668617 -0.010104773 -0.015856667 -330.35018 0 579601 -330.35018 -330.35018 0.012511968 0.015331764 -0.00056792855 0.022772069 -330.35018 0 Loop time of 0.569099 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347587236 -330.350176129 -330.350176129 Force two-norm initial, final = 0.762667 4.04798e-05 Force max component initial, final = 0.713758 2.82032e-05 Final line search alpha, max atom move = 1 2.82032e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46559 | 0.46559 | 0.46559 | 0.0 | 81.81 Neigh | 0.031689 | 0.031689 | 0.031689 | 0.0 | 5.57 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 3.12 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05325 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579601 -330.30241 -330.30241 268.8815 -91.95385 147.78633 750.81201 -330.30241 0 579700 -330.30655 -330.30655 4.1185717 8.7084377 -7.4500321 11.09731 -330.30655 0 579800 -330.30656 -330.30656 0.019483767 0.20467184 -0.014757543 -0.131463 -330.30656 0 579900 -330.30656 -330.30656 -0.0010119733 -0.083486372 0.050013069 0.030437384 -330.30656 0 580000 -330.30656 -330.30656 0.16188826 0.45969481 0.11365794 -0.08768798 -330.30656 0 580100 -330.30656 -330.30656 -0.0044524848 -0.0035556035 0.00027215406 -0.010074005 -330.30656 0 580200 -330.30656 -330.30656 -0.01424501 -0.013447841 -0.00080692243 -0.028480265 -330.30656 0 580300 -330.30656 -330.30656 -0.00079463089 -0.0004083746 -0.00090704191 -0.0010684762 -330.30656 0 580400 -330.30656 -330.30656 -5.5285915e-07 -2.1255573e-08 3.5215183e-06 -5.1588402e-06 -330.30656 0 580467 -330.30656 -330.30656 5.0095469e-09 1.9035471e-09 -3.5453561e-10 1.3479629e-08 -330.30656 0 Loop time of 0.75952 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302412734 -330.30656415 -330.30656415 Force two-norm initial, final = 0.992627 3.18708e-11 Force max component initial, final = 0.930161 1.66963e-11 Final line search alpha, max atom move = 1 1.66963e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62461 | 0.62461 | 0.62461 | 0.0 | 82.24 Neigh | 0.037715 | 0.037715 | 0.037715 | 0.0 | 4.97 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 3.13 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.12 Other | | 0.07232 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580467 -330.24785 -330.24785 284.94935 -117.28489 153.10138 819.03154 -330.24785 0 580500 -330.25242 -330.25242 -98.317597 -124.04205 -55.390204 -115.52053 -330.25242 0 580600 -330.25263 -330.25263 0.11016564 0.71667188 0.10737614 -0.4935511 -330.25263 0 580700 -330.25263 -330.25263 -0.9111229 -0.41725288 -2.0225247 -0.29359107 -330.25263 0 580800 -330.25263 -330.25263 -0.79367721 -1.7209067 -0.42769313 -0.23243178 -330.25263 0 580900 -330.25263 -330.25263 -0.40420848 -0.47771397 -0.18364828 -0.55126318 -330.25263 0 581000 -330.25263 -330.25263 -0.010160401 -0.021562668 9.4384134e-05 -0.0090129193 -330.25263 0 581100 -330.25263 -330.25263 -0.0001094437 9.5271779e-05 -0.00027356478 -0.00015003809 -330.25263 0 581200 -330.25263 -330.25263 -3.2504224e-06 4.4259946e-05 -5.3753351e-05 -2.5786195e-07 -330.25263 0 581300 -330.25263 -330.25263 1.1415737e-08 1.7738234e-08 8.9320154e-09 7.5769614e-09 -330.25263 0 581345 -330.25263 -330.25263 -3.3237246e-09 -4.1134292e-09 -1.0038291e-09 -4.8539155e-09 -330.25263 0 Loop time of 0.731829 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 = -330.247847918 -330.252630497 -330.252630497 Force two-norm initial, final = 1.08356 1.15483e-11 Force max component initial, final = 1.01485 6.01327e-12 Final line search alpha, max atom move = 1 6.01327e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6132 | 0.6132 | 0.6132 | 0.0 | 83.79 Neigh | 0.025772 | 0.025772 | 0.025772 | 0.0 | 3.52 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 3.05 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.12 Other | | 0.06947 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 581345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581345 -330.19014 -330.19014 281.48394 -122.28272 149.20547 817.52907 -330.19014 0 581400 -330.19463 -330.19463 -0.66228265 -14.517147 7.0000916 5.5302077 -330.19463 0 581500 -330.19471 -330.19471 -4.0343827 -2.4024229 -5.8984168 -3.8023084 -330.19471 0 581600 -330.19471 -330.19471 -0.3939519 0.45569199 -0.90759342 -0.72995428 -330.19471 0 581700 -330.19471 -330.19471 -0.12120795 -0.22586741 -0.34060947 0.20285304 -330.19471 0 581800 -330.19471 -330.19471 0.0094767842 0.10252719 0.0037874952 -0.077884329 -330.19471 0 581900 -330.19471 -330.19471 7.2197669e-05 0.0027849411 0.0043217556 -0.0068901037 -330.19471 0 582000 -330.19471 -330.19471 -0.0055259603 0.0049909782 -0.0077467472 -0.013822112 -330.19471 0 582100 -330.19471 -330.19471 -0.00023674808 0.00065604057 0.00021128573 -0.0015775705 -330.19471 0 582200 -330.19471 -330.19471 -1.63308e-05 -2.1001163e-05 -1.5443815e-05 -1.2547422e-05 -330.19471 0 582289 -330.19471 -330.19471 1.3372298e-08 1.3060829e-08 -7.0195046e-08 9.7251111e-08 -330.19471 0 Loop time of 0.815264 on 1 procs for 944 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.190144105 -330.194713694 -330.194713694 Force two-norm initial, final = 1.08099 1.53598e-10 Force max component initial, final = 1.01318 1.20504e-10 Final line search alpha, max atom move = 1 1.20504e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6793 | 0.6793 | 0.6793 | 0.0 | 83.32 Neigh | 0.031617 | 0.031617 | 0.031617 | 0.0 | 3.88 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 3.06 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.11 Other | | 0.07828 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582289 -330.1341 -330.1341 264.60183 -108.90215 136.72297 765.98469 -330.1341 0 582300 -330.13758 -330.13758 -157.20388 -171.10361 -49.845983 -250.66205 -330.13758 0 582400 -330.13805 -330.13805 -4.4749457 -7.8982167 -6.3419127 0.81529229 -330.13805 0 582500 -330.13805 -330.13805 -1.1826632 -0.29534025 -2.1308572 -1.121792 -330.13805 0 582600 -330.13805 -330.13805 -0.34057605 -0.36607588 -0.70198019 0.046327926 -330.13805 0 582700 -330.13805 -330.13805 0.0082973443 -0.0048467506 0.02218354 0.0075552434 -330.13805 0 582800 -330.13805 -330.13805 0.036107199 0.045939953 0.060446671 0.001934973 -330.13805 0 582810 -330.13805 -330.13805 0.0067645672 0.051242956 -0.028632076 -0.0023171778 -330.13805 0 Loop time of 0.438374 on 1 procs for 521 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 = -330.134097977 -330.138050766 -330.138050766 Force two-norm initial, final = 1.01068 8.85885e-05 Force max component initial, final = 0.94948 6.35438e-05 Final line search alpha, max atom move = 1 6.35438e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35705 | 0.35705 | 0.35705 | 0.0 | 81.45 Neigh | 0.026418 | 0.026418 | 0.026418 | 0.0 | 6.03 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 3.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.11 Other | | 0.0404 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 582810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582810 -330.08364 -330.08364 239.44806 -80.305295 119.90128 678.74819 -330.08364 0 582900 -330.08667 -330.08667 3.4962911 11.467539 -0.51281766 -0.46584822 -330.08667 0 583000 -330.08668 -330.08668 -0.1350945 0.162319 -0.016957461 -0.55064503 -330.08668 0 583100 -330.08668 -330.08668 -0.24703428 -0.32535767 -0.98449433 0.56874916 -330.08668 0 583200 -330.08668 -330.08668 0.12619091 0.35464672 0.035924371 -0.011998377 -330.08668 0 583300 -330.08668 -330.08668 0.21710372 0.41034559 0.25826637 -0.017300794 -330.08668 0 583400 -330.08668 -330.08668 0.029887595 0.018462792 0.036138982 0.035061011 -330.08668 0 583500 -330.08668 -330.08668 0.046184856 0.10292735 -0.020275661 0.055902882 -330.08668 0 583600 -330.08668 -330.08668 0.022786433 0.040239566 0.0074966007 0.020623133 -330.08668 0 583700 -330.08668 -330.08668 -0.00068603201 -0.00090622963 -0.00044287003 -0.00070899636 -330.08668 0 583761 -330.08668 -330.08668 3.1062477e-06 8.3922169e-06 -6.1293397e-06 7.0558659e-06 -330.08668 0 Loop time of 0.812608 on 1 procs for 951 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 = -330.083639945 -330.08668108 -330.08668108 Force two-norm initial, final = 0.892399 1.74155e-08 Force max component initial, final = 0.84151 1.0408e-08 Final line search alpha, max atom move = 1 1.0408e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66886 | 0.66886 | 0.66886 | 0.0 | 82.31 Neigh | 0.03988 | 0.03988 | 0.03988 | 0.0 | 4.91 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 3.14 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.12 Other | | 0.07719 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 583761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583761 -330.04129 -330.04129 206.997 -48.402785 101.59919 567.79459 -330.04129 0 583800 -330.0433 -330.0433 3.1728741 -2.8565937 3.4529785 8.9222374 -330.0433 0 583900 -330.04333 -330.04333 3.4311413 -1.3711923 3.9834432 7.6811729 -330.04333 0 584000 -330.04334 -330.04334 -30.869834 -38.166666 -33.415072 -21.027763 -330.04334 0 584100 -330.04336 -330.04336 2.1292857 2.0267733 1.8480485 2.5130354 -330.04336 0 584200 -330.04336 -330.04336 -0.0027606658 0.0044249996 -0.0028582039 -0.0098487931 -330.04336 0 584300 -330.04336 -330.04336 -0.0021781129 -0.0034216619 -0.0054292904 0.0023166135 -330.04336 0 584400 -330.04336 -330.04336 1.9841176e-05 -3.3258738e-05 9.0091236e-06 8.3773143e-05 -330.04336 0 584500 -330.04336 -330.04336 2.2953595e-05 4.2693835e-05 2.7915798e-06 2.3375371e-05 -330.04336 0 584573 -330.04336 -330.04336 2.2481433e-09 1.8507954e-09 6.5065196e-09 -1.6128852e-09 -330.04336 0 Loop time of 0.694026 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041286951 -330.043357227 -330.043357227 Force two-norm initial, final = 0.743903 1.11232e-11 Force max component initial, final = 0.704072 8.06925e-12 Final line search alpha, max atom move = 1 8.06925e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56131 | 0.56131 | 0.56131 | 0.0 | 80.88 Neigh | 0.045212 | 0.045212 | 0.045212 | 0.0 | 6.51 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 3.18 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.12 Other | | 0.06442 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 113 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 : 584573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584573 -330.00852 -330.00852 159.17242 -26.29052 73.066241 430.74153 -330.00852 0 584600 -330.00966 -330.00966 12.169051 11.461444 17.228692 7.817019 -330.00966 0 584700 -330.00972 -330.00972 0.43683674 -0.11475565 4.3039199 -2.878654 -330.00972 0 584800 -330.00972 -330.00972 0.2907581 0.70608554 0.47684124 -0.31065247 -330.00972 0 584900 -330.00972 -330.00972 0.18801451 0.19020881 0.14598552 0.2278492 -330.00972 0 584986 -330.00972 -330.00972 -0.006954742 -0.004053503 -0.0025644308 -0.014246292 -330.00972 0 Loop time of 0.346995 on 1 procs for 413 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 = -330.008517788 -330.009720998 -330.009720998 Force two-norm initial, final = 0.562396 2.07214e-05 Force max component initial, final = 0.534208 1.76675e-05 Final line search alpha, max atom move = 1 1.76675e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28346 | 0.28346 | 0.28346 | 0.0 | 81.69 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 5.62 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 3.23 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.12 Other | | 0.03234 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 584986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584986 -329.98629 -329.98629 109.70522 -2.8709946 46.083363 285.90328 -329.98629 0 585000 -329.98675 -329.98675 12.157302 8.5292398 22.398604 5.5440617 -329.98675 0 585100 -329.98682 -329.98682 -0.71542819 -1.1320249 -0.1607879 -0.85347175 -329.98682 0 585200 -329.98682 -329.98682 0.56090676 0.25629754 0.62745892 0.79896382 -329.98682 0 585300 -329.98682 -329.98682 -0.023342281 -0.030818166 -0.03044358 -0.0087650983 -329.98682 0 585400 -329.98682 -329.98682 0.051792126 0.042997831 0.049946889 0.062431658 -329.98682 0 585471 -329.98682 -329.98682 0.00056759857 -0.00061452681 0.00035095066 0.0019663719 -329.98682 0 Loop time of 0.424922 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986286376 -329.986820816 -329.986820816 Force two-norm initial, final = 0.371801 5.76432e-06 Force max component initial, final = 0.354626 2.43897e-06 Final line search alpha, max atom move = 1 2.43897e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3526 | 0.3526 | 0.3526 | 0.0 | 82.98 Neigh | 0.016757 | 0.016757 | 0.016757 | 0.0 | 3.94 Comm | 0.013348 | 0.013348 | 0.013348 | 0.0 | 3.14 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.04162 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 585471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585471 -329.97538 -329.97538 54.679221 6.4902398 20.478577 137.06884 -329.97538 0 585500 -329.97549 -329.97549 -2.3556707 -4.3116356 12.822746 -15.578122 -329.97549 0 585600 -329.9755 -329.9755 -1.1793197 -3.4476529 -0.58087213 0.49056587 -329.9755 0 585700 -329.9755 -329.9755 -0.22449014 -0.52762436 -0.33700248 0.19115644 -329.9755 0 585800 -329.9755 -329.9755 -0.15352127 -0.042796107 0.036615795 -0.45438351 -329.9755 0 585900 -329.9755 -329.9755 0.38319209 0.47052068 0.33411282 0.34494277 -329.9755 0 586000 -329.9755 -329.9755 -0.0053059765 -0.0070465694 -0.0048611524 -0.0040102076 -329.9755 0 586072 -329.9755 -329.9755 -8.3426221e-06 0.00012398636 -4.4607053e-05 -0.00010440717 -329.9755 0 Loop time of 0.477819 on 1 procs for 601 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 = -329.975377838 -329.975502055 -329.975502055 Force two-norm initial, final = 0.177897 2.28323e-07 Force max component initial, final = 0.170032 1.53811e-07 Final line search alpha, max atom move = 1 1.53811e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.404 | 0.404 | 0.404 | 0.0 | 84.55 Neigh | 0.012516 | 0.012516 | 0.012516 | 0.0 | 2.62 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.02 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04616 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 586072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586072 -329.97616 -329.97616 -8.3663691 -3.1800106 -4.3742922 -17.544804 -329.97616 0 586100 -329.97618 -329.97618 1.6220928 4.1555471 -6.6290273 7.3397585 -329.97618 0 586200 -329.97618 -329.97618 0.70900367 1.4799955 0.68505194 -0.038036396 -329.97618 0 586300 -329.97618 -329.97618 0.22734205 0.15915694 0.66206985 -0.13920063 -329.97618 0 586400 -329.97618 -329.97618 0.085424783 -0.20566824 0.16764272 0.29429987 -329.97618 0 586500 -329.97618 -329.97618 0.023327439 0.10194915 -0.021628648 -0.010338186 -329.97618 0 586600 -329.97618 -329.97618 0.0013554973 0.006763029 0.029939818 -0.032636356 -329.97618 0 586700 -329.97618 -329.97618 0.016448316 0.023180363 0.044559932 -0.018395347 -329.97618 0 586782 -329.97618 -329.97618 0.00058118514 -0.015093821 0.018228999 -0.0013916221 -329.97618 0 Loop time of 0.56892 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 = -329.976164277 -329.97618272 -329.97618272 Force two-norm initial, final = 0.0294661 4.2121e-05 Force max component initial, final = 0.0217652 2.26138e-05 Final line search alpha, max atom move = 1 2.26138e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49053 | 0.49053 | 0.49053 | 0.0 | 86.22 Neigh | 0.0046215 | 0.0046215 | 0.0046215 | 0.0 | 0.81 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.05597 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 586782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586782 -329.98847 -329.98847 -68.306581 -7.4159158 -29.202753 -168.30108 -329.98847 0 586800 -329.98869 -329.98869 -1.4756144 -3.6234188 1.6188544 -2.4222789 -329.98869 0 586900 -329.98871 -329.98871 -0.36201895 -0.69688114 -0.35201743 -0.03715827 -329.98871 0 587000 -329.98871 -329.98871 -0.90129443 -1.8413322 -0.17442912 -0.68812202 -329.98871 0 587100 -329.98871 -329.98871 -0.039817231 0.035419956 -0.04655342 -0.10831823 -329.98871 0 587200 -329.98871 -329.98871 -7.1386298e-05 -0.0030494576 0.0035984797 -0.00076318101 -329.98871 0 587300 -329.98871 -329.98871 4.5881062e-05 2.2770004e-05 3.8079717e-05 7.6793465e-05 -329.98871 0 587344 -329.98871 -329.98871 3.1944785e-07 -6.1822235e-06 -9.6480804e-06 1.6788647e-05 -329.98871 0 Loop time of 0.461933 on 1 procs for 562 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 = -329.988469916 -329.988705436 -329.988705436 Force two-norm initial, final = 0.221699 2.87674e-08 Force max component initial, final = 0.208784 2.0827e-08 Final line search alpha, max atom move = 1 2.0827e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39286 | 0.39286 | 0.39286 | 0.0 | 85.05 Neigh | 0.0083549 | 0.0083549 | 0.0083549 | 0.0 | 1.81 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.12 Other | | 0.0459 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 587344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587344 -330.0117 -330.0117 -118.90027 7.7092812 -53.859107 -310.55098 -330.0117 0 587400 -330.01243 -330.01243 -0.260314 -0.68342665 -0.24303452 0.14551917 -330.01243 0 587500 -330.01244 -330.01244 0.23299651 -0.1339504 0.6342543 0.19868563 -330.01244 0 587600 -330.01244 -330.01244 0.41033628 -0.38621015 0.82376121 0.79345777 -330.01244 0 587700 -330.01244 -330.01244 -0.13091028 -0.44825674 0.15920069 -0.10367478 -330.01244 0 587800 -330.01244 -330.01244 0.19265334 0.17703772 0.32110981 0.079812492 -330.01244 0 587900 -330.01244 -330.01244 0.0019719601 -0.056895984 0.069058704 -0.0062468397 -330.01244 0 588000 -330.01244 -330.01244 -0.061835473 -0.014936326 -0.080999023 -0.08957107 -330.01244 0 588100 -330.01244 -330.01244 3.0632948e-05 -0.00047241317 0.00052437587 3.9936146e-05 -330.01244 0 588157 -330.01244 -330.01244 -3.1542803e-06 1.8509686e-05 9.5371489e-06 -3.7509676e-05 -330.01244 0 Loop time of 0.672485 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011703077 -330.012439371 -330.012439371 Force two-norm initial, final = 0.406771 7.15871e-08 Force max component initial, final = 0.385227 4.65304e-08 Final line search alpha, max atom move = 1 4.65304e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56724 | 0.56724 | 0.56724 | 0.0 | 84.35 Neigh | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.72 Comm | 0.020378 | 0.020378 | 0.020378 | 0.0 | 3.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.06565 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588157 -330.04512 -330.04512 -167.81187 26.278945 -79.446939 -450.26763 -330.04512 0 588200 -330.04656 -330.04656 -10.973024 -7.4015531 -11.065236 -14.452283 -330.04656 0 588300 -330.04661 -330.04661 0.011741898 0.38088694 -1.2672353 0.92157407 -330.04661 0 588400 -330.04661 -330.04661 0.47822399 0.29048593 0.93987995 0.20430611 -330.04661 0 588500 -330.04661 -330.04661 0.16182748 -0.0044794278 0.17976517 0.31019671 -330.04661 0 588600 -330.04661 -330.04661 0.016474634 -0.017520745 0.01167598 0.055268666 -330.04661 0 588700 -330.04661 -330.04661 0.00040238881 0.00054917589 0.00032129404 0.0003366965 -330.04661 0 588800 -330.04661 -330.04661 2.0394519e-05 9.9860147e-06 2.3046763e-05 2.815078e-05 -330.04661 0 588900 -330.04661 -330.04661 -6.1616361e-09 -4.9267813e-08 1.736981e-09 2.9045923e-08 -330.04661 0 589000 -330.04661 -330.04661 -2.7377159e-08 -5.394179e-08 -1.1186619e-08 -1.7003069e-08 -330.04661 0 589038 -330.04661 -330.04661 -1.1651246e-08 -1.3750282e-08 -1.8066435e-08 -3.1370204e-09 -330.04661 0 Loop time of 0.76193 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045119125 -330.046611157 -330.046611157 Force two-norm initial, final = 0.589474 2.89781e-11 Force max component initial, final = 0.558481 2.24053e-11 Final line search alpha, max atom move = 1 2.24053e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63066 | 0.63066 | 0.63066 | 0.0 | 82.77 Neigh | 0.032072 | 0.032072 | 0.032072 | 0.0 | 4.21 Comm | 0.02381 | 0.02381 | 0.02381 | 0.0 | 3.13 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.12 Other | | 0.07429 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 589038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589038 -330.08791 -330.08791 -210.67747 44.616719 -101.60514 -575.04398 -330.08791 0 589100 -330.09031 -330.09031 -2.0733828 0.091720527 -4.3242622 -1.9876068 -330.09031 0 589200 -330.09034 -330.09034 0.84727483 2.4849635 0.3445104 -0.28764947 -330.09034 0 589300 -330.09034 -330.09034 1.5487668 1.8285612 -0.42325607 3.2409952 -330.09034 0 589400 -330.09034 -330.09034 -0.49434062 0.31862115 -1.2509657 -0.55067733 -330.09034 0 589500 -330.09034 -330.09034 -0.52179271 -0.6380801 -0.49325506 -0.43404297 -330.09034 0 589600 -330.09034 -330.09034 -0.23078759 -0.1169112 -0.23277724 -0.34267434 -330.09034 0 589700 -330.09034 -330.09034 -0.16536479 -0.040399866 -0.17133761 -0.28435688 -330.09034 0 589800 -330.09034 -330.09034 -0.00039203296 -0.0032331619 -0.0041071343 0.0061641973 -330.09034 0 589900 -330.09034 -330.09034 -7.4182257e-05 -0.00056773503 -0.00071979014 0.0010649784 -330.09034 0 589925 -330.09034 -330.09034 -1.3221286e-05 -4.0386235e-05 -2.446211e-05 2.5184486e-05 -330.09034 0 Loop time of 0.715109 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.0879132 -330.090339509 -330.090339509 Force two-norm initial, final = 0.75264 2.6082e-07 Force max component initial, final = 0.713139 5.93847e-08 Final line search alpha, max atom move = 1 5.93847e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59848 | 0.59848 | 0.59848 | 0.0 | 83.69 Neigh | 0.02527 | 0.02527 | 0.02527 | 0.0 | 3.53 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 3.07 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.12 Other | | 0.06835 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589925 -330.13858 -330.13858 -245.16051 65.83326 -121.02884 -680.28596 -330.13858 0 590000 -330.14188 -330.14188 12.391155 8.6352559 28.8203 -0.28209054 -330.14188 0 590100 -330.14197 -330.14197 7.4216176 20.079939 7.394408 -5.2094944 -330.14197 0 590200 -330.14198 -330.14198 3.3019271 -1.7366692 4.97051 6.6719405 -330.14198 0 590300 -330.14198 -330.14198 -0.069442596 -0.07761803 0.28870367 -0.41941343 -330.14198 0 590400 -330.14198 -330.14198 -0.080726136 -0.2944571 -0.11121427 0.16349296 -330.14198 0 590483 -330.14198 -330.14198 0.016620425 0.064752463 -0.00055907097 -0.014332118 -330.14198 0 Loop time of 0.526592 on 1 procs for 558 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138575481 -330.141984361 -330.141984361 Force two-norm initial, final = 0.890857 8.28091e-05 Force max component initial, final = 0.843507 8.02589e-05 Final line search alpha, max atom move = 1 8.02589e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39031 | 0.39031 | 0.39031 | 0.0 | 74.12 Neigh | 0.071369 | 0.071369 | 0.071369 | 0.0 | 13.55 Comm | 0.018541 | 0.018541 | 0.018541 | 0.0 | 3.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04569 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590483 -330.19443 -330.19443 -260.02444 92.318033 -128.91506 -743.47631 -330.19443 0 590500 -330.19806 -330.19806 -88.408445 19.390623 -148.90503 -135.71092 -330.19806 0 590600 -330.19862 -330.19862 -18.511513 -13.909074 -43.518214 1.8927503 -330.19862 0 590700 -330.19868 -330.19868 -3.9205738 -9.73464 -2.3429393 0.3158578 -330.19868 0 590800 -330.19868 -330.19868 -1.1242045 -1.7226862 -2.2422946 0.59236725 -330.19868 0 590900 -330.19868 -330.19868 0.35858625 0.052449735 0.74782542 0.2754836 -330.19868 0 591000 -330.19868 -330.19868 0.19053587 0.19511242 0.17039673 0.20609847 -330.19868 0 591100 -330.19868 -330.19868 0.083053126 0.067998754 0.027448816 0.15371181 -330.19868 0 591200 -330.19868 -330.19868 -0.33787771 -0.54418414 -0.42193493 -0.047514047 -330.19868 0 591300 -330.19868 -330.19868 0.042733912 -0.065708127 0.097417936 0.096491926 -330.19868 0 591380 -330.19868 -330.19868 0.0002474636 0.0070663623 -0.015232928 0.008908957 -330.19868 0 Loop time of 0.806799 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194430825 -330.198682256 -330.198682256 Force two-norm initial, final = 0.975571 3.04232e-05 Force max component initial, final = 0.92167 1.88807e-05 Final line search alpha, max atom move = 1 1.88807e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63085 | 0.63085 | 0.63085 | 0.0 | 78.19 Neigh | 0.073455 | 0.073455 | 0.073455 | 0.0 | 9.10 Comm | 0.027052 | 0.027052 | 0.027052 | 0.0 | 3.35 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.12 Other | | 0.0743 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591380 -330.2514 -330.2514 -267.44632 100.92717 -138.55321 -764.71293 -330.2514 0 591400 -330.25544 -330.25544 -67.483765 -186.0397 69.928689 -86.340282 -330.25544 0 591500 -330.256 -330.256 -5.2563987 15.142111 -11.219445 -19.691863 -330.256 0 591600 -330.25602 -330.25602 0.046496209 -0.0042346564 -0.032563443 0.17628673 -330.25602 0 591700 -330.25602 -330.25602 0.55680845 1.1553475 0.06544521 0.44963268 -330.25602 0 591800 -330.25602 -330.25602 -0.00079097835 0.0030903054 0.015345751 -0.020808991 -330.25602 0 591900 -330.25602 -330.25602 -0.00052029062 -0.00065072697 -0.00030920641 -0.00060093849 -330.25602 0 592000 -330.25602 -330.25602 -1.7741874e-05 -3.5924351e-05 -8.0014937e-07 -1.650112e-05 -330.25602 0 592100 -330.25602 -330.25602 5.5069299e-07 2.0096316e-07 6.2260939e-07 8.2850642e-07 -330.25602 0 592200 -330.25602 -330.25602 9.6489493e-09 -3.4604029e-09 1.5482778e-08 1.6924473e-08 -330.25602 0 592278 -330.25602 -330.25602 5.0826282e-09 1.3189226e-08 -7.7312505e-09 9.7899093e-09 -330.25602 0 Loop time of 0.776905 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251395061 -330.256022687 -330.256022687 Force two-norm initial, final = 1.00594 2.28428e-11 Force max component initial, final = 0.947789 1.63388e-11 Final line search alpha, max atom move = 1 1.63388e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63507 | 0.63507 | 0.63507 | 0.0 | 81.74 Neigh | 0.040645 | 0.040645 | 0.040645 | 0.0 | 5.23 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 3.18 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.12 Other | | 0.07536 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592278 -330.30369 -330.30369 -250.31893 100.80358 -137.56504 -714.19533 -330.30369 0 592300 -330.30751 -330.30751 -69.856698 4.9434436 -145.56425 -68.949285 -330.30751 0 592400 -330.30798 -330.30798 -9.0731454 -26.04535 3.8459892 -5.0200751 -330.30798 0 592500 -330.30804 -330.30804 5.338483 8.5142391 8.5020008 -1.000791 -330.30804 0 592600 -330.30804 -330.30804 1.2461113 2.6023456 0.69542719 0.44056104 -330.30804 0 592700 -330.30804 -330.30804 -0.0051308155 0.14515351 -0.1243026 -0.036243358 -330.30804 0 592800 -330.30804 -330.30804 0.065697707 0.02493902 0.13230297 0.03985113 -330.30804 0 592900 -330.30804 -330.30804 0.0085166609 0.018847153 0.030617679 -0.02391485 -330.30804 0 592927 -330.30804 -330.30804 -0.017422329 -0.0091139727 -0.019921979 -0.023231034 -330.30804 0 Loop time of 0.590648 on 1 procs for 649 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303685668 -330.308038785 -330.308038785 Force two-norm initial, final = 0.943443 4.49148e-05 Force max component initial, final = 0.884989 2.87925e-05 Final line search alpha, max atom move = 1 2.87925e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46238 | 0.46238 | 0.46238 | 0.0 | 78.28 Neigh | 0.053278 | 0.053278 | 0.053278 | 0.0 | 9.02 Comm | 0.019883 | 0.019883 | 0.019883 | 0.0 | 3.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.11 Other | | 0.0543 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592927 -330.34412 -330.34412 -206.55001 90.998972 -126.30609 -584.3429 -330.34412 0 593000 -330.34726 -330.34726 -17.346149 -11.313213 -22.88924 -17.835995 -330.34726 0 593100 -330.3473 -330.3473 1.1267794 -0.83778185 1.9067034 2.3114166 -330.3473 0 593200 -330.34731 -330.34731 0.065527679 -0.28999133 0.89501007 -0.4084357 -330.34731 0 593300 -330.34731 -330.34731 -0.079203015 -0.29890612 -0.91667024 0.97796731 -330.34731 0 593400 -330.34731 -330.34731 -0.029052578 -0.022626216 -0.029725295 -0.034806224 -330.34731 0 593500 -330.34731 -330.34731 -0.00097230152 -2.9587009e-05 -0.00057952021 -0.0023077973 -330.34731 0 593535 -330.34731 -330.34731 0.002894018 0.0015390735 0.0051070732 0.0020359073 -330.34731 0 Loop time of 0.509304 on 1 procs for 608 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 = -330.344116048 -330.347305437 -330.347305437 Force two-norm initial, final = 0.777764 7.08813e-06 Force max component initial, final = 0.723935 6.32666e-06 Final line search alpha, max atom move = 1 6.32666e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41672 | 0.41672 | 0.41672 | 0.0 | 81.82 Neigh | 0.027931 | 0.027931 | 0.027931 | 0.0 | 5.48 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.15 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.04788 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593535 -330.36477 -330.36477 -119.29162 82.743038 -96.674266 -343.94362 -330.36477 0 593600 -330.36609 -330.36609 -5.8666277 -11.521153 -6.9852205 0.90648997 -330.36609 0 593700 -330.36612 -330.36612 -2.9286169 -4.0490978 0.68439476 -5.4211475 -330.36612 0 593800 -330.36612 -330.36612 -0.79012095 -0.12755928 -1.9302975 -0.31250609 -330.36612 0 593900 -330.36612 -330.36612 1.3685816 1.1106151 1.1714163 1.8237133 -330.36612 0 594000 -330.36612 -330.36612 0.014406371 0.16975418 0.32150121 -0.44803628 -330.36612 0 594100 -330.36612 -330.36612 -0.28036743 -0.23834437 -0.059999118 -0.54275879 -330.36612 0 594200 -330.36612 -330.36612 -0.029099007 0.027454315 -0.0090899231 -0.10566141 -330.36612 0 594300 -330.36612 -330.36612 0.0012770968 0.0047471275 -0.0052760438 0.0043602068 -330.36612 0 594400 -330.36612 -330.36612 -0.00059733685 -0.00054255283 -0.00068249539 -0.00056696233 -330.36612 0 594500 -330.36612 -330.36612 1.0827361e-06 8.1556427e-06 -1.4833321e-05 9.9258867e-06 -330.36612 0 594576 -330.36612 -330.36612 -1.12377e-06 -8.7357474e-07 -1.4220682e-06 -1.0756672e-06 -330.36612 0 Loop time of 0.828934 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364769969 -330.366119082 -330.366119082 Force two-norm initial, final = 0.472458 2.46261e-09 Force max component initial, final = 0.426037 1.76147e-09 Final line search alpha, max atom move = 1 1.76147e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69748 | 0.69748 | 0.69748 | 0.0 | 84.14 Neigh | 0.024917 | 0.024917 | 0.024917 | 0.0 | 3.01 Comm | 0.02551 | 0.02551 | 0.02551 | 0.0 | 3.08 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.12 Other | | 0.07984 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 594576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594576 -330.35934 -330.35934 48.425762 106.07211 -45.615487 84.820657 -330.35934 0 594600 -330.35962 -330.35962 -0.32731568 0.43579972 -1.3712213 -0.046525439 -330.35962 0 594700 -330.35965 -330.35965 -0.34311227 1.0152533 0.54435516 -2.5889453 -330.35965 0 594800 -330.35965 -330.35965 -0.60531526 -1.5573691 -0.88885235 0.6302757 -330.35965 0 594900 -330.35965 -330.35965 -0.72661102 -0.32386912 -0.30133625 -1.5546277 -330.35965 0 595000 -330.35965 -330.35965 0.024983424 -0.0273514 -0.00075552286 0.10305719 -330.35965 0 595100 -330.35965 -330.35965 0.012845311 0.02173717 0.0084124574 0.0083863047 -330.35965 0 595157 -330.35965 -330.35965 -0.00027685624 -0.00039334373 -0.00022844176 -0.00020878324 -330.35965 0 Loop time of 0.454904 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359337445 -330.359651777 -330.359651777 Force two-norm initial, final = 0.18912 8.20447e-07 Force max component initial, final = 0.131375 4.87145e-07 Final line search alpha, max atom move = 1 4.87145e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38089 | 0.38089 | 0.38089 | 0.0 | 83.73 Neigh | 0.016077 | 0.016077 | 0.016077 | 0.0 | 3.53 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 3.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04323 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595157 -330.3244 -330.3244 265.71293 146.07344 7.2208744 643.84447 -330.3244 0 595200 -330.32759 -330.32759 20.158682 48.244003 1.0996153 11.132428 -330.32759 0 595300 -330.32767 -330.32767 -2.0699431 -5.1286956 -0.83617065 -0.24496304 -330.32767 0 595400 -330.32767 -330.32767 -1.1065837 -0.58095616 -2.4845356 -0.25425948 -330.32767 0 595500 -330.32767 -330.32767 -0.022233151 -0.11447878 -0.044407626 0.092186955 -330.32767 0 595600 -330.32767 -330.32767 -0.00050377117 -0.0012557752 -0.00097178433 0.00071624603 -330.32767 0 595700 -330.32767 -330.32767 -2.0321893e-05 0.00017865358 -0.0001357471 -0.00010387216 -330.32767 0 595745 -330.32767 -330.32767 9.6034288e-05 7.1415178e-05 0.00012315858 9.3529104e-05 -330.32767 0 Loop time of 0.485248 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 = -330.32440414 -330.327668889 -330.327668889 Force two-norm initial, final = 0.849646 2.13715e-07 Force max component initial, final = 0.797461 1.52585e-07 Final line search alpha, max atom move = 1 1.52585e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39536 | 0.39536 | 0.39536 | 0.0 | 81.48 Neigh | 0.028873 | 0.028873 | 0.028873 | 0.0 | 5.95 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 3.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.11 Other | | 0.04485 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 73 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 : 595745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595745 -330.26768 -330.26768 366.50022 104.56611 37.28323 957.65133 -330.26768 0 595800 -330.27402 -330.27402 -21.184325 -49.248993 -3.3912883 -10.912694 -330.27402 0 595900 -330.27418 -330.27418 -1.1463526 0.46799213 -4.4147643 0.50771453 -330.27418 0 596000 -330.27418 -330.27418 -0.097150876 -0.083608337 -0.18204618 -0.025798107 -330.27418 0 596100 -330.27418 -330.27418 -0.047371159 -0.1797755 0.16092372 -0.12326169 -330.27418 0 596200 -330.27418 -330.27418 0.11152443 0.15414962 0.12509827 0.055325383 -330.27418 0 596300 -330.27418 -330.27418 0.0011476781 0.0004858981 0.0019766354 0.00098050086 -330.27418 0 596400 -330.27418 -330.27418 2.1371469e-05 2.0566394e-05 3.3737675e-05 9.8103376e-06 -330.27418 0 596500 -330.27418 -330.27418 1.2233526e-07 1.3164895e-07 1.2197253e-07 1.133843e-07 -330.27418 0 596548 -330.27418 -330.27418 -3.6933856e-09 2.9950937e-09 -4.2825186e-09 -9.7927318e-09 -330.27418 0 Loop time of 0.68332 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 = -330.26767617 -330.274179216 -330.274179216 Force two-norm initial, final = 1.24148 1.51312e-11 Force max component initial, final = 1.18638 1.21292e-11 Final line search alpha, max atom move = 1 1.21292e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56708 | 0.56708 | 0.56708 | 0.0 | 82.99 Neigh | 0.026626 | 0.026626 | 0.026626 | 0.0 | 3.90 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 3.15 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.12 Other | | 0.0671 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 596548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596548 -330.19797 -330.19797 393.96914 31.857883 48.075186 1101.9744 -330.19797 0 596600 -330.20599 -330.20599 -6.9994983 -13.099274 13.145036 -21.044257 -330.20599 0 596700 -330.20621 -330.20621 0.40296502 0.81868561 1.0283075 -0.63809807 -330.20621 0 596800 -330.20621 -330.20621 0.68192493 0.15950784 2.0770301 -0.19076319 -330.20621 0 596900 -330.20621 -330.20621 0.18291021 -0.25696561 0.041407097 0.76428914 -330.20621 0 597000 -330.20621 -330.20621 0.15789406 0.22116625 0.18844896 0.064066961 -330.20621 0 597100 -330.20621 -330.20621 0.004024662 0.013827155 -0.011982208 0.010229038 -330.20621 0 597200 -330.20621 -330.20621 0.00029601957 0.00096125167 -0.00090021719 0.00082702423 -330.20621 0 597300 -330.20621 -330.20621 -2.0109873e-06 -3.4629001e-06 -2.2001974e-06 -3.6986441e-07 -330.20621 0 597399 -330.20621 -330.20621 -7.495518e-08 -6.8152972e-08 -1.0075988e-07 -5.5952692e-08 -330.20621 0 Loop time of 0.705971 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197971493 -330.206209178 -330.206209178 Force two-norm initial, final = 1.42163 1.66316e-10 Force max component initial, final = 1.36552 1.24891e-10 Final line search alpha, max atom move = 1 1.24891e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58502 | 0.58502 | 0.58502 | 0.0 | 82.87 Neigh | 0.030679 | 0.030679 | 0.030679 | 0.0 | 4.35 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 3.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.11 Other | | 0.06726 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 81 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 : 597399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597399 -330.12213 -330.12213 392.2013 -27.383953 54.026519 1149.9613 -330.12213 0 597400 -330.12269 -330.12269 -378.52757 -545.67984 -493.59285 -96.310031 -330.12269 0 597500 -330.13077 -330.13077 6.41728 7.6208736 7.7004269 3.9305394 -330.13077 0 597600 -330.1308 -330.1308 -0.52209131 0.22577916 -0.83819133 -0.95386174 -330.1308 0 597700 -330.1308 -330.1308 -0.5711165 0.087604477 -1.3872473 -0.4137067 -330.1308 0 597800 -330.1308 -330.1308 -0.026790164 0.24623252 -0.10401836 -0.22258465 -330.1308 0 597900 -330.1308 -330.1308 -0.028436965 -0.0056836513 -0.04824864 -0.031378605 -330.1308 0 598000 -330.1308 -330.1308 0.0048704998 0.013593519 0.012134116 -0.011116136 -330.1308 0 598100 -330.1308 -330.1308 0.0013243012 0.00031919695 -0.0002311398 0.0038848463 -330.1308 0 598200 -330.1308 -330.1308 2.74008e-07 7.5705171e-07 -1.1510125e-07 1.8007355e-07 -330.1308 0 598300 -330.1308 -330.1308 1.4615482e-09 1.2844174e-09 -9.5491318e-10 4.0551406e-09 -330.1308 0 598318 -330.1308 -330.1308 3.7448165e-09 -3.7828997e-11 1.1171585e-08 1.006931e-10 -330.1308 0 Loop time of 0.758152 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122132457 -330.130800909 -330.130800909 Force two-norm initial, final = 1.48283 1.38979e-11 Force max component initial, final = 1.42537 1.38506e-11 Final line search alpha, max atom move = 1 1.38506e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62349 | 0.62349 | 0.62349 | 0.0 | 82.24 Neigh | 0.037606 | 0.037606 | 0.037606 | 0.0 | 4.96 Comm | 0.023777 | 0.023777 | 0.023777 | 0.0 | 3.14 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.12 Other | | 0.07215 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598318 -330.04595 -330.04595 375.19949 -62.638761 54.683798 1133.5534 -330.04595 0 598400 -330.05406 -330.05406 -23.325994 -21.088451 -8.4971741 -40.392357 -330.05406 0 598500 -330.05413 -330.05413 1.1008232 0.76609474 1.2108669 1.3255078 -330.05413 0 598600 -330.05413 -330.05413 1.2012288 1.703937 2.0103939 -0.11064439 -330.05413 0 598700 -330.05413 -330.05413 -0.31570894 -0.59423289 -0.43388751 0.080993579 -330.05413 0 598800 -330.05413 -330.05413 0.0028292832 -0.023364042 0.021568829 0.010283063 -330.05413 0 598829 -330.05413 -330.05413 -0.00056019227 -4.2488033e-05 0.00095161844 -0.0025897072 -330.05413 0 Loop time of 0.449559 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045948965 -330.054132873 -330.054132873 Force two-norm initial, final = 1.46249 5.18415e-06 Force max component initial, final = 1.40542 3.21008e-06 Final line search alpha, max atom move = 1 3.21008e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35499 | 0.35499 | 0.35499 | 0.0 | 78.96 Neigh | 0.037782 | 0.037782 | 0.037782 | 0.0 | 8.40 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.27 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.12 Other | | 0.04144 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 91 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 : 598829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598829 -330.0206 -330.0206 151.23439 50.233718 -33.226956 436.6964 -330.0206 0 598900 -330.02181 -330.02181 0.82654351 -8.7934558 17.746589 -6.4735023 -330.02181 0 599000 -330.02182 -330.02182 -0.4726979 0.055689006 -0.8265557 -0.647227 -330.02182 0 599100 -330.02182 -330.02182 -0.040686635 0.032620183 -0.10137157 -0.053308521 -330.02182 0 599200 -330.02182 -330.02182 0.030521538 0.014483735 0.058087526 0.018993352 -330.02182 0 599300 -330.02182 -330.02182 -0.0010180597 -0.00082812182 -0.00083781668 -0.0013882406 -330.02182 0 599400 -330.02182 -330.02182 -6.1095041e-07 1.7517416e-05 -2.7368985e-05 8.018718e-06 -330.02182 0 599500 -330.02182 -330.02182 2.8203847e-08 4.4127122e-09 1.8971822e-07 -1.0951939e-07 -330.02182 0 599541 -330.02182 -330.02182 4.1249911e-08 3.5901606e-08 -5.275193e-09 9.312332e-08 -330.02182 0 Loop time of 0.59184 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.020595897 -330.021822875 -330.021822875 Force two-norm initial, final = 0.566079 1.26626e-10 Force max component initial, final = 0.541577 1.15481e-10 Final line search alpha, max atom move = 1 1.15481e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 83.23 Neigh | 0.022433 | 0.022433 | 0.022433 | 0.0 | 3.79 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.12 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.12 Other | | 0.05753 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 599541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599541 -329.93988 -329.93988 370.44187 -54.951368 53.596049 1112.6809 -329.93988 0 599600 -329.94731 -329.94731 -3.7397845 -4.8958016 -0.72284457 -5.6007075 -329.94731 0 599700 -329.94745 -329.94745 1.9458633 1.4417277 2.5944042 1.8014578 -329.94745 0 599800 -329.94745 -329.94745 -0.065190024 0.16323262 -0.1653035 -0.19349919 -329.94745 0 599900 -329.94745 -329.94745 -0.00061380272 0.0012366063 -0.0028870805 -0.00019093397 -329.94745 0 600000 -329.94745 -329.94745 8.0484655e-08 -1.2919405e-06 -3.766204e-06 5.2995984e-06 -329.94745 0 600100 -329.94745 -329.94745 1.6715258e-09 3.1624853e-09 1.0284317e-09 8.2366035e-10 -329.94745 0 600134 -329.94745 -329.94745 1.3278786e-09 -3.8207727e-09 1.2933619e-09 6.5110468e-09 -329.94745 0 Loop time of 0.501821 on 1 procs for 593 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 = -329.939876052 -329.947450105 -329.947450105 Force two-norm initial, final = 1.43318 1.9362e-11 Force max component initial, final = 1.38008 8.07439e-12 Final line search alpha, max atom move = 1 8.07439e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40466 | 0.40466 | 0.40466 | 0.0 | 80.64 Neigh | 0.03318 | 0.03318 | 0.03318 | 0.0 | 6.61 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 3.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.12 Other | | 0.04717 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 81 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 : 600134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600134 -329.87543 -329.87543 337.5501 -49.555596 54.780692 1007.4252 -329.87543 0 600200 -329.88136 -329.88136 7.7527466 11.413896 10.880395 0.96394908 -329.88136 0 600300 -329.88144 -329.88144 -4.0440676 -0.57993769 1.3608334 -12.913098 -329.88144 0 600400 -329.88144 -329.88144 -1.6674923 -1.0461934 -3.3982139 -0.55806955 -329.88144 0 600500 -329.88144 -329.88144 -0.46324365 -0.47595649 -0.45478936 -0.45898511 -329.88144 0 600600 -329.88144 -329.88144 0.46080391 0.18012917 0.27614523 0.92613733 -329.88144 0 600700 -329.88144 -329.88144 0.044278689 -0.019077159 0.051395484 0.10051774 -329.88144 0 600800 -329.88144 -329.88144 0.059737557 0.097915735 0.15685014 -0.075553201 -329.88144 0 600855 -329.88144 -329.88144 -0.015083006 -0.008171405 -0.022043931 -0.015033682 -329.88144 0 Loop time of 0.587306 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.875431698 -329.881438632 -329.881438632 Force two-norm initial, final = 1.29677 3.79805e-05 Force max component initial, final = 1.2499 2.73565e-05 Final line search alpha, max atom move = 1 2.73565e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47509 | 0.47509 | 0.47509 | 0.0 | 80.89 Neigh | 0.038826 | 0.038826 | 0.038826 | 0.0 | 6.61 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 3.20 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.12 Other | | 0.05376 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 97 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 : 600855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600855 -329.82086 -329.82086 285.8666 -55.167955 45.725855 867.04189 -329.82086 0 600900 -329.8251 -329.8251 -45.786014 -56.327048 -76.522156 -4.5088386 -329.8251 0 601000 -329.82525 -329.82525 -3.4045816 2.1982491 -11.368786 -1.0432082 -329.82525 0 601100 -329.82525 -329.82525 -0.59642329 -1.9956259 0.14151429 0.064841775 -329.82525 0 601200 -329.82525 -329.82525 -0.36149226 -1.3611576 -0.025746897 0.30242771 -329.82525 0 601300 -329.82525 -329.82525 0.00011505311 0.0095063658 0.010009105 -0.019170311 -329.82525 0 601400 -329.82525 -329.82525 0.0019489141 0.00093588547 -0.000844134 0.0057549909 -329.82525 0 601500 -329.82525 -329.82525 -2.5080617e-05 -3.5653847e-05 -2.8444294e-05 -1.1143711e-05 -329.82525 0 601600 -329.82525 -329.82525 3.3349609e-07 8.7082332e-07 -2.1424877e-07 3.4391371e-07 -329.82525 0 601666 -329.82525 -329.82525 -3.2739969e-09 -2.0896314e-09 -3.4990518e-09 -4.2333075e-09 -329.82525 0 Loop time of 0.673321 on 1 procs for 811 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 = -329.820862151 -329.825251814 -329.825251814 Force two-norm initial, final = 1.11621 8.90659e-12 Force max component initial, final = 1.07602 5.25305e-12 Final line search alpha, max atom move = 1 5.25305e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54635 | 0.54635 | 0.54635 | 0.0 | 81.14 Neigh | 0.042134 | 0.042134 | 0.042134 | 0.0 | 6.26 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 3.18 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.06248 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601666 -329.77623 -329.77623 228.57421 -58.827432 35.062399 709.48766 -329.77623 0 601700 -329.77901 -329.77901 -63.99631 -72.893352 -23.337813 -95.757764 -329.77901 0 601800 -329.77911 -329.77911 -1.3378702 -2.143548 -2.1626615 0.29259902 -329.77911 0 601900 -329.77912 -329.77912 -0.61376629 -0.35338435 -0.45725844 -1.0306561 -329.77912 0 602000 -329.77912 -329.77912 -0.41354291 -0.35728029 -0.33897209 -0.54437636 -329.77912 0 602100 -329.77912 -329.77912 -0.004722364 -0.010121424 -0.005117599 0.0010719311 -329.77912 0 602200 -329.77912 -329.77912 0.00076864739 0.0030229425 0.0029225808 -0.0036395811 -329.77912 0 602300 -329.77912 -329.77912 9.4582501e-05 7.8498426e-05 0.00027863542 -7.3386341e-05 -329.77912 0 602400 -329.77912 -329.77912 -7.7206105e-05 -7.6522612e-05 -7.481909e-05 -8.0276613e-05 -329.77912 0 602500 -329.77912 -329.77912 4.902981e-08 -4.6468398e-09 -2.2450492e-07 3.7624119e-07 -329.77912 0 602555 -329.77912 -329.77912 -4.7071666e-10 -3.6256626e-09 -4.4280395e-09 6.6415521e-09 -329.77912 0 Loop time of 0.753578 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776227155 -329.779118245 -329.779118245 Force two-norm initial, final = 0.914089 1.50044e-11 Force max component initial, final = 0.880705 8.24353e-12 Final line search alpha, max atom move = 1 8.24353e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62323 | 0.62323 | 0.62323 | 0.0 | 82.70 Neigh | 0.034378 | 0.034378 | 0.034378 | 0.0 | 4.56 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 3.12 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.11 Other | | 0.07143 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602555 -329.74129 -329.74129 175.23486 -43.532259 27.028622 542.20821 -329.74129 0 602600 -329.74295 -329.74295 -37.472273 -8.3348383 -65.131917 -38.950062 -329.74295 0 602700 -329.743 -329.743 1.1859934 0.16689316 0.85880355 2.5322836 -329.743 0 602800 -329.743 -329.743 1.1485656 2.5433236 0.8327221 0.069650978 -329.743 0 602900 -329.743 -329.743 0.23742527 0.21419714 0.14029246 0.35778621 -329.743 0 603000 -329.743 -329.743 0.31956049 0.12709388 0.39524214 0.43634545 -329.743 0 603100 -329.743 -329.743 0.0003050443 0.00044898629 0.0010572584 -0.00059111181 -329.743 0 603200 -329.743 -329.743 0.00021167216 0.00059945012 0.00046932493 -0.00043375857 -329.743 0 603300 -329.743 -329.743 1.7705505e-07 1.8342507e-06 1.6204996e-06 -2.9235852e-06 -329.743 0 603400 -329.743 -329.743 9.021038e-10 -2.7987008e-09 1.4364995e-09 4.0685127e-09 -329.743 0 603420 -329.743 -329.743 2.6679711e-09 3.6432453e-09 2.4595894e-09 1.9010786e-09 -329.743 0 Loop time of 0.70586 on 1 procs for 865 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 = -329.741294537 -329.742997679 -329.742997679 Force two-norm initial, final = 0.698211 8.62286e-12 Force max component initial, final = 0.673186 4.52433e-12 Final line search alpha, max atom move = 1 4.52433e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59125 | 0.59125 | 0.59125 | 0.0 | 83.76 Neigh | 0.023952 | 0.023952 | 0.023952 | 0.0 | 3.39 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.07 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.12 Other | | 0.06791 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 603420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603420 -329.71639 -329.71639 129.12123 -12.341603 19.05928 380.64602 -329.71639 0 603500 -329.71722 -329.71722 2.0209299 1.1862052 0.42698747 4.4495972 -329.71722 0 603600 -329.71724 -329.71724 0.18632138 0.30025957 0.36712888 -0.10842431 -329.71724 0 603700 -329.71724 -329.71724 0.27760029 0.16597166 0.55303105 0.11379815 -329.71724 0 603800 -329.71724 -329.71724 -0.38935793 -0.69605217 -0.4701094 -0.0019122241 -329.71724 0 603900 -329.71724 -329.71724 0.33191914 0.33338617 0.25714485 0.40522639 -329.71724 0 604000 -329.71724 -329.71724 0.020412339 0.081230048 0.034474077 -0.054467108 -329.71724 0 604013 -329.71724 -329.71724 0.035791044 0.018446916 0.012328704 0.076597511 -329.71724 0 Loop time of 0.492273 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.716389999 -329.7172362 -329.7172362 Force two-norm initial, final = 0.488992 0.000116872 Force max component initial, final = 0.472666 9.51112e-05 Final line search alpha, max atom move = 1 9.51112e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40676 | 0.40676 | 0.40676 | 0.0 | 82.63 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 4.56 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 3.16 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.13 Other | | 0.04682 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 604013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604013 -329.70226 -329.70226 79.060684 11.433764 10.653406 215.09488 -329.70226 0 604100 -329.70254 -329.70254 -1.0562425 -2.8298362 -0.099315864 -0.23957559 -329.70254 0 604200 -329.70254 -329.70254 -0.2592609 -0.49406647 -0.20138587 -0.08233036 -329.70254 0 604300 -329.70254 -329.70254 -0.34061171 -0.91848535 -0.078768725 -0.024581068 -329.70254 0 604400 -329.70254 -329.70254 -0.011722111 0.20745314 -0.028445468 -0.214174 -329.70254 0 604500 -329.70254 -329.70254 0.11896681 0.23378783 0.060071494 0.063041116 -329.70254 0 604600 -329.70254 -329.70254 0.001309406 0.019750553 -0.015485301 -0.00033703462 -329.70254 0 604700 -329.70254 -329.70254 -0.0018468932 0.0051265802 -0.010115274 -0.00055198605 -329.70254 0 604710 -329.70254 -329.70254 -0.00084761257 -0.00091349385 -0.004380501 0.0027511572 -329.70254 0 Loop time of 0.580524 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702258682 -329.702541736 -329.702541736 Force two-norm initial, final = 0.276835 8.66428e-06 Force max component initial, final = 0.267123 5.44053e-06 Final line search alpha, max atom move = 1 5.44053e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48734 | 0.48734 | 0.48734 | 0.0 | 83.95 Neigh | 0.017871 | 0.017871 | 0.017871 | 0.0 | 3.08 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 3.07 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.05667 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 604710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604710 -329.69944 -329.69944 16.992621 5.7303822 2.1054728 43.142009 -329.69944 0 604800 -329.69947 -329.69947 -1.3383042 -3.1277891 1.2991268 -2.1862503 -329.69947 0 604900 -329.69947 -329.69947 -0.55856972 -0.1982223 -0.29802053 -1.1794663 -329.69947 0 605000 -329.69947 -329.69947 -0.44633576 -0.60192684 -0.77058382 0.033503366 -329.69947 0 605100 -329.69947 -329.69947 0.0081955034 0.052184235 0.0020907445 -0.029688469 -329.69947 0 605200 -329.69947 -329.69947 0.020896692 0.022644091 0.037298023 0.002747962 -329.69947 0 605300 -329.69947 -329.69947 0.001700287 0.0055238375 0.0039807158 -0.0044036922 -329.69947 0 605400 -329.69947 -329.69947 -6.631279e-05 0.00018486683 0.00010344467 -0.00048724986 -329.69947 0 605497 -329.69947 -329.69947 -4.7307609e-08 1.3870148e-07 7.5827816e-07 -1.0389025e-06 -329.69947 0 Loop time of 0.637024 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.699441251 -329.699466122 -329.699466122 Force two-norm initial, final = 0.0579078 1.78698e-09 Force max component initial, final = 0.0535813 1.29029e-09 Final line search alpha, max atom move = 1 1.29029e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 86.09 Neigh | 0.0053623 | 0.0053623 | 0.0053623 | 0.0 | 0.84 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.97 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.06335 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605497 -329.70798 -329.70798 -47.822808 -10.338995 -5.8528252 -127.2766 -329.70798 0 605500 -329.708 -329.708 40.202552 16.628647 12.107764 91.871245 -329.708 0 605600 -329.70809 -329.70809 1.2503519 2.0782991 -0.13963942 1.8123961 -329.70809 0 605700 -329.70809 -329.70809 0.80939222 1.9340357 -0.086219564 0.58036055 -329.70809 0 605800 -329.70809 -329.70809 0.71021939 0.35110502 0.1488683 1.6306848 -329.70809 0 605900 -329.70809 -329.70809 0.89550398 0.48421804 1.134539 1.0677549 -329.70809 0 606000 -329.70809 -329.70809 -0.078788333 -0.16888059 0.12067487 -0.18815928 -329.70809 0 606100 -329.70809 -329.70809 0.011330902 0.01065924 0.011265616 0.012067848 -329.70809 0 606200 -329.70809 -329.70809 2.5707606e-05 0.00052904034 -2.2901755e-06 -0.00044962735 -329.70809 0 606219 -329.70809 -329.70809 0.00023760523 0.00084591512 -0.00058665676 0.00045355732 -329.70809 0 Loop time of 0.601315 on 1 procs for 722 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 = -329.707981851 -329.708094039 -329.708094039 Force two-norm initial, final = 0.164767 1.40609e-06 Force max component initial, final = 0.158077 1.05058e-06 Final line search alpha, max atom move = 1 1.05058e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51793 | 0.51793 | 0.51793 | 0.0 | 86.13 Neigh | 0.0049248 | 0.0049248 | 0.0049248 | 0.0 | 0.82 Comm | 0.017688 | 0.017688 | 0.017688 | 0.0 | 2.94 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.12 Other | | 0.05988 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 606219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606219 -329.72751 -329.72751 -100.72054 -1.896307 -12.946141 -287.31916 -329.72751 0 606300 -329.72802 -329.72802 2.1778497 -1.702267 6.2455003 1.9903157 -329.72802 0 606400 -329.72802 -329.72802 -0.10956458 -0.16585589 -0.007669221 -0.15516864 -329.72802 0 606500 -329.72802 -329.72802 -0.29765723 -0.47282872 0.14395495 -0.56409793 -329.72802 0 606600 -329.72802 -329.72802 -0.25905111 -0.28705249 -0.29707665 -0.1930242 -329.72802 0 606700 -329.72802 -329.72802 -0.10008187 -0.21224271 -0.050349882 -0.037653029 -329.72802 0 606800 -329.72802 -329.72802 -0.0057883116 -0.021009708 -0.034173555 0.037818328 -329.72802 0 606900 -329.72802 -329.72802 0.020438178 0.0041061184 0.014271136 0.042937279 -329.72802 0 606982 -329.72802 -329.72802 0.0043487113 0.0079528859 0.0015671084 0.0035261395 -329.72802 0 Loop time of 0.62592 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.727509891 -329.728023793 -329.728023793 Force two-norm initial, final = 0.369399 1.09917e-05 Force max component initial, final = 0.356833 9.876e-06 Final line search alpha, max atom move = 1 9.876e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53352 | 0.53352 | 0.53352 | 0.0 | 85.24 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 2.02 Comm | 0.018607 | 0.018607 | 0.018607 | 0.0 | 2.97 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.12 Other | | 0.06026 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606982 -329.75735 -329.75735 -141.20818 26.407824 -19.679135 -430.35323 -329.75735 0 607000 -329.75844 -329.75844 -4.1109761 -3.7496187 -13.449919 4.8666098 -329.75844 0 607100 -329.75851 -329.75851 -0.28860354 -3.8936909 3.2637839 -0.23590366 -329.75851 0 607200 -329.75852 -329.75852 0.015525058 -0.097161394 0.020223254 0.12351331 -329.75852 0 607300 -329.75852 -329.75852 -0.10171442 -0.129655 0.026481627 -0.20196989 -329.75852 0 607400 -329.75852 -329.75852 0.0022386437 0.00634174 0.00194354 -0.0015693488 -329.75852 0 607419 -329.75852 -329.75852 -0.013880655 -0.014214653 -0.012464433 -0.014962879 -329.75852 0 Loop time of 0.369489 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757345348 -329.758517685 -329.758517685 Force two-norm initial, final = 0.553918 3.14424e-05 Force max component initial, final = 0.534424 1.85823e-05 Final line search alpha, max atom move = 1 1.85823e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30452 | 0.30452 | 0.30452 | 0.0 | 82.42 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 4.99 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 3.09 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.12 Other | | 0.03458 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607419 -329.79696 -329.79696 -183.80753 45.787398 -26.907366 -570.30262 -329.79696 0 607500 -329.79903 -329.79903 -4.325208 -17.26658 6.0954848 -1.8045287 -329.79903 0 607600 -329.79906 -329.79906 -12.923529 -18.627457 -16.686044 -3.4570865 -329.79906 0 607700 -329.79906 -329.79906 -1.1056454 -0.80917592 -0.18254364 -2.3252166 -329.79906 0 607800 -329.79906 -329.79906 0.3597981 0.16120168 0.12676417 0.79142844 -329.79906 0 607900 -329.79906 -329.79906 0.23989273 0.09778977 0.6454851 -0.023596677 -329.79906 0 608000 -329.79906 -329.79906 0.073799086 0.03150753 0.02432269 0.16556704 -329.79906 0 608100 -329.79906 -329.79906 0.024346097 0.024379354 0.0069779952 0.041680941 -329.79906 0 608200 -329.79906 -329.79906 -1.4017744e-05 -8.7088736e-05 -7.325353e-05 0.00011828903 -329.79906 0 608300 -329.79906 -329.79906 4.1990546e-07 2.1363465e-07 2.6426333e-07 7.8181838e-07 -329.79906 0 608400 -329.79906 -329.79906 4.7298465e-09 2.2318399e-08 1.9006813e-10 -8.3189279e-09 -329.79906 0 608442 -329.79906 -329.79906 -5.874845e-10 -1.2512283e-09 -1.736374e-09 1.2251488e-09 -329.79906 0 Loop time of 0.859802 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796956627 -329.799060228 -329.799060228 Force two-norm initial, final = 0.734685 3.70417e-12 Force max component initial, final = 0.708129 2.15567e-12 Final line search alpha, max atom move = 1 2.15567e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71257 | 0.71257 | 0.71257 | 0.0 | 82.88 Neigh | 0.038851 | 0.038851 | 0.038851 | 0.0 | 4.52 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 3.08 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.12 Other | | 0.08067 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608442 -329.84641 -329.84641 -233.09681 44.722574 -34.579633 -709.43338 -329.84641 0 608500 -329.84967 -329.84967 12.299882 -2.4381176 18.887605 20.450159 -329.84967 0 608600 -329.84976 -329.84976 -0.32322272 -0.57146243 0.14730284 -0.54550858 -329.84976 0 608700 -329.84976 -329.84976 0.49355627 0.96654999 0.61484747 -0.10072864 -329.84976 0 608800 -329.84976 -329.84976 -0.074819783 -0.22796955 -0.66921579 0.67272599 -329.84976 0 608900 -329.84976 -329.84976 -0.093576332 -0.16658128 0.050679793 -0.16482751 -329.84976 0 608944 -329.84976 -329.84976 0.043583804 0.065123003 0.0095695064 0.056058904 -329.84976 0 Loop time of 0.425385 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.846411133 -329.849757508 -329.849757508 Force two-norm initial, final = 0.912613 0.000136687 Force max component initial, final = 0.880741 8.08221e-05 Final line search alpha, max atom move = 1 8.08221e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34835 | 0.34835 | 0.34835 | 0.0 | 81.89 Neigh | 0.023756 | 0.023756 | 0.023756 | 0.0 | 5.58 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 3.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.13 Other | | 0.03933 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608944 -329.90621 -329.90621 -281.78745 35.136784 -40.883056 -839.61607 -329.90621 0 609000 -329.91091 -329.91091 -31.88493 -49.038741 -34.150984 -12.465065 -329.91091 0 609100 -329.91105 -329.91105 -0.32339652 -0.26618258 -1.0155152 0.31150827 -329.91105 0 609200 -329.91105 -329.91105 -0.15254256 0.029145896 -0.24204957 -0.244724 -329.91105 0 609300 -329.91105 -329.91105 -0.0012677525 0.0047978144 0.015215757 -0.023816828 -329.91105 0 609400 -329.91105 -329.91105 -0.019868992 -0.017751443 -0.0055908094 -0.036264724 -329.91105 0 609500 -329.91105 -329.91105 5.2177788e-05 0.0014774074 -0.0026937798 0.0013729058 -329.91105 0 609600 -329.91105 -329.91105 -7.7027005e-06 -6.5373899e-05 8.8123697e-05 -4.58579e-05 -329.91105 0 609700 -329.91105 -329.91105 -2.0369438e-07 -2.4895528e-06 -2.7526117e-06 4.6310814e-06 -329.91105 0 609800 -329.91105 -329.91105 3.2804963e-08 2.148121e-08 4.4624515e-08 3.2309164e-08 -329.91105 0 609853 -329.91105 -329.91105 -1.2496226e-09 -2.9613146e-10 -3.3817732e-09 -7.0963234e-11 -329.91105 0 Loop time of 0.784379 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90621064 -329.911052003 -329.911052003 Force two-norm initial, final = 1.07883 5.84514e-12 Force max component initial, final = 1.04213 4.19636e-12 Final line search alpha, max atom move = 1 4.19636e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64357 | 0.64357 | 0.64357 | 0.0 | 82.05 Neigh | 0.041917 | 0.041917 | 0.041917 | 0.0 | 5.34 Comm | 0.024533 | 0.024533 | 0.024533 | 0.0 | 3.13 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.12 Other | | 0.07324 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 609853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609853 -329.97633 -329.97633 -321.63735 30.114891 -47.482791 -947.54416 -329.97633 0 609900 -329.98245 -329.98245 22.367321 -3.9784047 41.11812 29.962248 -329.98245 0 610000 -329.98264 -329.98264 0.75517197 -0.45538322 0.12713042 2.5937687 -329.98264 0 610100 -329.98265 -329.98265 -0.55404349 0.04834777 -0.93004043 -0.78043781 -329.98265 0 610200 -329.98265 -329.98265 -1.4902492 0.046778838 -3.1350461 -1.3824804 -329.98265 0 610300 -329.98265 -329.98265 -0.35591445 -0.18462871 -0.37721939 -0.50589526 -329.98265 0 610400 -329.98265 -329.98265 -0.010260136 -0.0027395462 -0.016090816 -0.011950045 -329.98265 0 610500 -329.98265 -329.98265 -0.0091764253 -0.0017253309 -0.0028415095 -0.022962435 -329.98265 0 610519 -329.98265 -329.98265 0.0012432371 -0.00044945489 -5.0761432e-05 0.0042299277 -329.98265 0 Loop time of 0.589622 on 1 procs for 666 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 = -329.976328873 -329.982650698 -329.982650698 Force two-norm initial, final = 1.21732 5.62579e-06 Force max component initial, final = 1.17578 5.24966e-06 Final line search alpha, max atom move = 1 5.24966e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47981 | 0.47981 | 0.47981 | 0.0 | 81.38 Neigh | 0.034899 | 0.034899 | 0.034899 | 0.0 | 5.92 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.17 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.11 Other | | 0.0554 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610519 -330.05491 -330.05491 -340.2068 36.222092 -47.525901 -1009.3166 -330.05491 0 610600 -330.0624 -330.0624 0.090560555 -5.191407 22.946941 -17.483852 -330.0624 0 610700 -330.06245 -330.06245 1.056617 1.1449318 1.1451514 0.8797679 -330.06245 0 610800 -330.06245 -330.06245 -0.15654662 -0.046830895 -0.8506275 0.42781855 -330.06245 0 610900 -330.06245 -330.06245 -0.28154835 -0.14125839 -0.31532958 -0.38805709 -330.06245 0 611000 -330.06245 -330.06245 -0.0020617783 -0.0015279126 -0.0017892554 -0.0028681668 -330.06245 0 611100 -330.06245 -330.06245 0.00075547813 0.00069180689 0.0010491807 0.00052544677 -330.06245 0 611200 -330.06245 -330.06245 -2.0544788e-05 -2.2777267e-05 -1.7813664e-05 -2.1043434e-05 -330.06245 0 611300 -330.06245 -330.06245 2.6692518e-07 4.9819344e-07 1.5356162e-07 1.4902048e-07 -330.06245 0 611317 -330.06245 -330.06245 -2.5876888e-09 -3.5292333e-09 -2.1162234e-09 -2.1176097e-09 -330.06245 0 Loop time of 0.721061 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05490611 -330.062448361 -330.062448361 Force two-norm initial, final = 1.29796 7.79921e-12 Force max component initial, final = 1.25207 4.37577e-12 Final line search alpha, max atom move = 1 4.37577e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58899 | 0.58899 | 0.58899 | 0.0 | 81.68 Neigh | 0.040358 | 0.040358 | 0.040358 | 0.0 | 5.60 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 3.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.12 Other | | 0.06804 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611317 -330.13801 -330.13801 -347.11474 30.889168 -46.690969 -1025.5424 -330.13801 0 611400 -330.14618 -330.14618 -7.3183563 -5.1092992 2.6079818 -19.453752 -330.14618 0 611500 -330.1462 -330.1462 -0.93987983 -0.24124517 -0.48517007 -2.0932243 -330.1462 0 611600 -330.1462 -330.1462 -1.007424 -0.44027286 -2.6744138 0.092414798 -330.1462 0 611700 -330.1462 -330.1462 -0.30851425 -0.10396828 -0.27406484 -0.54750964 -330.1462 0 611800 -330.1462 -330.1462 -0.045468077 -0.010916518 -0.085022082 -0.040465631 -330.1462 0 611895 -330.1462 -330.1462 0.021651164 0.074695106 -0.012680851 0.0029392366 -330.1462 0 Loop time of 0.520809 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138013746 -330.14620049 -330.14620049 Force two-norm initial, final = 1.32066 9.62799e-05 Force max component initial, final = 1.27181 9.2581e-05 Final line search alpha, max atom move = 1 9.2581e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42115 | 0.42115 | 0.42115 | 0.0 | 80.86 Neigh | 0.033378 | 0.033378 | 0.033378 | 0.0 | 6.41 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 3.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.11 Other | | 0.04897 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611895 -330.21993 -330.21993 -339.45658 6.0971683 -41.424107 -983.04279 -330.21993 0 611900 -330.22571 -330.22571 -186.58338 -820.53455 -231.12544 491.90985 -330.22571 0 612000 -330.22813 -330.22813 -0.25339239 0.86626701 -2.2409724 0.61452822 -330.22813 0 612100 -330.22815 -330.22815 -0.31077549 -0.36275995 -0.31567932 -0.25388719 -330.22815 0 612200 -330.22815 -330.22815 -0.18425722 0.37812579 -0.40496951 -0.52592795 -330.22815 0 612300 -330.22815 -330.22815 0.063473976 -0.073863871 -0.029105173 0.29339097 -330.22815 0 612400 -330.22815 -330.22815 0.018064016 -0.070192697 0.14748957 -0.023104826 -330.22815 0 612500 -330.22815 -330.22815 0.051814194 0.017962272 0.07426491 0.0632154 -330.22815 0 612600 -330.22815 -330.22815 -0.00015731336 -0.0001617598 -0.00013478217 -0.00017539813 -330.22815 0 612688 -330.22815 -330.22815 6.2796229e-06 -7.1699313e-05 4.5129118e-05 4.5409064e-05 -330.22815 0 Loop time of 0.699672 on 1 procs for 793 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.219930448 -330.228147074 -330.228147074 Force two-norm initial, final = 1.26784 2.02657e-07 Force max component initial, final = 1.21875 8.88419e-08 Final line search alpha, max atom move = 1 8.88419e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58058 | 0.58058 | 0.58058 | 0.0 | 82.98 Neigh | 0.030055 | 0.030055 | 0.030055 | 0.0 | 4.30 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 3.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.12 Other | | 0.0665 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612688 -330.29417 -330.29417 -320.67827 -41.616096 -36.648843 -883.76988 -330.29417 0 612700 -330.30048 -330.30048 -28.018484 -87.061283 105.26925 -102.26342 -330.30048 0 612800 -330.30136 -330.30136 -15.912946 -48.35775 -32.394741 33.013653 -330.30136 0 612900 -330.30138 -330.30138 0.88592056 1.0367714 1.141845 0.47914529 -330.30138 0 613000 -330.30138 -330.30138 0.010120791 0.49728988 -0.089868683 -0.37705882 -330.30138 0 613100 -330.30138 -330.30138 0.08221332 -0.0030620878 0.13383775 0.1158643 -330.30138 0 613200 -330.30138 -330.30138 0.022125132 0.0058715133 0.049936823 0.01056706 -330.30138 0 613300 -330.30138 -330.30138 0.023147916 0.064327078 0.011620292 -0.0065036237 -330.30138 0 613353 -330.30138 -330.30138 -0.019164628 -0.017241693 0.0083703229 -0.048622513 -330.30138 0 Loop time of 0.560228 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294167038 -330.301375722 -330.301375722 Force two-norm initial, final = 1.14271 7.02443e-05 Force max component initial, final = 1.09536 6.02773e-05 Final line search alpha, max atom move = 1 6.02773e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45899 | 0.45899 | 0.45899 | 0.0 | 81.93 Neigh | 0.030934 | 0.030934 | 0.030934 | 0.0 | 5.52 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 3.15 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.13 Other | | 0.05177 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613353 -330.35323 -330.35323 -265.91299 -85.270102 -18.007174 -694.4617 -330.35323 0 613400 -330.3581 -330.3581 1.1168232 49.417673 -80.586341 34.519137 -330.3581 0 613500 -330.35827 -330.35827 2.3090108 6.4413264 1.2321708 -0.74646496 -330.35827 0 613600 -330.35827 -330.35827 0.62309729 -0.45796671 1.3551247 0.97213386 -330.35827 0 613700 -330.35827 -330.35827 0.18520218 -0.17119642 0.31198878 0.41481418 -330.35827 0 613800 -330.35827 -330.35827 -0.12137646 -0.32938969 -0.055174461 0.020434763 -330.35827 0 613900 -330.35827 -330.35827 -0.036843005 -0.0066795585 -0.02794932 -0.075900138 -330.35827 0 614000 -330.35827 -330.35827 -0.17347012 -0.24414423 -0.32305637 0.046790239 -330.35827 0 614100 -330.35827 -330.35827 0.0030030815 0.021736242 -0.026071491 0.013344493 -330.35827 0 614200 -330.35827 -330.35827 -0.0070263966 -0.0092109331 -0.0045431306 -0.0073251261 -330.35827 0 614259 -330.35827 -330.35827 0.0039609142 0.0029783877 0.0051034761 0.0038008788 -330.35827 0 Loop time of 0.794897 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353232171 -330.358272413 -330.358272413 Force two-norm initial, final = 0.904331 8.70901e-06 Force max component initial, final = 0.860492 6.32182e-06 Final line search alpha, max atom move = 1 6.32182e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66071 | 0.66071 | 0.66071 | 0.0 | 83.12 Neigh | 0.032002 | 0.032002 | 0.032002 | 0.0 | 4.03 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 3.10 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.11 Other | | 0.0765 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 614259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614259 -330.3901 -330.3901 -158.04614 -101.43982 16.624806 -389.32342 -330.3901 0 614300 -330.39188 -330.39188 -2.1275867 -25.961108 32.738915 -13.160567 -330.39188 0 614400 -330.392 -330.392 -0.011439803 -0.81656481 0.072525043 0.70972035 -330.392 0 614500 -330.392 -330.392 -0.81938265 -0.86270513 -1.6268414 0.031398619 -330.392 0 614600 -330.392 -330.392 -0.54664099 -0.13177426 -1.0337945 -0.47435421 -330.392 0 614700 -330.392 -330.392 -0.016097537 0.007951018 -0.04059475 -0.015648879 -330.392 0 614800 -330.392 -330.392 -0.0057956717 -0.0015953875 -0.0092965852 -0.0064950426 -330.392 0 614900 -330.392 -330.392 -0.00081814844 -0.00040970434 -0.001737836 -0.00030690498 -330.392 0 615000 -330.392 -330.392 0.0005227847 0.00079934293 0.00021656699 0.00055244418 -330.392 0 615100 -330.392 -330.392 -6.6097785e-09 -9.7625264e-09 2.570889e-11 -1.0092518e-08 -330.392 0 615119 -330.392 -330.392 -1.1656689e-08 1.149811e-08 2.361189e-08 -7.0080066e-08 -330.392 0 Loop time of 0.74405 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39009906 -330.392003492 -330.392003492 Force two-norm initial, final = 0.52116 9.33563e-11 Force max component initial, final = 0.482287 8.68231e-11 Final line search alpha, max atom move = 1 8.68231e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61208 | 0.61208 | 0.61208 | 0.0 | 82.26 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 5.03 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 3.17 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.12 Other | | 0.06995 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615119 -330.39985 -330.39985 11.974982 -80.650938 76.764365 39.81152 -330.39985 0 615200 -330.40005 -330.40005 1.2334813 1.0524948 1.7995857 0.84836354 -330.40005 0 615300 -330.40006 -330.40006 0.80226088 1.2709449 1.1778183 -0.041980513 -330.40006 0 615400 -330.40006 -330.40006 0.72953395 -0.21985714 1.9474005 0.46105852 -330.40006 0 615500 -330.40006 -330.40006 1.5619655 1.3008428 -0.91762038 4.302674 -330.40006 0 615600 -330.40006 -330.40006 0.1413713 0.16489972 0.12159847 0.13761572 -330.40006 0 615700 -330.40006 -330.40006 -0.0081751183 0.0021129794 0.033919697 -0.060558031 -330.40006 0 615800 -330.40006 -330.40006 -0.027257573 0.018294519 -0.041775127 -0.05829211 -330.40006 0 615900 -330.40006 -330.40006 -8.1981726e-05 0.00035493368 -0.00090762807 0.00030674921 -330.40006 0 616000 -330.40006 -330.40006 -0.00013376009 -0.00013731884 -0.00010651155 -0.0001574499 -330.40006 0 616083 -330.40006 -330.40006 -2.2895301e-06 -2.1255968e-06 -3.427023e-06 -1.3159705e-06 -330.40006 0 Loop time of 0.847483 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399852728 -330.400058578 -330.400058578 Force two-norm initial, final = 0.155597 5.29464e-09 Force max component initial, final = 0.0998929 4.24424e-09 Final line search alpha, max atom move = 1 4.24424e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72407 | 0.72407 | 0.72407 | 0.0 | 85.44 Neigh | 0.012135 | 0.012135 | 0.012135 | 0.0 | 1.43 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 3.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.12 Other | | 0.08435 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 616083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616083 -330.38194 -330.38194 168.29005 -77.753534 140.66791 441.95578 -330.38194 0 616100 -330.38343 -330.38343 14.767537 75.498926 -91.420625 60.22431 -330.38343 0 616200 -330.38358 -330.38358 0.53256799 -0.20962742 1.3698625 0.43746884 -330.38358 0 616300 -330.38358 -330.38358 -0.11223793 0.10401012 -0.42704854 -0.013675377 -330.38358 0 616400 -330.38358 -330.38358 0.22922942 0.40906134 0.31356659 -0.034939678 -330.38358 0 616500 -330.38358 -330.38358 0.011263862 -0.024923685 0.055997455 0.0027178165 -330.38358 0 616600 -330.38358 -330.38358 0.0034654912 0.0019731977 0.0055099714 0.0029133046 -330.38358 0 616700 -330.38358 -330.38358 0.00012479854 0.0011454591 -0.00098834251 0.00021727904 -330.38358 0 616716 -330.38358 -330.38358 3.5117544e-05 0.00033785616 -0.00033011222 9.7608691e-05 -330.38358 0 Loop time of 0.551599 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381940808 -330.383583104 -330.383583104 Force two-norm initial, final = 0.60461 6.46705e-07 Force max component initial, final = 0.547402 4.18615e-07 Final line search alpha, max atom move = 1 4.18615e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45711 | 0.45711 | 0.45711 | 0.0 | 82.87 Neigh | 0.023693 | 0.023693 | 0.023693 | 0.0 | 4.30 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 3.10 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.12 Other | | 0.05293 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616716 -330.34423 -330.34423 242.0738 -103.55505 172.18448 657.59197 -330.34423 0 616800 -330.34751 -330.34751 7.081052 14.268323 -0.60351513 7.5783481 -330.34751 0 616900 -330.34752 -330.34752 0.54962364 -1.0666157 0.61309037 2.1023963 -330.34752 0 617000 -330.34752 -330.34752 0.028804153 0.11939111 0.012098399 -0.045077051 -330.34752 0 617100 -330.34753 -330.34753 0.062396539 0.043963129 -0.08553192 0.22875841 -330.34753 0 617200 -330.34753 -330.34753 -0.0015448127 -0.0060466519 -0.009077619 0.010489833 -330.34753 0 617288 -330.34753 -330.34753 -7.956742e-06 -0.00026229726 0.00017879183 5.9635208e-05 -330.34753 0 Loop time of 0.489163 on 1 procs for 572 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 = -330.344230897 -330.347525011 -330.347525011 Force two-norm initial, final = 0.8848 6.25478e-07 Force max component initial, final = 0.814585 3.25063e-07 Final line search alpha, max atom move = 1 3.25063e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39879 | 0.39879 | 0.39879 | 0.0 | 81.52 Neigh | 0.028464 | 0.028464 | 0.028464 | 0.0 | 5.82 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 3.12 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.04598 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 617288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617288 -330.29487 -330.29487 266.50548 -127.41414 178.93983 747.99074 -330.29487 0 617300 -330.29854 -330.29854 -36.137642 -42.869571 -43.005979 -22.537376 -330.29854 0 617400 -330.29899 -330.29899 6.7712173 10.875962 4.7675109 4.6701785 -330.29899 0 617500 -330.29899 -330.29899 2.376891 5.1249695 1.7419624 0.26374115 -330.29899 0 617600 -330.29899 -330.29899 1.7510631 0.28595682 0.70899878 4.2582338 -330.29899 0 617700 -330.29899 -330.29899 0.70330188 0.68546122 1.3084427 0.1160017 -330.29899 0 617800 -330.29899 -330.29899 0.95460301 2.0173571 0.3461145 0.50033746 -330.29899 0 617900 -330.29899 -330.29899 0.14606844 0.175705 0.012673367 0.24982695 -330.29899 0 618000 -330.29899 -330.29899 -0.045164898 -0.052997446 -0.034934101 -0.047563147 -330.29899 0 618100 -330.29899 -330.29899 -0.00039933079 -0.00036452766 -0.00037922113 -0.00045424358 -330.29899 0 618200 -330.29899 -330.29899 -3.4554378e-06 -1.4450561e-06 -5.5216313e-06 -3.399626e-06 -330.29899 0 618284 -330.29899 -330.29899 8.8256242e-09 1.3762874e-08 5.051894e-09 7.6621043e-09 -330.29899 0 Loop time of 0.855404 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294872391 -330.298994306 -330.298994306 Force two-norm initial, final = 1.00325 2.28373e-11 Force max component initial, final = 0.926708 1.70593e-11 Final line search alpha, max atom move = 1 1.70593e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71706 | 0.71706 | 0.71706 | 0.0 | 83.83 Neigh | 0.028764 | 0.028764 | 0.028764 | 0.0 | 3.36 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 3.04 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.12 Other | | 0.08238 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618284 -330.24055 -330.24055 265.8858 -137.17683 170.05651 764.77771 -330.24055 0 618300 -330.2444 -330.2444 -160.46749 -1.619236 -198.08963 -281.6936 -330.2444 0 618400 -330.24468 -330.24468 0.63515755 -16.884193 22.306769 -3.517103 -330.24468 0 618500 -330.2447 -330.2447 -0.3911696 -0.45363862 -0.91558971 0.19571952 -330.2447 0 618600 -330.2447 -330.2447 -0.62676308 -0.3243571 -1.6436722 0.087740033 -330.2447 0 618700 -330.2447 -330.2447 0.0091681812 0.0097360389 -0.012199735 0.02996824 -330.2447 0 618800 -330.2447 -330.2447 0.0015377574 -0.011766806 -0.022141315 0.038521394 -330.2447 0 618867 -330.2447 -330.2447 -0.00023777484 0.0014446996 -0.00080044524 -0.0013575789 -330.2447 0 Loop time of 0.488903 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 = -330.24055136 -330.244696337 -330.244696337 Force two-norm initial, final = 1.02347 3.13824e-06 Force max component initial, final = 0.947672 1.791e-06 Final line search alpha, max atom move = 1 1.791e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40166 | 0.40166 | 0.40166 | 0.0 | 82.16 Neigh | 0.026292 | 0.026292 | 0.026292 | 0.0 | 5.38 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 3.10 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.11 Other | | 0.04511 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618867 -330.18655 -330.18655 253.16558 -122.62497 156.70978 725.41194 -330.18655 0 618900 -330.19004 -330.19004 -45.150482 -73.505559 -12.446664 -49.499224 -330.19004 0 619000 -330.19016 -330.19016 0.15572719 1.4048187 -0.9017281 -0.03590909 -330.19016 0 619100 -330.19016 -330.19016 -0.54555863 -1.4176011 0.47332398 -0.69239878 -330.19016 0 619200 -330.19016 -330.19016 -0.034446315 0.066601355 -0.10910297 -0.060837331 -330.19016 0 619300 -330.19016 -330.19016 -0.17769983 -0.078664903 -0.20853751 -0.24589708 -330.19016 0 619400 -330.19016 -330.19016 -0.16413172 -0.098393616 -0.21136649 -0.18263507 -330.19016 0 619500 -330.19016 -330.19016 -0.0019755343 -0.034617369 0.017052539 0.011638227 -330.19016 0 619600 -330.19016 -330.19016 0.0044206089 -0.0039293078 -0.012779217 0.029970352 -330.19016 0 619700 -330.19016 -330.19016 4.2592791e-06 -2.2381212e-05 2.5800424e-05 9.3586252e-06 -330.19016 0 619800 -330.19016 -330.19016 1.713979e-06 2.4492512e-06 3.0984569e-06 -4.0577113e-07 -330.19016 0 619900 -330.19016 -330.19016 4.6927236e-08 4.4038005e-08 1.1119482e-08 8.5624222e-08 -330.19016 0 619937 -330.19016 -330.19016 2.6735795e-09 -1.9754358e-10 3.7854091e-09 4.4328731e-09 -330.19016 0 Loop time of 0.922858 on 1 procs for 1070 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.186554865 -330.190159046 -330.190159046 Force two-norm initial, final = 0.967424 8.39186e-12 Force max component initial, final = 0.89905 5.4931e-12 Final line search alpha, max atom move = 1 5.4931e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7729 | 0.7729 | 0.7729 | 0.0 | 83.75 Neigh | 0.030689 | 0.030689 | 0.030689 | 0.0 | 3.33 Comm | 0.02825 | 0.02825 | 0.02825 | 0.0 | 3.06 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.12 Other | | 0.0897 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619937 -330.13696 -330.13696 229.19881 -93.529826 134.88832 646.23794 -330.13696 0 620000 -330.13978 -330.13978 -12.327386 -7.8601385 5.9244809 -35.046501 -330.13978 0 620100 -330.1398 -330.1398 -0.075809243 1.2123216 -0.29169655 -1.1480528 -330.1398 0 620200 -330.1398 -330.1398 0.85336361 1.1617824 1.3591904 0.039117965 -330.1398 0 620300 -330.1398 -330.1398 -0.0065709773 -0.033211531 -0.039704149 0.053202748 -330.1398 0 620400 -330.1398 -330.1398 -0.0025431506 -0.025025506 0.0083784745 0.0090175797 -330.1398 0 620500 -330.1398 -330.1398 -0.0011392351 0.0020181824 -0.0028171051 -0.0026187826 -330.1398 0 620600 -330.1398 -330.1398 -5.2805526e-05 -6.4380561e-05 9.4321195e-06 -0.00010346814 -330.1398 0 620700 -330.1398 -330.1398 1.2254755e-06 8.6431144e-07 1.6334323e-06 1.1786829e-06 -330.1398 0 620800 -330.1398 -330.1398 1.947528e-09 -7.3139461e-11 -7.354803e-11 5.9892714e-09 -330.1398 0 620864 -330.1398 -330.1398 -6.3657049e-09 -2.9481477e-09 -5.0108982e-09 -1.1138069e-08 -330.1398 0 Loop time of 0.761538 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136959885 -330.139804135 -330.139804135 Force two-norm initial, final = 0.857571 1.5801e-11 Force max component initial, final = 0.80106 1.3805e-11 Final line search alpha, max atom move = 1 1.3805e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63554 | 0.63554 | 0.63554 | 0.0 | 83.45 Neigh | 0.029575 | 0.029575 | 0.029575 | 0.0 | 3.88 Comm | 0.023442 | 0.023442 | 0.023442 | 0.0 | 3.08 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.07191 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 620864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620864 -330.09489 -330.09489 197.62379 -57.14584 110.35404 539.66318 -330.09489 0 620900 -330.09677 -330.09677 -2.1984629 -1.7467313 -4.2813332 -0.56732425 -330.09677 0 621000 -330.09684 -330.09684 -0.71738364 -0.80662726 -1.6994947 0.35397101 -330.09684 0 621100 -330.09684 -330.09684 -0.31100934 -0.10492794 -0.40420585 -0.42389424 -330.09684 0 621200 -330.09684 -330.09684 -0.14362972 -0.29188156 -0.086377187 -0.052630411 -330.09684 0 621300 -330.09684 -330.09684 -0.0051749166 0.029354207 -0.099611757 0.054732801 -330.09684 0 621400 -330.09684 -330.09684 -0.0018290176 -0.00045842903 -0.00162336 -0.0034052638 -330.09684 0 621500 -330.09684 -330.09684 4.2471097e-05 6.2503971e-05 6.212334e-05 2.7859797e-06 -330.09684 0 621560 -330.09684 -330.09684 4.420993e-05 4.4665291e-05 4.0375206e-05 4.7589294e-05 -330.09684 0 Loop time of 0.590115 on 1 procs for 696 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 = -330.094894015 -330.096844992 -330.096844992 Force two-norm initial, final = 0.712277 9.72863e-08 Force max component initial, final = 0.669068 5.8996e-08 Final line search alpha, max atom move = 1 5.8996e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48662 | 0.48662 | 0.48662 | 0.0 | 82.46 Neigh | 0.028684 | 0.028684 | 0.028684 | 0.0 | 4.86 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 3.12 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.05559 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 621560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621560 -330.06216 -330.06216 157.17167 -23.595663 83.506501 411.60417 -330.06216 0 621600 -330.06325 -330.06325 17.688806 30.115164 34.09626 -11.145006 -330.06325 0 621700 -330.06328 -330.06328 0.61295207 0.83092244 0.12556103 0.88237272 -330.06328 0 621800 -330.06328 -330.06328 0.59065913 1.4937139 0.58279589 -0.30453243 -330.06328 0 621900 -330.06328 -330.06328 0.30565386 0.64339273 0.014292586 0.25927625 -330.06328 0 622000 -330.06328 -330.06328 0.02451773 0.025257172 0.027412476 0.020883541 -330.06328 0 622081 -330.06328 -330.06328 -0.02561502 -0.024639868 0.014126469 -0.066331661 -330.06328 0 Loop time of 0.427831 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062155727 -330.063277794 -330.063277794 Force two-norm initial, final = 0.540807 9.14888e-05 Force max component initial, final = 0.510377 8.22451e-05 Final line search alpha, max atom move = 1 8.22451e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35215 | 0.35215 | 0.35215 | 0.0 | 82.31 Neigh | 0.02194 | 0.02194 | 0.02194 | 0.0 | 5.13 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 3.13 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.03976 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622081 -330.03987 -330.03987 107.40571 -0.68116658 51.74487 271.15341 -330.03987 0 622100 -330.04034 -330.04034 -26.399648 -44.579743 0.8166739 -35.435874 -330.04034 0 622200 -330.04037 -330.04037 -0.51356874 0.11519265 -0.98486829 -0.67103057 -330.04037 0 622300 -330.04037 -330.04037 -0.13567258 0.33580761 -0.079470018 -0.66335532 -330.04037 0 622400 -330.04037 -330.04037 -0.23535898 0.25422019 -0.34371896 -0.61657816 -330.04037 0 622500 -330.04037 -330.04037 0.00037589215 -0.0043052547 -0.019563962 0.024996893 -330.04037 0 622600 -330.04037 -330.04037 0.00019115248 -0.0013077309 0.00081749601 0.0010636923 -330.04037 0 622652 -330.04037 -330.04037 0.0028983861 0.0015050013 0.0027851558 0.0044050011 -330.04037 0 Loop time of 0.486546 on 1 procs for 571 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 = -330.039872279 -330.040370227 -330.040370227 Force two-norm initial, final = 0.354819 6.89909e-06 Force max component initial, final = 0.336261 5.46259e-06 Final line search alpha, max atom move = 1 5.46259e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40936 | 0.40936 | 0.40936 | 0.0 | 84.14 Neigh | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.92 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.08 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.12 Other | | 0.04731 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 622652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622652 -330.02889 -330.02889 50.656033 6.0513656 21.329955 124.58678 -330.02889 0 622700 -330.029 -330.029 -5.8946652 -5.1107432 -8.2586964 -4.314556 -330.029 0 622800 -330.029 -330.029 -0.20630432 -0.031854709 -0.10086202 -0.48619625 -330.029 0 622900 -330.029 -330.029 -0.34678451 0.22472094 -0.31254088 -0.95253359 -330.029 0 623000 -330.029 -330.029 -0.027376734 -0.048472698 0.0038593626 -0.037516867 -330.029 0 623100 -330.029 -330.029 -0.00064621666 0.001001296 -0.0072565049 0.0043165589 -330.029 0 623200 -330.029 -330.029 -0.00049647369 -0.00060123351 -0.00031079581 -0.00057739174 -330.029 0 623300 -330.029 -330.029 8.7663694e-07 4.8895106e-06 3.3437838e-06 -5.6033836e-06 -330.029 0 623400 -330.029 -330.029 3.5985042e-07 1.3255245e-06 1.7711817e-06 -2.0171549e-06 -330.029 0 623424 -330.029 -330.029 1.320685e-07 1.4121695e-07 1.4332931e-07 1.1165924e-07 -330.029 0 Loop time of 0.631329 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.028892288 -330.029002374 -330.029002374 Force two-norm initial, final = 0.162687 3.06192e-10 Force max component initial, final = 0.154516 1.7777e-10 Final line search alpha, max atom move = 1 1.7777e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53962 | 0.53962 | 0.53962 | 0.0 | 85.47 Neigh | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 1.58 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 2.99 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.12 Other | | 0.06198 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 623424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623424 -330.02955 -330.02955 -12.778751 -5.087991 -7.4540699 -25.794191 -330.02955 0 623500 -330.02957 -330.02957 0.21981897 1.9409059 -0.69172453 -0.58972446 -330.02957 0 623600 -330.02957 -330.02957 0.50666281 0.61947533 1.183491 -0.28297794 -330.02957 0 623700 -330.02958 -330.02958 0.49584782 0.65725973 0.92906212 -0.098778385 -330.02958 0 623800 -330.02958 -330.02958 -0.13102489 -0.22957898 -0.12048911 -0.043006583 -330.02958 0 623896 -330.02958 -330.02958 -0.05025701 -0.039416056 -0.036436638 -0.074918336 -330.02958 0 Loop time of 0.4076 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 = -330.029554678 -330.029575142 -330.029575142 Force two-norm initial, final = 0.0391769 0.000119429 Force max component initial, final = 0.031992 9.29193e-05 Final line search alpha, max atom move = 1 9.29193e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3485 | 0.3485 | 0.3485 | 0.0 | 85.50 Neigh | 0.0052838 | 0.0052838 | 0.0052838 | 0.0 | 1.30 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 3.00 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.13 Other | | 0.04102 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623896 -330.04172 -330.04172 -72.581084 -9.7200146 -35.991153 -172.03208 -330.04172 0 623900 -330.04181 -330.04181 -168.2719 -289.92522 -180.62256 -34.267926 -330.04181 0 624000 -330.04196 -330.04196 -1.1500527 -1.29363 -0.84348281 -1.3130453 -330.04196 0 624100 -330.04196 -330.04196 -0.48661012 -0.25925657 -0.26571048 -0.93486331 -330.04196 0 624200 -330.04196 -330.04196 -0.4806058 -0.65312566 -0.96022424 0.17153251 -330.04196 0 624300 -330.04196 -330.04196 0.089812941 0.074800445 0.14068896 0.05394942 -330.04196 0 624400 -330.04196 -330.04196 -0.0025445324 -0.01064014 0.01615021 -0.013143667 -330.04196 0 624500 -330.04196 -330.04196 -0.0074461941 -0.0085116014 -0.0085174939 -0.005309487 -330.04196 0 624600 -330.04196 -330.04196 0.00020754185 0.0025168639 -0.00046714441 -0.0014270939 -330.04196 0 624700 -330.04196 -330.04196 1.5490514e-05 1.881322e-05 1.152175e-05 1.6136571e-05 -330.04196 0 624800 -330.04196 -330.04196 -1.5402166e-07 -1.1363374e-07 -1.0965684e-07 -2.3877439e-07 -330.04196 0 624855 -330.04196 -330.04196 2.3502846e-09 5.9213638e-09 1.9652434e-09 -8.3575332e-10 -330.04196 0 Loop time of 0.785295 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041715408 -330.041961421 -330.041961421 Force two-norm initial, final = 0.227978 9.42276e-12 Force max component initial, final = 0.213366 7.34361e-12 Final line search alpha, max atom move = 1 7.34361e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66603 | 0.66603 | 0.66603 | 0.0 | 84.81 Neigh | 0.016774 | 0.016774 | 0.016774 | 0.0 | 2.14 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 3.06 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.12 Other | | 0.07729 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 624855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624855 -330.06483 -330.06483 -123.29766 4.9801182 -64.369822 -310.50328 -330.06483 0 624900 -330.06555 -330.06555 -2.4059866 -3.5810527 -3.1396599 -0.49724734 -330.06555 0 625000 -330.06558 -330.06558 0.052562 0.13920639 -0.22828673 0.24676634 -330.06558 0 625100 -330.06558 -330.06558 0.37315752 0.13595814 0.84748794 0.13602649 -330.06558 0 625200 -330.06558 -330.06558 0.028698617 0.02181027 0.045667065 0.018618516 -330.06558 0 625218 -330.06558 -330.06558 0.019280772 0.040937614 0.003101782 0.013802919 -330.06558 0 Loop time of 0.308733 on 1 procs for 363 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 = -330.064831353 -330.065575431 -330.065575431 Force two-norm initial, final = 0.409118 5.38696e-05 Force max component initial, final = 0.385082 5.07636e-05 Final line search alpha, max atom move = 1 5.07636e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24866 | 0.24866 | 0.24866 | 0.0 | 80.54 Neigh | 0.020981 | 0.020981 | 0.020981 | 0.0 | 6.80 Comm | 0.0098794 | 0.0098794 | 0.0098794 | 0.0 | 3.20 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.11 Other | | 0.0288 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 625218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625218 -330.09809 -330.09809 -170.88594 26.120803 -93.962219 -444.8164 -330.09809 0 625300 -330.09952 -330.09952 3.9902044 -0.12872754 -1.5807594 13.6801 -330.09952 0 625400 -330.09956 -330.09956 0.54058977 2.3548856 -0.57961251 -0.15350373 -330.09956 0 625500 -330.09956 -330.09956 0.4982153 -0.18506125 0.47248708 1.2072201 -330.09956 0 625600 -330.09956 -330.09956 -0.12986985 0.069405968 -0.39866776 -0.060347757 -330.09956 0 625700 -330.09956 -330.09956 -0.038148658 0.015826566 -0.071824541 -0.058447997 -330.09956 0 625800 -330.09956 -330.09956 -0.009007239 0.01375068 -0.010228087 -0.03054431 -330.09956 0 625900 -330.09956 -330.09956 -0.0059102875 -0.0016945765 -0.0051131639 -0.010923122 -330.09956 0 625922 -330.09956 -330.09956 -5.4032618e-05 -0.0028951713 -0.0036782405 0.006411314 -330.09956 0 Loop time of 0.595825 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098093731 -330.099557167 -330.099557167 Force two-norm initial, final = 0.586063 9.94997e-06 Force max component initial, final = 0.551597 7.95088e-06 Final line search alpha, max atom move = 1 7.95088e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48531 | 0.48531 | 0.48531 | 0.0 | 81.45 Neigh | 0.033907 | 0.033907 | 0.033907 | 0.0 | 5.69 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 3.18 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.12 Other | | 0.05683 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625922 -330.14034 -330.14034 -209.09438 52.190708 -118.84157 -560.63227 -330.14034 0 626000 -330.14267 -330.14267 -44.675718 -53.955609 -27.259128 -52.812417 -330.14267 0 626100 -330.14269 -330.14269 -0.97484914 -2.4735119 0.19349666 -0.64453224 -330.14269 0 626200 -330.14269 -330.14269 -0.66455567 0.6251914 -1.5057965 -1.1130619 -330.14269 0 626300 -330.14269 -330.14269 0.059623474 -0.24255591 0.12420086 0.29722548 -330.14269 0 626400 -330.14269 -330.14269 -0.0015741287 -0.0064477272 -0.00092839609 0.0026537371 -330.14269 0 626500 -330.14269 -330.14269 -2.6196112e-06 -1.489912e-05 4.5653469e-05 -3.8613183e-05 -330.14269 0 626600 -330.14269 -330.14269 4.977974e-08 -1.2324912e-08 2.4114515e-07 -7.9481017e-08 -330.14269 0 626669 -330.14269 -330.14269 9.538254e-09 7.9934275e-09 1.8063794e-08 2.557541e-09 -330.14269 0 Loop time of 0.634871 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 = -330.140337438 -330.142692907 -330.142692907 Force two-norm initial, final = 0.739413 3.56563e-11 Force max component initial, final = 0.695122 2.23938e-11 Final line search alpha, max atom move = 1 2.23938e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5295 | 0.5295 | 0.5295 | 0.0 | 83.40 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 3.66 Comm | 0.019614 | 0.019614 | 0.019614 | 0.0 | 3.09 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.0616 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 626669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626669 -330.18963 -330.18963 -232.47054 85.842175 -133.93274 -649.32104 -330.18963 0 626700 -330.1927 -330.1927 -10.785208 -18.465033 -19.904914 6.014323 -330.1927 0 626800 -330.19288 -330.19288 0.99499907 0.84858738 0.90327936 1.2331305 -330.19288 0 626900 -330.19288 -330.19288 1.2369971 1.4409602 0.50183979 1.7681914 -330.19288 0 627000 -330.19288 -330.19288 0.1096783 0.26075061 0.21896026 -0.15067598 -330.19288 0 627100 -330.19288 -330.19288 -0.035789152 0.043113713 -0.045693592 -0.10478758 -330.19288 0 627200 -330.19288 -330.19288 -0.014627493 0.036544741 -0.03620911 -0.044218109 -330.19288 0 627249 -330.19288 -330.19288 0.020984929 -0.004612019 0.041157887 0.026408918 -330.19288 0 Loop time of 0.513384 on 1 procs for 580 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 = -330.18963056 -330.192883304 -330.192883304 Force two-norm initial, final = 0.858304 7.6718e-05 Force max component initial, final = 0.804945 5.10145e-05 Final line search alpha, max atom move = 1 5.10145e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41116 | 0.41116 | 0.41116 | 0.0 | 80.09 Neigh | 0.036756 | 0.036756 | 0.036756 | 0.0 | 7.16 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 3.26 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04803 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627249 -330.24281 -330.24281 -250.46581 106.21461 -150.86441 -706.74762 -330.24281 0 627300 -330.24658 -330.24658 2.1022302 -37.10894 57.411985 -13.996354 -330.24658 0 627400 -330.2467 -330.2467 -6.187742 -7.2944192 -3.6056932 -7.6631136 -330.2467 0 627500 -330.24672 -330.24672 -0.69989579 -0.69404778 -0.50455399 -0.9010856 -330.24672 0 627600 -330.24672 -330.24672 -0.27270671 -0.25609387 -0.27637472 -0.28565154 -330.24672 0 627700 -330.24672 -330.24672 0.020574904 0.048195496 0.012833464 0.00069575221 -330.24672 0 627800 -330.24672 -330.24672 0.0544532 0.0083328011 0.082472422 0.072554377 -330.24672 0 627900 -330.24672 -330.24672 0.011474234 0.015952825 -0.0017133042 0.020183182 -330.24672 0 628000 -330.24672 -330.24672 -9.2961418e-05 1.0786729e-05 -0.00017439947 -0.00011527152 -330.24672 0 628100 -330.24672 -330.24672 9.4801338e-09 1.2431655e-08 4.8478727e-09 1.1160873e-08 -330.24672 0 628128 -330.24672 -330.24672 5.4246721e-09 1.4325977e-08 -4.3776595e-09 6.325699e-09 -330.24672 0 Loop time of 0.790943 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.242805067 -330.246722516 -330.246722516 Force two-norm initial, final = 0.937113 2.09724e-11 Force max component initial, final = 0.875962 1.77481e-11 Final line search alpha, max atom move = 1 1.77481e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63423 | 0.63423 | 0.63423 | 0.0 | 80.19 Neigh | 0.054614 | 0.054614 | 0.054614 | 0.0 | 6.90 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 3.27 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.03 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.13 Other | | 0.07498 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628128 -330.29523 -330.29523 -253.78327 113.83914 -162.10408 -713.08488 -330.29523 0 628200 -330.29927 -330.29927 17.703856 15.387119 13.277176 24.447273 -330.29927 0 628300 -330.29939 -330.29939 5.3836475 2.5057259 9.2385836 4.4066329 -330.29939 0 628400 -330.2994 -330.2994 2.074191 1.7189744 3.5374045 0.96619405 -330.2994 0 628500 -330.2994 -330.2994 0.1336399 0.018953362 0.005650418 0.37631592 -330.2994 0 628600 -330.2994 -330.2994 -0.10594031 -0.051681997 -0.026888932 -0.23925001 -330.2994 0 628700 -330.2994 -330.2994 -0.096329149 -0.19668174 -0.14492971 0.052624006 -330.2994 0 628800 -330.2994 -330.2994 -0.21311782 -0.01697277 -0.25420389 -0.36817681 -330.2994 0 628864 -330.2994 -330.2994 -0.0017335098 0.0028053554 -0.0076132039 -0.00039268102 -330.2994 0 Loop time of 0.647701 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295225399 -330.299395988 -330.299395988 Force two-norm initial, final = 0.94966 1.69343e-05 Force max component initial, final = 0.883642 9.43304e-06 Final line search alpha, max atom move = 1 9.43304e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52239 | 0.52239 | 0.52239 | 0.0 | 80.65 Neigh | 0.041777 | 0.041777 | 0.041777 | 0.0 | 6.45 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 3.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.06171 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 102 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 : 628864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628864 -330.34083 -330.34083 -230.36287 112.31914 -163.06184 -640.34591 -330.34083 0 628900 -330.34414 -330.34414 -8.6412951 -7.6506328 17.737944 -36.011197 -330.34414 0 629000 -330.34441 -330.34441 2.1922743 12.136832 3.0427996 -8.6028088 -330.34441 0 629100 -330.34445 -330.34445 -0.37137431 0.11180185 -0.55089469 -0.67503008 -330.34445 0 629200 -330.34445 -330.34445 -0.61537585 -1.7216815 0.45954697 -0.583993 -330.34445 0 629300 -330.34445 -330.34445 0.10486283 0.090198521 0.088773552 0.13561642 -330.34445 0 629400 -330.34445 -330.34445 -0.013786334 -0.020066046 -0.015328568 -0.0059643887 -330.34445 0 629500 -330.34445 -330.34445 -6.199875e-05 -0.00021505251 -0.00082553423 0.00085459049 -330.34445 0 629600 -330.34445 -330.34445 4.5249318e-07 2.3958654e-05 2.5444355e-05 -4.8045529e-05 -330.34445 0 629700 -330.34445 -330.34445 6.9660797e-09 1.3459905e-07 -2.730777e-08 -8.6393038e-08 -330.34445 0 629715 -330.34445 -330.34445 -3.33035e-09 -2.4854859e-08 -5.0943617e-09 1.995817e-08 -330.34445 0 Loop time of 0.736337 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340833541 -330.344451702 -330.344451702 Force two-norm initial, final = 0.86049 4.17089e-11 Force max component initial, final = 0.79334 3.07781e-11 Final line search alpha, max atom move = 1 3.07781e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5858 | 0.5858 | 0.5858 | 0.0 | 79.56 Neigh | 0.057301 | 0.057301 | 0.057301 | 0.0 | 7.78 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.30 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.11 Other | | 0.06794 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 139 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 : 629715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629715 -330.37178 -330.37178 -177.31881 102.78993 -150.60994 -484.13642 -330.37178 0 629800 -330.37403 -330.37403 -6.2820289 11.676352 -9.9961049 -20.526334 -330.37403 0 629900 -330.37409 -330.37409 -9.2477958 1.9540644 -11.99282 -17.704632 -330.37409 0 630000 -330.3741 -330.3741 0.042421163 0.32952275 0.85995499 -1.0622143 -330.3741 0 630100 -330.3741 -330.3741 -0.073913607 -0.089042127 -0.17862897 0.045930278 -330.3741 0 630200 -330.3741 -330.3741 -0.055397445 -0.045968183 -0.050980162 -0.069243989 -330.3741 0 630300 -330.3741 -330.3741 -0.010130712 0.0085869393 -0.062044742 0.023065665 -330.3741 0 630352 -330.3741 -330.3741 -0.00049247705 0.001261608 -0.0029605137 0.00022147455 -330.3741 0 Loop time of 0.547372 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371783059 -330.374098285 -330.374098285 Force two-norm initial, final = 0.664412 4.05375e-06 Force max component initial, final = 0.5997 3.66712e-06 Final line search alpha, max atom move = 1 3.66712e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42334 | 0.42334 | 0.42334 | 0.0 | 77.34 Neigh | 0.055907 | 0.055907 | 0.055907 | 0.0 | 10.21 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 3.38 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04889 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630352 -330.38051 -330.38051 -69.002975 102.11441 -113.27586 -195.84747 -330.38051 0 630400 -330.38105 -330.38105 -1.7020891 -1.7391731 -0.34604202 -3.0210521 -330.38105 0 630500 -330.38107 -330.38107 -2.9145596 -1.6096752 -3.4270056 -3.7069981 -330.38107 0 630600 -330.38108 -330.38108 -0.86687284 -0.58318828 -1.6394491 -0.37798111 -330.38108 0 630700 -330.38108 -330.38108 0.063799018 0.068650277 0.068831249 0.053915529 -330.38108 0 630800 -330.38108 -330.38108 -0.0073678901 0.0052832903 -0.012700339 -0.014686622 -330.38108 0 630808 -330.38108 -330.38108 0.0071133068 0.0042626678 0.0081658692 0.0089113834 -330.38108 0 Loop time of 0.38246 on 1 procs for 456 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 = -330.380506528 -330.38107674 -330.38107674 Force two-norm initial, final = 0.318448 1.60043e-05 Force max component initial, final = 0.24256 1.10377e-05 Final line search alpha, max atom move = 1 1.10377e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.311 | 0.311 | 0.311 | 0.0 | 81.31 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 5.84 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 3.24 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.12 Other | | 0.03616 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 630808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630808 -330.36085 -330.36085 143.02863 153.09167 -53.171496 329.16572 -330.36085 0 630900 -330.36198 -330.36198 2.1919148 2.4556358 2.4447208 1.6753877 -330.36198 0 631000 -330.36199 -330.36199 -1.3358703 -1.1932645 -0.5870264 -2.2273198 -330.36199 0 631100 -330.36199 -330.36199 -0.32783557 -0.22403857 -0.4818461 -0.27762205 -330.36199 0 631200 -330.36199 -330.36199 -0.62162811 0.20116767 -1.4818582 -0.5841938 -330.36199 0 631300 -330.362 -330.362 -0.093038354 -0.18724442 -0.019787657 -0.072082985 -330.362 0 631400 -330.362 -330.362 -0.11271011 -0.22621702 -0.12581025 0.013896932 -330.362 0 631500 -330.362 -330.362 -0.015628782 0.0013851036 0.00085284869 -0.0491243 -330.362 0 631525 -330.362 -330.362 0.0088404567 -0.0047839574 0.020041907 0.011263421 -330.362 0 Loop time of 0.583866 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 = -330.360848936 -330.361995132 -330.361995132 Force two-norm initial, final = 0.472785 3.65396e-05 Force max component initial, final = 0.407649 2.48267e-05 Final line search alpha, max atom move = 1 2.48267e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47951 | 0.47951 | 0.47951 | 0.0 | 82.13 Neigh | 0.029177 | 0.029177 | 0.029177 | 0.0 | 5.00 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 3.17 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.05576 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631525 -330.31288 -330.31288 334.67362 175.99314 -1.3383081 829.36602 -330.31288 0 631600 -330.31794 -330.31794 -20.606618 -9.5140956 -26.811092 -25.494666 -330.31794 0 631700 -330.31798 -330.31798 -1.8320268 -2.4747974 -0.50261071 -2.5186721 -330.31798 0 631800 -330.31798 -330.31798 -0.36527083 -0.3864164 -0.73448551 0.025089416 -330.31798 0 631900 -330.31799 -330.31799 0.076162774 0.060212482 0.013188177 0.15508766 -330.31799 0 632000 -330.31799 -330.31799 0.020769482 -0.025049875 0.079464659 0.0078936618 -330.31799 0 632100 -330.31799 -330.31799 0.033960054 0.028000889 0.040875252 0.033004021 -330.31799 0 632134 -330.31799 -330.31799 0.034903012 -0.021322012 0.065901981 0.060129067 -330.31799 0 Loop time of 0.521379 on 1 procs for 609 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 = -330.312878212 -330.317985145 -330.317985145 Force two-norm initial, final = 1.09054 0.00011948 Force max component initial, final = 1.02723 8.16522e-05 Final line search alpha, max atom move = 1 8.16522e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 81.66 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 5.39 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 3.17 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.05025 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 632134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632134 -330.2466 -330.2466 411.85452 122.34094 31.331953 1081.8907 -330.2466 0 632200 -330.25455 -330.25455 -27.80816 5.9994157 -51.046486 -38.37741 -330.25455 0 632300 -330.25468 -330.25468 -1.4927149 -1.0209665 -3.4167694 -0.040408725 -330.25468 0 632400 -330.25468 -330.25468 0.91931888 1.5683817 0.94380708 0.24576783 -330.25468 0 632500 -330.25468 -330.25468 0.04531004 0.044836383 0.052996704 0.038097034 -330.25468 0 632600 -330.25468 -330.25468 0.03537851 0.062019767 0.037676866 0.0064388962 -330.25468 0 632602 -330.25468 -330.25468 0.067852701 -0.00059258566 0.094766999 0.10938369 -330.25468 0 Loop time of 0.398534 on 1 procs for 468 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246601 -330.254677361 -330.254677361 Force two-norm initial, final = 1.40235 0.000184026 Force max component initial, final = 1.34033 0.000135483 Final line search alpha, max atom move = 1 0.000135483 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32076 | 0.32076 | 0.32076 | 0.0 | 80.48 Neigh | 0.026413 | 0.026413 | 0.026413 | 0.0 | 6.63 Comm | 0.012945 | 0.012945 | 0.012945 | 0.0 | 3.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.12 Other | | 0.03786 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632602 -330.1701 -330.1701 425.20853 44.352327 42.708179 1188.5651 -330.1701 0 632700 -330.17949 -330.17949 -10.351862 0.47031941 -19.219946 -12.30596 -330.17949 0 632800 -330.17951 -330.17951 -0.89191744 -1.0242526 -1.4368466 -0.21465321 -330.17951 0 632900 -330.17951 -330.17951 0.16613877 0.18289635 0.14040246 0.1751175 -330.17951 0 633000 -330.17951 -330.17951 0.15513866 0.20340504 0.26303135 -0.0010204002 -330.17951 0 633100 -330.17951 -330.17951 0.083631466 -0.016280935 0.072571093 0.19460424 -330.17951 0 633200 -330.17951 -330.17951 0.087576894 0.086946684 -0.02816096 0.20394496 -330.17951 0 633300 -330.17951 -330.17951 0.062544767 0.084821414 0.12798004 -0.025167158 -330.17951 0 633400 -330.17951 -330.17951 0.020318735 0.029023963 0.0081546484 0.023777592 -330.17951 0 633438 -330.17951 -330.17951 0.002605244 0.0047205752 0.0060234233 -0.0029282663 -330.17951 0 Loop time of 0.689742 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.170099502 -330.179513026 -330.179513026 Force two-norm initial, final = 1.53291 1.17921e-05 Force max component initial, final = 1.47291 7.46658e-06 Final line search alpha, max atom move = 1 7.46658e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55956 | 0.55956 | 0.55956 | 0.0 | 81.13 Neigh | 0.043356 | 0.043356 | 0.043356 | 0.0 | 6.29 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 3.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.12 Other | | 0.06396 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633438 -330.08979 -330.08979 416.55304 -14.549896 50.688638 1213.5204 -330.08979 0 633500 -330.09915 -330.09915 -20.783545 -10.008088 -17.554078 -34.788469 -330.09915 0 633600 -330.09929 -330.09929 -22.504951 -16.528452 -28.707682 -22.27872 -330.09929 0 633700 -330.09929 -330.09929 1.2990172 0.024780853 -0.22299948 4.0952702 -330.09929 0 633800 -330.09929 -330.09929 0.10521767 -0.13247495 0.17356891 0.27455907 -330.09929 0 633900 -330.09929 -330.09929 0.0046970776 0.0032563371 0.0030174554 0.0078174404 -330.09929 0 634000 -330.09929 -330.09929 6.7462689e-06 3.4078802e-05 3.8864118e-05 -5.2704114e-05 -330.09929 0 634062 -330.09929 -330.09929 1.7801414e-06 7.7774233e-06 8.8802227e-06 -1.1317222e-05 -330.09929 0 Loop time of 0.546197 on 1 procs for 624 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.089793038 -330.099292805 -330.099292805 Force two-norm initial, final = 1.56348 2.4937e-08 Force max component initial, final = 1.50427 1.40254e-08 Final line search alpha, max atom move = 1 1.40254e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43132 | 0.43132 | 0.43132 | 0.0 | 78.97 Neigh | 0.045131 | 0.045131 | 0.045131 | 0.0 | 8.26 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.05096 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 113 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634062 -330.01104 -330.01104 397.22446 -46.462744 54.296032 1183.8401 -330.01104 0 634100 -330.01943 -330.01943 11.437891 -63.555591 81.540267 16.328997 -330.01943 0 634200 -330.01977 -330.01977 2.8334912 0.84607431 3.4420011 4.2123983 -330.01977 0 634300 -330.01978 -330.01978 0.24316223 0.14188314 0.32915516 0.25844839 -330.01978 0 634400 -330.01978 -330.01978 0.058914859 -0.076434949 0.15053511 0.10264441 -330.01978 0 634500 -330.01978 -330.01978 -0.0086865407 0.061939089 0.11114503 -0.19914374 -330.01978 0 634600 -330.01978 -330.01978 -0.00014932387 0.00073837659 0.00056543284 -0.001751781 -330.01978 0 634700 -330.01978 -330.01978 -2.6570135e-06 2.4674253e-05 -6.5857323e-06 -2.6059561e-05 -330.01978 0 634711 -330.01978 -330.01978 0.00044916899 0.00036975855 0.00038810658 0.00058964183 -330.01978 0 Loop time of 0.567713 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011042864 -330.019775769 -330.019775769 Force two-norm initial, final = 1.52515 9.89647e-07 Force max component initial, final = 1.46792 7.30978e-07 Final line search alpha, max atom move = 1 7.30978e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45567 | 0.45567 | 0.45567 | 0.0 | 80.26 Neigh | 0.039085 | 0.039085 | 0.039085 | 0.0 | 6.88 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 3.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.11 Other | | 0.05372 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634711 -329.98991 -329.98991 133.95498 45.195366 -39.804737 396.47431 -329.98991 0 634800 -329.99091 -329.99091 -2.3432563 -6.0258844 2.2662153 -3.2700998 -329.99091 0 634900 -329.99092 -329.99092 -0.2941462 0.23981612 -0.35256559 -0.76968914 -329.99092 0 635000 -329.99092 -329.99092 0.18894079 0.20715858 0.16995158 0.18971222 -329.99092 0 635100 -329.99092 -329.99092 -0.00060850464 -0.0076311197 -0.0092731645 0.01507877 -329.99092 0 635200 -329.99092 -329.99092 1.2606656e-06 1.4791361e-06 -4.5315338e-07 2.7560139e-06 -329.99092 0 635225 -329.99092 -329.99092 -1.5733216e-07 6.682893e-07 -1.5632901e-06 4.2300437e-07 -329.99092 0 Loop time of 0.436643 on 1 procs for 514 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 = -329.98991378 -329.990919559 -329.990919559 Force two-norm initial, final = 0.51438 2.62338e-09 Force max component initial, final = 0.491759 1.93935e-09 Final line search alpha, max atom move = 1 1.93935e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36407 | 0.36407 | 0.36407 | 0.0 | 83.38 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 3.42 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 3.04 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.13 Other | | 0.04372 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 635225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635225 -329.90787 -329.90787 383.22846 -42.479867 52.305116 1139.8601 -329.90787 0 635300 -329.91561 -329.91561 0.78282727 -6.803011 8.743686 0.40780672 -329.91561 0 635400 -329.91569 -329.91569 -0.22306569 -0.2531191 1.9039247 -2.3200027 -329.91569 0 635500 -329.91569 -329.91569 0.28402993 0.14132217 0.24293929 0.46782833 -329.91569 0 635600 -329.91569 -329.91569 -0.090771713 -0.060196283 -0.19911694 -0.013001916 -329.91569 0 635700 -329.91569 -329.91569 0.012963168 0.010634448 0.012609643 0.015645412 -329.91569 0 635800 -329.91569 -329.91569 0.00033236645 -0.00018442405 0.0011904588 -8.9354255e-06 -329.91569 0 635900 -329.91569 -329.91569 -2.9430085e-06 -5.9186449e-06 1.3468997e-05 -1.6379378e-05 -329.91569 0 636000 -329.91569 -329.91569 -3.1628902e-09 6.5235776e-08 -5.0690642e-08 -2.4033804e-08 -329.91569 0 636048 -329.91569 -329.91569 -3.1059979e-08 -1.9711054e-08 -4.406592e-08 -2.9402962e-08 -329.91569 0 Loop time of 0.700779 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 = -329.907871776 -329.915693018 -329.915693018 Force two-norm initial, final = 1.46677 7.1116e-11 Force max component initial, final = 1.41396 5.46775e-11 Final line search alpha, max atom move = 1 5.46775e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57754 | 0.57754 | 0.57754 | 0.0 | 82.41 Neigh | 0.032429 | 0.032429 | 0.032429 | 0.0 | 4.63 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.14 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.12 Other | | 0.06782 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636048 -329.84352 -329.84352 342.36843 -44.457502 50.345361 1021.2174 -329.84352 0 636100 -329.84952 -329.84952 -0.42056157 8.2045469 9.8159158 -19.282147 -329.84952 0 636200 -329.84962 -329.84962 1.2307644 1.2764832 1.1298702 1.2859398 -329.84962 0 636300 -329.84962 -329.84962 -1.0618561 -1.7364022 -1.4869576 0.037791512 -329.84962 0 636400 -329.84962 -329.84962 -0.16738266 -0.35573207 -0.30832222 0.16190632 -329.84962 0 636500 -329.84963 -329.84963 0.23454013 0.27389811 0.14186807 0.28785421 -329.84963 0 636590 -329.84963 -329.84963 -0.019197384 -0.018380283 -0.02110651 -0.018105359 -329.84963 0 Loop time of 0.459301 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 = -329.843522629 -329.849625077 -329.849625077 Force two-norm initial, final = 1.31348 4.33512e-05 Force max component initial, final = 1.26718 2.61967e-05 Final line search alpha, max atom move = 1 2.61967e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36869 | 0.36869 | 0.36869 | 0.0 | 80.27 Neigh | 0.033274 | 0.033274 | 0.033274 | 0.0 | 7.24 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 3.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.04193 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636590 -329.78931 -329.78931 281.53852 -58.714902 35.710054 867.62042 -329.78931 0 636600 -329.79298 -329.79298 371.27729 331.50032 418.68725 363.6443 -329.79298 0 636700 -329.79366 -329.79366 -0.27018591 -0.12557001 -0.8784515 0.1934638 -329.79366 0 636800 -329.79367 -329.79367 -0.15885443 -0.35004801 0.73014269 -0.85665796 -329.79367 0 636900 -329.79367 -329.79367 -0.087281428 -0.14104041 -0.0073035455 -0.11350033 -329.79367 0 637000 -329.79367 -329.79367 0.0018063475 0.0012889775 0.015343411 -0.011213346 -329.79367 0 637079 -329.79367 -329.79367 0.00012367648 -0.00015579849 0.00043687274 8.9955192e-05 -329.79367 0 Loop time of 0.427178 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789313545 -329.793671704 -329.793671704 Force two-norm initial, final = 1.11658 9.13486e-07 Force max component initial, final = 1.07689 5.42366e-07 Final line search alpha, max atom move = 1 5.42366e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34814 | 0.34814 | 0.34814 | 0.0 | 81.50 Neigh | 0.024168 | 0.024168 | 0.024168 | 0.0 | 5.66 Comm | 0.013677 | 0.013677 | 0.013677 | 0.0 | 3.20 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.04059 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 637079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637079 -329.74498 -329.74498 222.7816 -61.300909 25.433628 704.21208 -329.74498 0 637100 -329.74762 -329.74762 8.8947761 8.1264929 18.205689 0.35214605 -329.74762 0 637200 -329.7478 -329.7478 3.0858046 5.7301744 0.76217958 2.7650599 -329.7478 0 637300 -329.7478 -329.7478 -0.83991772 -0.32814838 0.029472166 -2.221077 -329.7478 0 637400 -329.7478 -329.7478 -0.46852981 -0.54151275 -1.078019 0.21394232 -329.7478 0 637500 -329.7478 -329.7478 0.051571431 -0.25534779 -0.026974909 0.437037 -329.7478 0 637600 -329.7478 -329.7478 0.00045845263 -0.0013484152 -0.0014959673 0.0042197404 -329.7478 0 637700 -329.7478 -329.7478 0.00012593076 -0.00071436424 0.00020689412 0.00088526241 -329.7478 0 637800 -329.7478 -329.7478 -4.3005181e-06 9.0083123e-05 -0.00019539913 9.2414454e-05 -329.7478 0 637818 -329.7478 -329.7478 -0.0001159605 -0.00012625313 -0.00011348493 -0.00010814344 -329.7478 0 Loop time of 0.611619 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744979491 -329.747804368 -329.747804368 Force two-norm initial, final = 0.907031 2.50098e-07 Force max component initial, final = 0.874278 1.56789e-07 Final line search alpha, max atom move = 1 1.56789e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50898 | 0.50898 | 0.50898 | 0.0 | 83.22 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 4.03 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 3.06 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.05839 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 637818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637818 -329.71032 -329.71032 169.19377 -44.775078 17.169167 535.18721 -329.71032 0 637900 -329.71196 -329.71196 -2.1528734 2.6028742 -4.2873473 -4.7741471 -329.71196 0 638000 -329.71197 -329.71197 -2.2440626 -1.4803964 -3.425825 -1.8259662 -329.71197 0 638100 -329.71197 -329.71197 -0.34174086 -0.15693189 -0.21671293 -0.65157775 -329.71197 0 638200 -329.71197 -329.71197 -0.25232913 0.072219446 -0.38199897 -0.44720786 -329.71197 0 638300 -329.71197 -329.71197 -0.089537436 -0.26457349 -0.063179758 0.059140936 -329.71197 0 638400 -329.71197 -329.71197 -0.0027008039 -0.0034264251 0.00036242269 -0.0050384094 -329.71197 0 638500 -329.71197 -329.71197 0.00040995449 2.0634293e-05 0.0016454198 -0.00043619056 -329.71197 0 638600 -329.71197 -329.71197 2.0683936e-08 5.9290042e-08 1.1031258e-08 -8.2694912e-09 -329.71197 0 638700 -329.71197 -329.71197 1.3557786e-08 1.5158369e-08 1.8001881e-08 7.5131086e-09 -329.71197 0 638710 -329.71197 -329.71197 -3.7131793e-08 -4.9561363e-08 -5.1458497e-08 -1.0375518e-08 -329.71197 0 Loop time of 0.728555 on 1 procs for 892 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 = -329.710322938 -329.711973828 -329.711973828 Force two-norm initial, final = 0.688968 9.04703e-11 Force max component initial, final = 0.664557 6.39065e-11 Final line search alpha, max atom move = 1 6.39065e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6078 | 0.6078 | 0.6078 | 0.0 | 83.43 Neigh | 0.027502 | 0.027502 | 0.027502 | 0.0 | 3.77 Comm | 0.022697 | 0.022697 | 0.022697 | 0.0 | 3.12 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.12 Other | | 0.06949 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638710 -329.68575 -329.68575 123.17388 -12.864522 10.201125 372.18505 -329.68575 0 638800 -329.68655 -329.68655 1.6403698 -5.9607636 5.607675 5.2741981 -329.68655 0 638900 -329.68656 -329.68656 -0.58997548 -2.008736 0.84164398 -0.60283443 -329.68656 0 639000 -329.68656 -329.68656 -0.22800478 -0.38354426 -0.053735886 -0.24673421 -329.68656 0 639100 -329.68656 -329.68656 -0.33627438 -0.63013128 -0.36708843 -0.011603419 -329.68656 0 639200 -329.68656 -329.68656 -0.0091003065 -0.13920579 -0.036421575 0.14832644 -329.68656 0 639300 -329.68656 -329.68656 0.0019759493 0.001113428 -0.00021565426 0.0050300742 -329.68656 0 639400 -329.68656 -329.68656 -7.7401912e-05 -0.00061565412 -0.00020488092 0.0005883293 -329.68656 0 639500 -329.68656 -329.68656 -6.2963445e-08 1.0608793e-08 -2.4339078e-08 -1.7516005e-07 -329.68656 0 639600 -329.68656 -329.68656 -8.316395e-10 -2.0469945e-09 4.4761816e-10 -8.9554218e-10 -329.68656 0 639624 -329.68656 -329.68656 -6.385816e-09 8.1397718e-09 -9.9971044e-09 -1.7300116e-08 -329.68656 0 Loop time of 0.742021 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.685745134 -329.686559001 -329.686559001 Force two-norm initial, final = 0.477964 2.78157e-11 Force max component initial, final = 0.462219 2.14844e-11 Final line search alpha, max atom move = 1 2.14844e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62716 | 0.62716 | 0.62716 | 0.0 | 84.52 Neigh | 0.018377 | 0.018377 | 0.018377 | 0.0 | 2.48 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.04 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.12 Other | | 0.07279 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 639624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639624 -329.67199 -329.67199 73.964779 10.755828 4.732972 206.40554 -329.67199 0 639700 -329.67225 -329.67225 -14.438456 -30.129065 -2.0427129 -11.143591 -329.67225 0 639800 -329.67226 -329.67226 0.27952544 -0.036428654 0.55941516 0.31558982 -329.67226 0 639900 -329.67226 -329.67226 0.13730682 0.041035887 0.13903754 0.23184702 -329.67226 0 640000 -329.67226 -329.67226 -0.088977428 -0.13209506 -0.07280665 -0.062030574 -329.67226 0 640100 -329.67226 -329.67226 -0.0027947798 -0.0075639089 -0.02417281 0.02335238 -329.67226 0 640200 -329.67226 -329.67226 0.00050367148 -0.0013897217 0.0017245964 0.0011761397 -329.67226 0 640282 -329.67226 -329.67226 4.3204302e-05 0.00064789109 0.00013265759 -0.00065093577 -329.67226 0 Loop time of 0.548099 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671990501 -329.672255549 -329.672255549 Force two-norm initial, final = 0.26564 1.15493e-06 Force max component initial, final = 0.256365 8.08486e-07 Final line search alpha, max atom move = 1 8.08486e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46393 | 0.46393 | 0.46393 | 0.0 | 84.64 Neigh | 0.013746 | 0.013746 | 0.013746 | 0.0 | 2.51 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.12 Other | | 0.05305 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 640282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640282 -329.66956 -329.66956 13.767367 5.028318 0.44361419 35.830169 -329.66956 0 640300 -329.66958 -329.66958 -4.3941793 -7.384518 -1.24027 -4.5577499 -329.66958 0 640400 -329.66958 -329.66958 0.16359532 0.20572511 0.12161943 0.16344141 -329.66958 0 640500 -329.66958 -329.66958 0.24321433 0.058765855 0.15428886 0.51658827 -329.66958 0 640600 -329.66958 -329.66958 0.16534591 0.23955711 0.2240232 0.03245742 -329.66958 0 640700 -329.66958 -329.66958 0.14977555 0.10414651 0.092275633 0.25290452 -329.66958 0 640800 -329.66958 -329.66958 -0.0020056345 -0.0015895009 0.014476272 -0.018903675 -329.66958 0 640900 -329.66958 -329.66958 4.4639804e-05 8.4036236e-05 0.00010687691 -5.6993735e-05 -329.66958 0 641000 -329.66958 -329.66958 -0.00011947503 -0.00016904038 -9.8873062e-05 -9.0511634e-05 -329.66958 0 641100 -329.66958 -329.66958 -1.0382265e-07 -2.7693764e-08 -2.2222095e-07 -6.1553241e-08 -329.66958 0 641200 -329.66958 -329.66958 -2.7820138e-09 -3.0348187e-09 -4.0322369e-09 -1.2789856e-09 -329.66958 0 641201 -329.66958 -329.66958 3.6063888e-10 5.1045062e-09 -4.6128706e-10 -3.5613025e-09 -329.66958 0 Loop time of 0.730785 on 1 procs for 919 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 = -329.669562189 -329.669583855 -329.669583855 Force two-norm initial, final = 0.0489536 8.19252e-12 Force max component initial, final = 0.0445057 6.34051e-12 Final line search alpha, max atom move = 1 6.34051e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63101 | 0.63101 | 0.63101 | 0.0 | 86.35 Neigh | 0.0050871 | 0.0050871 | 0.0050871 | 0.0 | 0.70 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 2.94 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.13 Other | | 0.07211 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 641201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641201 -329.6785 -329.6785 -49.762071 -10.518816 -3.7667312 -135.00067 -329.6785 0 641300 -329.67862 -329.67862 -1.024276 0.38691019 -1.312685 -2.1470531 -329.67862 0 641400 -329.67862 -329.67862 -0.60261985 -0.13193602 -0.57386922 -1.1020543 -329.67862 0 641500 -329.67862 -329.67862 -0.043982353 0.022092333 -0.14653521 -0.0075041815 -329.67862 0 641555 -329.67862 -329.67862 -0.0019271083 -0.0017988942 -0.0019814005 -0.0020010303 -329.67862 0 Loop time of 0.291058 on 1 procs for 354 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 = -329.678503618 -329.678623846 -329.678623846 Force two-norm initial, final = 0.174443 5.79917e-06 Force max component initial, final = 0.167691 2.48558e-06 Final line search alpha, max atom move = 1 2.48558e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24221 | 0.24221 | 0.24221 | 0.0 | 83.22 Neigh | 0.012 | 0.012 | 0.012 | 0.0 | 4.12 Comm | 0.0089386 | 0.0089386 | 0.0089386 | 0.0 | 3.07 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.14 Other | | 0.02744 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 641555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641555 -329.69847 -329.69847 -99.88556 -0.49612138 -7.2401583 -291.9204 -329.69847 0 641600 -329.69898 -329.69898 3.8409001 -7.1055672 13.598956 5.0293113 -329.69898 0 641700 -329.699 -329.699 -0.15942797 1.0211954 -0.092428642 -1.4070507 -329.699 0 641800 -329.699 -329.699 0.86357931 1.498724 0.20700478 0.88500919 -329.699 0 641900 -329.699 -329.699 -0.011502615 -0.033599252 0.013769966 -0.014678558 -329.699 0 641997 -329.699 -329.699 0.012448033 0.023995488 0.0090383235 0.0043102872 -329.699 0 Loop time of 0.371351 on 1 procs for 442 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 = -329.69846862 -329.698998127 -329.698998127 Force two-norm initial, final = 0.374966 3.27957e-05 Force max component initial, final = 0.362591 2.98015e-05 Final line search alpha, max atom move = 1 2.98015e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30805 | 0.30805 | 0.30805 | 0.0 | 82.95 Neigh | 0.015915 | 0.015915 | 0.015915 | 0.0 | 4.29 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 3.10 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.12 Other | | 0.03535 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 641997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641997 -329.72882 -329.72882 -137.64328 30.356849 -10.401421 -432.88527 -329.72882 0 642000 -329.72898 -329.72898 108.16172 8.991654 43.44869 272.04483 -329.72898 0 642100 -329.73 -329.73 0.28414379 -6.8345549 19.511599 -11.824612 -329.73 0 642200 -329.73001 -329.73001 -0.14312498 -0.1846007 -0.091344118 -0.15343012 -329.73001 0 642300 -329.73001 -329.73001 -0.16325228 -0.31404477 -0.24831721 0.072605154 -329.73001 0 642400 -329.73001 -329.73001 -0.050722091 0.11613562 -0.1227285 -0.1455734 -329.73001 0 642500 -329.73001 -329.73001 -0.017454275 -0.07090362 -0.0084284458 0.026969239 -329.73001 0 642600 -329.73001 -329.73001 -0.00067115483 0.00076571519 -0.00085098599 -0.0019281937 -329.73001 0 642671 -329.73001 -329.73001 0.0004169848 0.00034750721 0.00056499973 0.00033844747 -329.73001 0 Loop time of 0.585502 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72882059 -329.73001109 -329.73001109 Force two-norm initial, final = 0.557109 1.24839e-06 Force max component initial, final = 0.537632 7.01625e-07 Final line search alpha, max atom move = 1 7.01625e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48187 | 0.48187 | 0.48187 | 0.0 | 82.30 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 4.98 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.10 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.11 Other | | 0.05546 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642671 -329.76904 -329.76904 -179.83682 50.751068 -17.045246 -573.21627 -329.76904 0 642700 -329.77107 -329.77107 -23.144368 16.715432 -9.1568237 -76.991711 -329.77107 0 642800 -329.77116 -329.77116 0.66058823 1.8257701 0.16241178 -0.0064171894 -329.77116 0 642900 -329.77116 -329.77116 0.28027973 0.59399604 0.0418602 0.20498295 -329.77116 0 643000 -329.77116 -329.77116 0.23431577 0.37530095 -0.13073063 0.45837698 -329.77116 0 643100 -329.77116 -329.77116 0.23418596 0.45738905 -0.14369525 0.38886409 -329.77116 0 643200 -329.77116 -329.77116 -0.00082073401 0.002044076 -0.0027007858 -0.0018054922 -329.77116 0 643300 -329.77116 -329.77116 -5.4959543e-06 7.10816e-05 -6.9549244e-05 -1.8020219e-05 -329.77116 0 643395 -329.77116 -329.77116 -3.1000568e-08 -1.0686797e-06 1.2607661e-06 -2.8508803e-07 -329.77116 0 Loop time of 0.645234 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.769040433 -329.771162729 -329.771162729 Force two-norm initial, final = 0.738467 1.90255e-08 Force max component initial, final = 0.71183 5.43915e-09 Final line search alpha, max atom move = 1 5.43915e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52823 | 0.52823 | 0.52823 | 0.0 | 81.87 Neigh | 0.034132 | 0.034132 | 0.034132 | 0.0 | 5.29 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 3.15 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.06164 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 643395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643395 -329.81917 -329.81917 -230.52418 49.196196 -26.184808 -714.58394 -329.81917 0 643400 -329.82159 -329.82159 -77.147875 -496.77565 14.26121 251.07082 -329.82159 0 643500 -329.82254 -329.82254 -20.947195 -36.547146 -12.149361 -14.14508 -329.82254 0 643600 -329.82255 -329.82255 -0.30574363 -0.12196658 -0.46768049 -0.32758384 -329.82255 0 643700 -329.82255 -329.82255 -0.10416544 -0.1385054 0.08022764 -0.25421855 -329.82255 0 643800 -329.82255 -329.82255 1.2320821 1.4000592 0.85951485 1.4366721 -329.82255 0 643892 -329.82255 -329.82255 2.3150132e-05 0.0094003733 0.0019807357 -0.011311659 -329.82255 0 Loop time of 0.431811 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.819171631 -329.822550987 -329.822550987 Force two-norm initial, final = 0.919091 1.93744e-05 Force max component initial, final = 0.88724 1.40463e-05 Final line search alpha, max atom move = 1 1.40463e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34773 | 0.34773 | 0.34773 | 0.0 | 80.53 Neigh | 0.029661 | 0.029661 | 0.029661 | 0.0 | 6.87 Comm | 0.013878 | 0.013878 | 0.013878 | 0.0 | 3.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.11 Other | | 0.03995 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643892 -329.87976 -329.87976 -283.73176 34.920407 -36.17169 -849.94401 -329.87976 0 643900 -329.88358 -329.88358 10.004619 46.507665 -9.3910598 -7.1027494 -329.88358 0 644000 -329.88468 -329.88468 -0.34562259 -0.46222134 1.5234237 -2.0980701 -329.88468 0 644100 -329.8847 -329.8847 -0.035168816 -1.6800807 0.22438705 1.3501872 -329.8847 0 644200 -329.8847 -329.8847 0.1157555 0.24109861 0.34155115 -0.23538325 -329.8847 0 644300 -329.8847 -329.8847 -0.71091547 -0.93158699 -0.45521409 -0.74594534 -329.8847 0 644400 -329.8847 -329.8847 -0.013839187 -0.045152289 0.029903215 -0.026268485 -329.8847 0 644500 -329.8847 -329.8847 0.051381401 0.18440817 -0.0062472949 -0.02401667 -329.8847 0 644600 -329.8847 -329.8847 -0.0092125865 0.0016271125 -0.0050792258 -0.024185646 -329.8847 0 644642 -329.8847 -329.8847 -0.0012662541 -0.0021760423 -0.0021106862 0.00048796631 -329.8847 0 Loop time of 0.67538 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879759855 -329.884698724 -329.884698724 Force two-norm initial, final = 1.09169 5.56251e-06 Force max component initial, final = 1.05508 2.70016e-06 Final line search alpha, max atom move = 1 2.70016e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5447 | 0.5447 | 0.5447 | 0.0 | 80.65 Neigh | 0.045144 | 0.045144 | 0.045144 | 0.0 | 6.68 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 3.17 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.06316 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644642 -329.9511 -329.9511 -327.93007 24.267475 -44.055281 -964.00239 -329.9511 0 644700 -329.95752 -329.95752 -58.437384 -4.2667042 -86.457816 -84.587632 -329.95752 0 644800 -329.95764 -329.95764 0.059485207 -0.0053973771 0.11215804 0.071694955 -329.95764 0 644900 -329.95764 -329.95764 -2.0280605 -2.0719788 -3.87591 -0.13629274 -329.95764 0 645000 -329.95764 -329.95764 -0.45615237 -0.41126232 -0.49446518 -0.46272961 -329.95764 0 645100 -329.95764 -329.95764 0.45038581 0.97275319 0.18874742 0.1896568 -329.95764 0 645200 -329.95764 -329.95764 0.057158899 -0.015985203 0.16752311 0.019938795 -329.95764 0 645300 -329.95764 -329.95764 0.011625641 0.01395546 -0.003851803 0.024773265 -329.95764 0 645301 -329.95764 -329.95764 -0.011092315 -0.012273682 -0.011392095 -0.0096111674 -329.95764 0 Loop time of 0.536691 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951097249 -329.957642163 -329.957642163 Force two-norm initial, final = 1.23803 3.36901e-05 Force max component initial, final = 1.19634 1.52247e-05 Final line search alpha, max atom move = 1 1.52247e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43986 | 0.43986 | 0.43986 | 0.0 | 81.96 Neigh | 0.030191 | 0.030191 | 0.030191 | 0.0 | 5.63 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 3.14 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.04902 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645301 -330.03179 -330.03179 -354.42449 22.278265 -47.896097 -1037.6556 -330.03179 0 645400 -330.03968 -330.03968 -0.19554436 -0.27865315 -6.4532898 6.1453099 -330.03968 0 645500 -330.0397 -330.0397 -1.5581838 -0.58750685 -1.0312386 -3.0558059 -330.0397 0 645600 -330.0397 -330.0397 -1.5853257 -2.9637537 -2.7029133 0.91068997 -330.0397 0 645700 -330.0397 -330.0397 0.44664772 1.163576 0.21045044 -0.034083272 -330.0397 0 645800 -330.0397 -330.0397 -0.0064640868 0.055890671 -0.18817677 0.11289384 -330.0397 0 645900 -330.0397 -330.0397 0.044866289 0.019225813 -0.036933574 0.15230663 -330.0397 0 646000 -330.0397 -330.0397 0.057439833 0.091715254 0.039860172 0.040744075 -330.0397 0 646100 -330.0397 -330.0397 -0.0064130113 -0.0033939092 -0.0082938739 -0.0075512508 -330.0397 0 646200 -330.0397 -330.0397 1.1764944e-07 6.253089e-07 -8.6770448e-06 8.4046842e-06 -330.0397 0 646300 -330.0397 -330.0397 8.6240892e-07 1.029967e-06 1.0641518e-06 4.9310801e-07 -330.0397 0 646350 -330.0397 -330.0397 2.4222649e-08 1.0273265e-07 -2.4898722e-07 2.1892251e-07 -330.0397 0 Loop time of 0.914788 on 1 procs for 1049 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031792862 -330.03969766 -330.03969766 Force two-norm initial, final = 1.33366 4.32291e-10 Force max component initial, final = 1.28736 3.08809e-10 Final line search alpha, max atom move = 1 3.08809e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76656 | 0.76656 | 0.76656 | 0.0 | 83.80 Neigh | 0.030706 | 0.030706 | 0.030706 | 0.0 | 3.36 Comm | 0.02786 | 0.02786 | 0.02786 | 0.0 | 3.05 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.12 Other | | 0.08835 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646350 -330.11831 -330.11831 -362.00645 18.379307 -42.939687 -1061.459 -330.11831 0 646400 -330.12683 -330.12683 18.101889 32.815794 -53.453824 74.943697 -330.12683 0 646500 -330.12704 -330.12704 -0.066813544 0.0020545977 -0.20251531 2.0075826e-05 -330.12704 0 646600 -330.12704 -330.12704 -0.40894073 -0.073840046 -0.37946057 -0.77352157 -330.12704 0 646700 -330.12704 -330.12704 -0.15520369 -0.11917429 -0.43113984 0.084703061 -330.12704 0 646800 -330.12704 -330.12704 0.00028905249 0.00061360768 -0.0016884635 0.0019420133 -330.12704 0 646859 -330.12704 -330.12704 -1.264298e-05 1.4389167e-05 -3.9982044e-05 -1.2336063e-05 -330.12704 0 Loop time of 0.458111 on 1 procs for 509 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 = -330.118312706 -330.127039426 -330.127039426 Force two-norm initial, final = 1.36621 3.29978e-07 Force max component initial, final = 1.31646 9.14017e-08 Final line search alpha, max atom move = 1 9.14017e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37163 | 0.37163 | 0.37163 | 0.0 | 81.12 Neigh | 0.028171 | 0.028171 | 0.028171 | 0.0 | 6.15 Comm | 0.014526 | 0.014526 | 0.014526 | 0.0 | 3.17 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.04316 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 646859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646859 -330.20525 -330.20525 -362.50311 -11.636249 -39.675678 -1036.1974 -330.20525 0 646900 -330.21391 -330.21391 -6.2823459 -17.958586 21.609828 -22.49828 -330.21391 0 647000 -330.21418 -330.21418 6.5334616 7.8058586 7.4725963 4.3219299 -330.21418 0 647100 -330.21421 -330.21421 -0.80014174 -0.81317501 -0.041949101 -1.5453011 -330.21421 0 647200 -330.21421 -330.21421 -0.91219169 -1.5845399 -1.2650005 0.11296531 -330.21421 0 647300 -330.21421 -330.21421 0.23536799 0.54223849 0.087689473 0.076175995 -330.21421 0 647400 -330.21421 -330.21421 0.052590527 0.013491297 0.068666953 0.075613329 -330.21421 0 647475 -330.21421 -330.21421 -0.025594697 -0.031255047 -0.0053543015 -0.040174742 -330.21421 0 Loop time of 0.536423 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.205248113 -330.214209923 -330.214209923 Force two-norm initial, final = 1.33579 9.15045e-05 Force max component initial, final = 1.28474 4.98227e-05 Final line search alpha, max atom move = 1 4.98227e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43017 | 0.43017 | 0.43017 | 0.0 | 80.19 Neigh | 0.039866 | 0.039866 | 0.039866 | 0.0 | 7.43 Comm | 0.017129 | 0.017129 | 0.017129 | 0.0 | 3.19 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.04851 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647475 -330.28641 -330.28641 -344.98297 -56.540516 -27.897532 -950.51086 -330.28641 0 647500 -330.29397 -330.29397 -111.03064 -37.989703 -181.43195 -113.67027 -330.29397 0 647600 -330.29459 -330.29459 6.2158743 14.411754 2.7434726 1.4923964 -330.29459 0 647700 -330.2946 -330.2946 -2.3108104 -1.2599237 -2.1669154 -3.505592 -330.2946 0 647800 -330.2946 -330.2946 0.019758758 0.31382207 -0.35716997 0.10262418 -330.2946 0 647900 -330.2946 -330.2946 -0.074776704 -0.19364827 -0.092504883 0.061823039 -330.2946 0 648000 -330.2946 -330.2946 -0.034667379 0.068827795 -0.12167573 -0.051154205 -330.2946 0 648014 -330.2946 -330.2946 -0.0073905055 -0.0044767743 -0.0088350007 -0.0088597416 -330.2946 0 Loop time of 0.458596 on 1 procs for 539 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 = -330.286412907 -330.294596708 -330.294596708 Force two-norm initial, final = 1.22906 2.35254e-05 Force max component initial, final = 1.17814 1.09841e-05 Final line search alpha, max atom move = 1 1.09841e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37397 | 0.37397 | 0.37397 | 0.0 | 81.55 Neigh | 0.027035 | 0.027035 | 0.027035 | 0.0 | 5.90 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 3.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.11 Other | | 0.04246 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 648014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648014 -330.35438 -330.35438 -296.05195 -100.57683 -4.664147 -782.91487 -330.35438 0 648100 -330.36053 -330.36053 -24.33921 -48.007128 -3.8409576 -21.169546 -330.36053 0 648200 -330.3606 -330.3606 -2.926555 -4.8490642 -5.0939625 1.1633617 -330.3606 0 648300 -330.3606 -330.3606 1.0837669 1.4119843 0.59949463 1.2398217 -330.3606 0 648400 -330.36061 -330.36061 -0.011333094 0.43676726 -0.34471631 -0.12605024 -330.36061 0 648500 -330.36061 -330.36061 -0.22746196 -0.20812532 -0.037732136 -0.43652844 -330.36061 0 648600 -330.36061 -330.36061 -0.02170836 -0.024074354 -0.032277112 -0.0087736124 -330.36061 0 648700 -330.36061 -330.36061 -0.00055136901 -0.001073012 -0.00044932894 -0.00013176611 -330.36061 0 648800 -330.36061 -330.36061 -2.5760472e-06 -3.112792e-06 -1.7695907e-06 -2.8457588e-06 -330.36061 0 648900 -330.36061 -330.36061 -4.2286323e-08 -3.8275407e-08 -4.2790644e-08 -4.5792919e-08 -330.36061 0 648921 -330.36061 -330.36061 2.1485678e-11 -4.5062931e-10 -3.2614251e-09 3.7765115e-09 -330.36061 0 Loop time of 0.762733 on 1 procs for 907 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354382235 -330.360605292 -330.360605292 Force two-norm initial, final = 1.01959 1.29917e-11 Force max component initial, final = 0.970124 4.68055e-12 Final line search alpha, max atom move = 1 4.68055e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62047 | 0.62047 | 0.62047 | 0.0 | 81.35 Neigh | 0.047151 | 0.047151 | 0.047151 | 0.0 | 6.18 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 3.16 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.06998 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648921 -330.40161 -330.40161 -196.09884 -119.56772 33.40509 -502.1339 -330.40161 0 649000 -330.40455 -330.40455 15.091284 -10.684516 62.275007 -6.3166372 -330.40455 0 649100 -330.40462 -330.40462 -2.4486759 -2.5668478 -2.5031142 -2.2760656 -330.40462 0 649200 -330.40462 -330.40462 -0.14778828 -0.098717952 -0.27506693 -0.069579953 -330.40462 0 649300 -330.40462 -330.40462 0.15042006 0.38470795 -0.6651055 0.73165774 -330.40462 0 649400 -330.40462 -330.40462 0.084803445 0.086064154 0.1036099 0.064736286 -330.40462 0 649500 -330.40462 -330.40462 0.031689088 0.040754401 0.019861947 0.034450918 -330.40462 0 649600 -330.40462 -330.40462 0.01208159 0.036887408 -0.024659357 0.02401672 -330.40462 0 649700 -330.40462 -330.40462 0.0023613438 0.0021664034 0.0016918975 0.0032257305 -330.40462 0 649777 -330.40462 -330.40462 -2.5091573e-05 -3.6111678e-05 -2.4943696e-05 -1.4219347e-05 -330.40462 0 Loop time of 0.73052 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401605525 -330.404618394 -330.404618394 Force two-norm initial, final = 0.668617 1.27334e-07 Force max component initial, final = 0.622043 4.47249e-08 Final line search alpha, max atom move = 1 4.47249e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60463 | 0.60463 | 0.60463 | 0.0 | 82.77 Neigh | 0.032229 | 0.032229 | 0.032229 | 0.0 | 4.41 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 3.10 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.12 Other | | 0.07002 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 649777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649777 -330.42248 -330.42248 -45.966986 -104.87992 87.622926 -120.64397 -330.42248 0 649800 -330.42281 -330.42281 11.630998 3.037722 30.304301 1.5509696 -330.42281 0 649900 -330.42285 -330.42285 -3.5830263 -8.7436433 -0.12272769 -1.882708 -330.42285 0 650000 -330.42285 -330.42285 -2.303904 -4.0619199 1.6719629 -4.5217548 -330.42285 0 650100 -330.42286 -330.42286 -1.8122086 -1.0928844 -4.6123957 0.26865444 -330.42286 0 650200 -330.42286 -330.42286 -0.079651514 -1.9781171 0.052703135 1.6864595 -330.42286 0 650300 -330.42286 -330.42286 0.28318208 -0.049789013 0.53397139 0.36536385 -330.42286 0 650400 -330.42286 -330.42286 0.076811478 0.11163313 0.0020995437 0.11670176 -330.42286 0 650500 -330.42286 -330.42286 -0.0022436773 0.011019204 -0.047319787 0.029569552 -330.42286 0 650600 -330.42286 -330.42286 -0.011513249 -0.0070978888 -0.01959495 -0.0078469093 -330.42286 0 650700 -330.42286 -330.42286 -4.2874914e-05 -3.5647641e-05 -5.6918489e-05 -3.6058611e-05 -330.42286 0 650800 -330.42286 -330.42286 -1.8333194e-06 -1.7903777e-06 1.4870349e-06 -5.1966153e-06 -330.42286 0 650900 -330.42286 -330.42286 1.8919674e-07 2.3010258e-07 2.1344499e-07 1.2404263e-07 -330.42286 0 650990 -330.42286 -330.42286 -7.9010449e-10 -2.1396407e-09 -1.7860218e-09 1.555349e-09 -330.42286 0 Loop time of 0.989115 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422480137 -330.422858844 -330.422858844 Force two-norm initial, final = 0.235304 4.55222e-12 Force max component initial, final = 0.149425 2.65021e-12 Final line search alpha, max atom move = 1 2.65021e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82894 | 0.82894 | 0.82894 | 0.0 | 83.81 Neigh | 0.034855 | 0.034855 | 0.034855 | 0.0 | 3.52 Comm | 0.030182 | 0.030182 | 0.030182 | 0.0 | 3.05 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.12 Other | | 0.09375 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 92 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 : 650990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650990 -330.41513 -330.41513 120.21049 -94.702529 156.13937 299.19461 -330.41513 0 651000 -330.41585 -330.41585 83.970253 9.2586625 64.721871 177.93022 -330.41585 0 651100 -330.41597 -330.41597 0.56762739 4.8498623 -2.5354738 -0.61150632 -330.41597 0 651200 -330.41597 -330.41597 -0.031827548 -0.056453719 -0.48789139 0.44886246 -330.41597 0 651300 -330.41597 -330.41597 0.090693973 0.0086245746 1.1934689 -0.93001156 -330.41597 0 651400 -330.41597 -330.41597 -0.00067804629 0.0067560882 0.0051902003 -0.013980427 -330.41597 0 651500 -330.41597 -330.41597 -0.0046127383 -0.0029624152 0.0028906218 -0.013766422 -330.41597 0 651582 -330.41597 -330.41597 -0.00021097068 -0.00031121927 -0.00012643958 -0.0001952532 -330.41597 0 Loop time of 0.510778 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 = -330.415128614 -330.415971716 -330.415971716 Force two-norm initial, final = 0.448606 4.84417e-07 Force max component initial, final = 0.370552 3.85567e-07 Final line search alpha, max atom move = 1 3.85567e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4268 | 0.4268 | 0.4268 | 0.0 | 83.56 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 3.63 Comm | 0.015587 | 0.015587 | 0.015587 | 0.0 | 3.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Other | | 0.0491 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 651582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651582 -330.38528 -330.38528 209.97255 -117.54471 193.38109 554.08128 -330.38528 0 651600 -330.38756 -330.38756 47.232363 75.807287 18.995096 46.894704 -330.38756 0 651700 -330.38775 -330.38775 -0.41219061 -1.1779387 0.81568983 -0.87432299 -330.38775 0 651800 -330.38775 -330.38775 -0.50385198 -0.65331135 -0.63610513 -0.22213946 -330.38775 0 651900 -330.38775 -330.38775 0.10926207 0.008914882 0.095242885 0.22362845 -330.38775 0 652000 -330.38775 -330.38775 -0.0028762557 -0.0056297749 -0.010417651 0.0074186585 -330.38775 0 652100 -330.38775 -330.38775 -0.00048100989 -0.0010635978 -0.00050306994 0.00012363803 -330.38775 0 652200 -330.38775 -330.38775 -0.0025152299 -0.00077613954 -0.002228572 -0.0045409781 -330.38775 0 652300 -330.38775 -330.38775 3.8328158e-06 -0.00025979616 0.00024077137 3.0523236e-05 -330.38775 0 652339 -330.38775 -330.38775 5.2433481e-06 4.3287467e-06 6.2889608e-06 5.1123367e-06 -330.38775 0 Loop time of 0.637121 on 1 procs for 757 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 = -330.385277783 -330.38775275 -330.38775275 Force two-norm initial, final = 0.768785 5.53247e-08 Force max component initial, final = 0.686291 1.20828e-08 Final line search alpha, max atom move = 1 1.20828e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52935 | 0.52935 | 0.52935 | 0.0 | 83.09 Neigh | 0.026113 | 0.026113 | 0.026113 | 0.0 | 4.10 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 3.08 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.06113 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652339 -330.34155 -330.34155 245.43141 -139.96065 202.34975 673.90512 -330.34155 0 652400 -330.34495 -330.34495 26.474475 51.105726 43.792635 -15.474936 -330.34495 0 652500 -330.345 -330.345 -1.0220644 -0.46147712 -0.30761422 -2.2971018 -330.345 0 652600 -330.345 -330.345 -0.83591789 -1.5246508 -0.43167126 -0.55143157 -330.345 0 652700 -330.345 -330.345 0.84361416 0.74988738 2.4398339 -0.65887877 -330.345 0 652800 -330.345 -330.345 0.2934004 0.49561108 0.0097462639 0.37484384 -330.345 0 652900 -330.345 -330.345 0.0039743082 0.0082743123 -0.00086154992 0.0045101622 -330.345 0 653000 -330.345 -330.345 0.00011439456 -4.9962008e-05 0.00019023672 0.00020290897 -330.345 0 653100 -330.345 -330.345 1.7776665e-06 3.8329732e-05 3.2779624e-05 -6.5776356e-05 -330.345 0 653200 -330.345 -330.345 1.4681911e-09 -2.8565178e-09 -3.3134083e-10 7.5924318e-09 -330.345 0 653300 -330.345 -330.345 -2.5267619e-09 -2.1534732e-09 -1.193084e-08 6.504028e-09 -330.345 0 653310 -330.345 -330.345 -3.8609162e-09 -4.4752924e-09 -6.2627267e-09 -8.447294e-10 -330.345 0 Loop time of 0.807792 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341548986 -330.344997337 -330.344997337 Force two-norm initial, final = 0.922311 1.20535e-11 Force max component initial, final = 0.834822 7.75831e-12 Final line search alpha, max atom move = 1 7.75831e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67191 | 0.67191 | 0.67191 | 0.0 | 83.18 Neigh | 0.033755 | 0.033755 | 0.033755 | 0.0 | 4.18 Comm | 0.024725 | 0.024725 | 0.024725 | 0.0 | 3.06 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.12 Other | | 0.07622 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 653310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653310 -330.29097 -330.29097 249.75745 -149.90675 192.96556 706.21352 -330.29097 0 653400 -330.29463 -330.29463 1.6926544 2.4139951 -0.27761365 2.9415817 -330.29463 0 653500 -330.29466 -330.29466 0.91550345 -0.075217977 2.3065435 0.5151848 -330.29466 0 653600 -330.29466 -330.29466 0.14835547 -0.81502443 0.70077403 0.5593168 -330.29466 0 653700 -330.29466 -330.29466 0.216605 0.02399332 0.24871265 0.37710902 -330.29466 0 653800 -330.29466 -330.29466 0.11760891 -0.027269846 0.0045835118 0.37551306 -330.29466 0 653900 -330.29466 -330.29466 0.078830619 0.022335725 0.066883612 0.14727252 -330.29466 0 654000 -330.29466 -330.29466 0.090451583 0.00055072464 0.18621652 0.084587506 -330.29466 0 654100 -330.29466 -330.29466 -0.00025606151 -0.00026683807 0.00010943126 -0.00061077773 -330.29466 0 654200 -330.29466 -330.29466 -1.1733211e-05 -9.5874209e-06 -1.3193102e-05 -1.2419112e-05 -330.29466 0 654287 -330.29466 -330.29466 6.0272115e-08 2.6789833e-06 -1.2515636e-06 -1.2466033e-06 -330.29466 0 Loop time of 0.813364 on 1 procs for 977 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 = -330.290966387 -330.294657047 -330.294657047 Force two-norm initial, final = 0.960861 4.00736e-09 Force max component initial, final = 0.874979 3.32069e-09 Final line search alpha, max atom move = 1 3.32069e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6744 | 0.6744 | 0.6744 | 0.0 | 82.91 Neigh | 0.036521 | 0.036521 | 0.036521 | 0.0 | 4.49 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 3.10 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.12 Other | | 0.07605 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654287 -330.23932 -330.23932 237.95746 -140.19651 173.54423 680.52466 -330.23932 0 654300 -330.24226 -330.24226 12.969702 10.590189 25.108095 3.2108226 -330.24226 0 654400 -330.24261 -330.24261 0.032937852 -0.80161581 1.2381279 -0.33769853 -330.24261 0 654500 -330.24262 -330.24262 -0.29640864 -0.018920291 -0.48591248 -0.38439315 -330.24262 0 654600 -330.24262 -330.24262 -0.23094573 0.099368501 -0.49974372 -0.29246197 -330.24262 0 654700 -330.24262 -330.24262 -0.20318234 -0.43727889 0.031849404 -0.20411753 -330.24262 0 654800 -330.24262 -330.24262 -0.065097584 -0.15380155 0.070726529 -0.11221773 -330.24262 0 654900 -330.24262 -330.24262 -0.087788091 -0.10447063 -0.060688395 -0.098205244 -330.24262 0 654970 -330.24262 -330.24262 -0.018436803 -0.005151558 -0.020869938 -0.029288915 -330.24262 0 Loop time of 0.598296 on 1 procs for 683 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23931797 -330.242615533 -330.242615533 Force two-norm initial, final = 0.920891 6.71561e-05 Force max component initial, final = 0.843292 3.62886e-05 Final line search alpha, max atom move = 1 3.62886e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49528 | 0.49528 | 0.49528 | 0.0 | 82.78 Neigh | 0.026235 | 0.026235 | 0.026235 | 0.0 | 4.38 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 3.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.11 Other | | 0.05742 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654970 -330.19097 -330.19097 219.9193 -106.25341 152.10054 613.91079 -330.19097 0 655000 -330.19346 -330.19346 -3.0195782 -4.5239103 -4.7766838 0.24185948 -330.19346 0 655100 -330.19357 -330.19357 -2.9643148 1.5961797 -2.1023449 -8.3867791 -330.19357 0 655200 -330.19357 -330.19357 -0.35461175 -0.15424887 -0.31701988 -0.59256649 -330.19357 0 655300 -330.19357 -330.19357 -0.11117306 -0.1604528 -0.11190278 -0.061163603 -330.19357 0 655400 -330.19357 -330.19357 0.015051184 0.0078998229 0.036167173 0.0010865564 -330.19357 0 655500 -330.19357 -330.19357 0.12337787 0.17479051 0.037816672 0.15752642 -330.19357 0 655536 -330.19357 -330.19357 0.0020687915 0.0033218578 0.0027851271 9.9389542e-05 -330.19357 0 Loop time of 0.466054 on 1 procs for 566 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 = -330.190970304 -330.193568764 -330.193568764 Force two-norm initial, final = 0.824617 1.18088e-05 Force max component initial, final = 0.760865 4.11838e-06 Final line search alpha, max atom move = 1 4.11838e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38243 | 0.38243 | 0.38243 | 0.0 | 82.06 Neigh | 0.025168 | 0.025168 | 0.025168 | 0.0 | 5.40 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.12 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.11 Other | | 0.04325 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 655536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655536 -330.14932 -330.14932 189.74288 -64.779229 122.60676 511.40111 -330.14932 0 655600 -330.15112 -330.15112 -14.115244 -24.20758 -1.5048408 -16.633311 -330.15112 0 655700 -330.15114 -330.15114 0.54507864 0.43191054 0.78453451 0.41879086 -330.15114 0 655800 -330.15114 -330.15114 0.83019498 0.67242433 0.94855973 0.86960088 -330.15114 0 655900 -330.15114 -330.15114 -0.000222969 -4.4908829e-05 -0.00061197048 -1.202768e-05 -330.15114 0 656000 -330.15114 -330.15114 -0.0012839809 0.0007891496 -0.0031712032 -0.001469889 -330.15114 0 656100 -330.15114 -330.15114 -2.3502805e-05 -3.816432e-05 -4.9450456e-05 1.710636e-05 -330.15114 0 656200 -330.15114 -330.15114 1.0143341e-07 -2.2340349e-07 4.9208509e-07 3.5618642e-08 -330.15114 0 656300 -330.15114 -330.15114 -5.3238806e-09 -1.4906556e-07 1.4950347e-07 -1.6409549e-08 -330.15114 0 656365 -330.15114 -330.15114 5.275343e-08 7.7722365e-08 -7.4904362e-10 8.1286969e-08 -330.15114 0 Loop time of 0.676851 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149318634 -330.151142073 -330.151142073 Force two-norm initial, final = 0.681658 1.4581e-10 Force max component initial, final = 0.633912 1.00752e-10 Final line search alpha, max atom move = 1 1.00752e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56918 | 0.56918 | 0.56918 | 0.0 | 84.09 Neigh | 0.021185 | 0.021185 | 0.021185 | 0.0 | 3.13 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 3.03 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.06503 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 656365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656365 -330.11672 -330.11672 150.67606 -25.790419 90.021925 387.79667 -330.11672 0 656400 -330.11775 -330.11775 -2.2061013 -4.0619516 -3.5938859 1.0375336 -330.11775 0 656500 -330.11778 -330.11778 1.1041988 -0.4482385 0.29005505 3.4707798 -330.11778 0 656600 -330.11778 -330.11778 0.28446968 -0.12379068 0.74657099 0.23062872 -330.11778 0 656700 -330.11778 -330.11778 0.4423691 0.14192775 -0.26760913 1.4527887 -330.11778 0 656800 -330.11778 -330.11778 0.0072590336 0.028367694 -0.0078246938 0.0012341004 -330.11778 0 656900 -330.11778 -330.11778 2.946502e-05 4.5135217e-05 0.00021302445 -0.00016976461 -330.11778 0 657000 -330.11778 -330.11778 2.0262179e-05 2.8270426e-05 -1.4594438e-06 3.3975555e-05 -330.11778 0 657100 -330.11778 -330.11778 4.8442655e-08 1.6019123e-06 1.214841e-06 -2.6714254e-06 -330.11778 0 657108 -330.11778 -330.11778 1.1878727e-09 4.041701e-07 -4.2120345e-07 2.0596973e-08 -330.11778 0 Loop time of 0.601162 on 1 procs for 743 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 = -330.116716573 -330.11778399 -330.11778399 Force two-norm initial, final = 0.513436 8.38177e-10 Force max component initial, final = 0.480767 5.2224e-10 Final line search alpha, max atom move = 1 5.2224e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49801 | 0.49801 | 0.49801 | 0.0 | 82.84 Neigh | 0.027358 | 0.027358 | 0.027358 | 0.0 | 4.55 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 3.10 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.12 Other | | 0.05629 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 657108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657108 -330.09452 -330.09452 104.17197 1.3531676 56.549614 254.61314 -330.09452 0 657200 -330.09498 -330.09498 1.381367 1.6173498 1.4407708 1.0859803 -330.09498 0 657300 -330.09498 -330.09498 -0.087327755 -0.024628564 0.045492244 -0.28284695 -330.09498 0 657400 -330.09498 -330.09498 0.029302683 0.015156531 0.0020288855 0.070722632 -330.09498 0 657500 -330.09498 -330.09498 0.0085308724 0.0050943602 0.014573411 0.0059248457 -330.09498 0 657600 -330.09498 -330.09498 0.0018913843 0.0018090234 0.00032006413 0.0035450653 -330.09498 0 657700 -330.09498 -330.09498 0.00034858998 0.00066227007 -0.00021899565 0.00060249551 -330.09498 0 657770 -330.09498 -330.09498 9.5842002e-05 -2.0952299e-05 0.00020330536 0.00010517295 -330.09498 0 Loop time of 0.531591 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.094523072 -330.0949839 -330.0949839 Force two-norm initial, final = 0.335756 2.85861e-07 Force max component initial, final = 0.315692 2.52098e-07 Final line search alpha, max atom move = 1 2.52098e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45341 | 0.45341 | 0.45341 | 0.0 | 85.29 Neigh | 0.0098538 | 0.0098538 | 0.0098538 | 0.0 | 1.85 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 2.98 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.12 Other | | 0.05172 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657770 -330.08355 -330.08355 47.044945 6.8330612 22.661181 111.64059 -330.08355 0 657800 -330.08364 -330.08364 4.5492478 4.6539384 5.9875331 3.0062717 -330.08364 0 657900 -330.08365 -330.08365 0.45278089 0.33175585 0.049444381 0.97714244 -330.08365 0 658000 -330.08365 -330.08365 0.18837848 0.20814783 0.19001922 0.16696837 -330.08365 0 658100 -330.08365 -330.08365 -0.013912785 -0.049749423 0.003403287 0.0046077822 -330.08365 0 658200 -330.08365 -330.08365 0.0057544782 0.0082083203 0.0028191092 0.0062360051 -330.08365 0 658300 -330.08365 -330.08365 0.00074117453 -0.00068743221 0.0006425193 0.0022684365 -330.08365 0 658400 -330.08365 -330.08365 0.00030775463 0.00029663855 0.00027380456 0.00035282077 -330.08365 0 658500 -330.08365 -330.08365 0.00033091011 0.00032683316 0.00033639673 0.00032950045 -330.08365 0 658600 -330.08365 -330.08365 -4.1650176e-08 -3.1133991e-08 -3.9506034e-08 -5.4310503e-08 -330.08365 0 658693 -330.08365 -330.08365 -6.8383853e-08 -1.1802758e-08 -9.0328197e-08 -1.0302061e-07 -330.08365 0 Loop time of 0.730158 on 1 procs for 923 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 = -330.083550882 -330.083645685 -330.083645685 Force two-norm initial, final = 0.147228 1.71735e-10 Force max component initial, final = 0.138433 1.27743e-10 Final line search alpha, max atom move = 1 1.27743e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63135 | 0.63135 | 0.63135 | 0.0 | 86.47 Neigh | 0.0044525 | 0.0044525 | 0.0044525 | 0.0 | 0.61 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 2.90 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.13 Other | | 0.07207 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 658693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658693 -330.08413 -330.08413 -18.949872 -8.2476826 -11.847506 -36.754428 -330.08413 0 658700 -330.08415 -330.08415 -0.82899376 -0.82982523 1.300717 -2.9578731 -330.08415 0 658800 -330.08415 -330.08415 -1.1261731 -1.1399686 -1.708417 -0.53013359 -330.08415 0 658900 -330.08415 -330.08415 0.034068622 -1.1813598 0.39336053 0.89020514 -330.08415 0 659000 -330.08415 -330.08415 0.34443595 0.11080167 0.30703199 0.61547419 -330.08415 0 659100 -330.08415 -330.08415 0.022881201 0.026522218 0.035307535 0.0068138509 -330.08415 0 659151 -330.08415 -330.08415 -0.00062602698 0.00039138705 -0.0052895284 0.0030200604 -330.08415 0 Loop time of 0.361816 on 1 procs for 458 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084131399 -330.08415491 -330.08415491 Force two-norm initial, final = 0.0532008 1.42292e-05 Force max component initial, final = 0.0455767 6.55909e-06 Final line search alpha, max atom move = 1 6.55909e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31151 | 0.31151 | 0.31151 | 0.0 | 86.10 Neigh | 0.0035677 | 0.0035677 | 0.0035677 | 0.0 | 0.99 Comm | 0.010747 | 0.010747 | 0.010747 | 0.0 | 2.97 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.03547 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 659151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659151 -330.09615 -330.09615 -80.362505 -15.43042 -45.617119 -180.03998 -330.09615 0 659200 -330.0964 -330.0964 -1.7247439 0.24968728 -3.553771 -1.8701481 -330.0964 0 659300 -330.09641 -330.09641 0.81348113 0.62238775 0.65960457 1.1584511 -330.09641 0 659400 -330.09641 -330.09641 0.21212419 0.52203272 0.23393381 -0.11959398 -330.09641 0 659500 -330.09641 -330.09641 0.12938555 0.019863041 0.12764736 0.24064625 -330.09641 0 659600 -330.09641 -330.09641 0.004448615 0.0015064142 -0.0023265794 0.01416601 -330.09641 0 659700 -330.09641 -330.09641 2.1158037e-05 7.5105396e-05 3.6377059e-05 -4.8008346e-05 -330.09641 0 659766 -330.09641 -330.09641 7.7651079e-07 7.6394554e-06 -6.5395078e-06 1.2295847e-06 -330.09641 0 Loop time of 0.483962 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.096152909 -330.09640924 -330.09640924 Force two-norm initial, final = 0.240585 1.87575e-08 Force max component initial, final = 0.223252 9.47245e-09 Final line search alpha, max atom move = 1 9.47245e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41213 | 0.41213 | 0.41213 | 0.0 | 85.16 Neigh | 0.0095994 | 0.0095994 | 0.0095994 | 0.0 | 1.98 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 3.04 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.12 Other | | 0.04684 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659766 -330.11909 -330.11909 -131.07131 -0.079197605 -78.015594 -315.11912 -330.11909 0 659800 -330.11982 -330.11982 24.804173 22.082918 37.130462 15.199138 -330.11982 0 659900 -330.11985 -330.11985 0.26020128 -0.47923941 -1.6120884 2.8719316 -330.11985 0 660000 -330.11985 -330.11985 -0.1059035 -0.074778477 -0.14443331 -0.098498697 -330.11985 0 660100 -330.11985 -330.11985 -0.010324181 -0.017334996 0.01640444 -0.030041986 -330.11985 0 660200 -330.11985 -330.11985 -6.692365e-06 4.4225253e-05 4.2770426e-05 -0.00010707277 -330.11985 0 660262 -330.11985 -330.11985 -2.5872795e-05 -6.5095904e-05 5.6199446e-05 -6.8721926e-05 -330.11985 0 Loop time of 0.427823 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 = -330.119094819 -330.119848017 -330.119848017 Force two-norm initial, final = 0.418231 1.38094e-07 Force max component initial, final = 0.390728 8.52129e-08 Final line search alpha, max atom move = 1 8.52129e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35204 | 0.35204 | 0.35204 | 0.0 | 82.29 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 4.74 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 3.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.12 Other | | 0.04143 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660262 -330.15204 -330.15204 -170.06173 31.276942 -106.04551 -435.41662 -330.15204 0 660300 -330.15342 -330.15342 21.690418 34.017878 -16.111991 47.165369 -330.15342 0 660400 -330.1535 -330.1535 2.4268099 1.3539118 4.1671395 1.7593784 -330.1535 0 660500 -330.1535 -330.1535 -0.41701275 -0.22464246 -1.3102491 0.2838533 -330.1535 0 660600 -330.1535 -330.1535 -0.22613402 0.33187514 -1.0631138 0.052836623 -330.1535 0 660700 -330.1535 -330.1535 0.04922422 0.39271262 -0.35088436 0.1058444 -330.1535 0 660800 -330.1535 -330.1535 -0.025410231 -0.012031205 -0.019711089 -0.044488398 -330.1535 0 660900 -330.1535 -330.1535 -0.00014364496 -0.00031030162 -0.00011997778 -6.554915e-07 -330.1535 0 661000 -330.1535 -330.1535 1.074866e-07 2.1651393e-06 2.1953272e-06 -4.0380067e-06 -330.1535 0 661100 -330.1535 -330.1535 7.9139113e-09 1.2104255e-08 -1.338333e-08 2.5020809e-08 -330.1535 0 661144 -330.1535 -330.1535 -5.1716263e-09 -8.6947815e-09 -7.7207585e-09 9.0066093e-10 -330.1535 0 Loop time of 0.76156 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152041448 -330.15350228 -330.15350228 Force two-norm initial, final = 0.578071 1.45998e-11 Force max component initial, final = 0.539831 1.07774e-11 Final line search alpha, max atom move = 1 1.07774e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 82.80 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 4.21 Comm | 0.023609 | 0.023609 | 0.023609 | 0.0 | 3.10 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.12 Other | | 0.0742 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661144 -330.1935 -330.1935 -201.26442 68.065494 -131.36149 -540.49727 -330.1935 0 661200 -330.19571 -330.19571 -10.691408 4.6905581 -8.2941672 -28.470616 -330.19571 0 661300 -330.19578 -330.19578 -2.6826346 -0.16337579 -4.815279 -3.0692491 -330.19578 0 661400 -330.19578 -330.19578 -0.25489896 -0.62131179 0.45015678 -0.59354187 -330.19578 0 661500 -330.19578 -330.19578 0.0024797331 -0.006011858 -0.004794435 0.018245492 -330.19578 0 661600 -330.19578 -330.19578 0.00012458225 0.0025415767 -0.0026938126 0.00052598264 -330.19578 0 661700 -330.19578 -330.19578 0.00025519015 -9.9631169e-08 0.00046650286 0.00029916721 -330.19578 0 661800 -330.19578 -330.19578 9.9623627e-08 5.3345315e-07 8.0095027e-08 -3.146773e-07 -330.19578 0 661900 -330.19578 -330.19578 -7.938794e-10 -1.0607464e-08 -1.8559281e-08 2.6785108e-08 -330.19578 0 661930 -330.19578 -330.19578 -2.2857918e-09 -3.6694421e-09 1.8230502e-10 -3.3702383e-09 -330.19578 0 Loop time of 0.650135 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.193504977 -330.19577956 -330.19577956 Force two-norm initial, final = 0.720009 7.32654e-12 Force max component initial, final = 0.670012 4.54733e-12 Final line search alpha, max atom move = 1 4.54733e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 82.26 Neigh | 0.032261 | 0.032261 | 0.032261 | 0.0 | 4.96 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 3.15 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.06164 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661930 -330.24101 -330.24101 -225.88903 100.30073 -154.69864 -623.26917 -330.24101 0 662000 -330.24401 -330.24401 2.2603846 1.8055257 10.823646 -5.848018 -330.24401 0 662100 -330.24405 -330.24405 -1.1430611 0.093663024 -3.0289607 -0.4938856 -330.24405 0 662200 -330.24405 -330.24405 -0.94486225 -1.0419734 -1.9487309 0.15611751 -330.24405 0 662300 -330.24405 -330.24405 -0.55578318 0.54076777 -0.22110739 -1.9870099 -330.24405 0 662400 -330.24405 -330.24405 -0.10742654 -0.032360433 -0.096740355 -0.19317883 -330.24405 0 662500 -330.24405 -330.24405 -0.042298782 -0.056708354 -0.069131476 -0.0010565164 -330.24405 0 662600 -330.24405 -330.24405 -0.031335339 -0.074670634 0.021191687 -0.040527071 -330.24405 0 662700 -330.24405 -330.24405 0.0049369892 0.0055739503 0.0044922833 0.004744734 -330.24405 0 662800 -330.24405 -330.24405 1.4414117e-05 8.7190467e-06 1.8291144e-05 1.623216e-05 -330.24405 0 662873 -330.24405 -330.24405 -2.6994409e-07 -3.0105546e-07 -6.4061746e-07 1.3184066e-07 -330.24405 0 Loop time of 0.792935 on 1 procs for 943 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 = -330.241009175 -330.244050669 -330.244050669 Force two-norm initial, final = 0.833923 1.05229e-09 Force max component initial, final = 0.772488 7.93894e-10 Final line search alpha, max atom move = 1 7.93894e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65628 | 0.65628 | 0.65628 | 0.0 | 82.77 Neigh | 0.034532 | 0.034532 | 0.034532 | 0.0 | 4.35 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 3.13 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.12 Other | | 0.07618 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 662873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662873 -330.29093 -330.29093 -239.529 121.21238 -172.95211 -666.84727 -330.29093 0 662900 -330.29413 -330.29413 55.127095 88.724856 75.637947 1.0184823 -330.29413 0 663000 -330.29449 -330.29449 6.2736323 0.70439506 -9.0087846 27.125286 -330.29449 0 663100 -330.29454 -330.29454 2.7937754 -1.4864744 7.0150102 2.8527904 -330.29454 0 663200 -330.29454 -330.29454 0.83673012 0.29110368 -0.038944928 2.2580316 -330.29454 0 663300 -330.29454 -330.29454 1.196653 0.48961723 -0.025715653 3.1260575 -330.29454 0 663400 -330.29454 -330.29454 0.19370315 0.48728953 0.32720195 -0.23338204 -330.29454 0 663500 -330.29454 -330.29454 0.19601693 -0.054325259 -0.0012051652 0.64358121 -330.29454 0 663600 -330.29454 -330.29454 0.0072886179 -0.00047351246 0.0051059372 0.017233429 -330.29454 0 663692 -330.29454 -330.29454 4.3996417e-05 0.00033074527 -3.6085758e-05 -0.00016267027 -330.29454 0 Loop time of 0.720103 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29092582 -330.294538861 -330.294538861 Force two-norm initial, final = 0.896893 1.55352e-06 Force max component initial, final = 0.826353 4.09669e-07 Final line search alpha, max atom move = 1 4.09669e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56521 | 0.56521 | 0.56521 | 0.0 | 78.49 Neigh | 0.06359 | 0.06359 | 0.06359 | 0.0 | 8.83 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 3.36 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.12 Other | | 0.06614 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 163 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663692 -330.33838 -330.33838 -236.17252 129.00244 -185.30691 -652.21308 -330.33838 0 663700 -330.34118 -330.34118 -30.535953 -59.446464 -71.451167 39.289771 -330.34118 0 663800 -330.34192 -330.34192 -17.238096 -35.592079 -21.41767 5.2954616 -330.34192 0 663900 -330.34199 -330.34199 -9.8608264 -20.53249 -7.911528 -1.1384607 -330.34199 0 664000 -330.342 -330.342 -0.48394083 -0.078481379 -0.55451609 -0.81882503 -330.342 0 664100 -330.342 -330.342 -0.44830615 0.0502098 0.036837511 -1.4319658 -330.342 0 664200 -330.342 -330.342 -0.35888163 -0.19594714 -0.57768115 -0.30301659 -330.342 0 664300 -330.342 -330.342 -0.14414995 -0.058334058 -0.14062888 -0.23348691 -330.342 0 664400 -330.342 -330.342 -0.033810479 0.086985977 -0.12912081 -0.059296608 -330.342 0 664500 -330.342 -330.342 0.11726303 0.11331384 0.18323699 0.055238251 -330.342 0 664600 -330.342 -330.342 0.0026053217 -0.0044779906 0.0090875348 0.003206421 -330.342 0 664700 -330.342 -330.342 0.0010589483 0.0018109032 0.0005228691 0.00084307255 -330.342 0 664800 -330.342 -330.342 4.1105787e-05 4.0772069e-05 4.487563e-05 3.7669663e-05 -330.342 0 664883 -330.342 -330.342 -1.2477674e-07 -1.573968e-07 -1.1873817e-07 -9.8195234e-08 -330.342 0 Loop time of 1.03382 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338381536 -330.341999654 -330.341999654 Force two-norm initial, final = 0.884889 2.75779e-10 Force max component initial, final = 0.808059 1.9491e-10 Final line search alpha, max atom move = 1 1.9491e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82854 | 0.82854 | 0.82854 | 0.0 | 80.14 Neigh | 0.071862 | 0.071862 | 0.071862 | 0.0 | 6.95 Comm | 0.033496 | 0.033496 | 0.033496 | 0.0 | 3.24 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.12 Other | | 0.09844 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 176 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664883 -330.3766 -330.3766 -207.72382 125.53659 -188.24713 -560.46091 -330.3766 0 664900 -330.37907 -330.37907 5.2473712 8.392654 -14.002852 21.352311 -330.37907 0 665000 -330.37949 -330.37949 -10.522143 -4.092895 -14.505726 -12.967808 -330.37949 0 665100 -330.37949 -330.37949 -0.70877385 -2.6981202 1.0790959 -0.5072972 -330.37949 0 665200 -330.37949 -330.37949 -0.66455753 0.40596268 -1.2203966 -1.1792387 -330.37949 0 665300 -330.37949 -330.37949 0.41142777 0.93173449 0.45514984 -0.15260101 -330.37949 0 665400 -330.37949 -330.37949 0.018083519 0.0093744127 0.023592697 0.021283448 -330.37949 0 665500 -330.37949 -330.37949 0.0006657004 0.00028828698 0.00024682457 0.0014619897 -330.37949 0 665600 -330.37949 -330.37949 9.7633091e-09 3.8557997e-08 1.2769172e-07 -1.3695979e-07 -330.37949 0 665700 -330.37949 -330.37949 3.9190807e-09 -4.204024e-09 3.048867e-08 -1.4527404e-08 -330.37949 0 665795 -330.37949 -330.37949 1.3410543e-09 8.3325246e-09 4.381452e-09 -8.6908136e-09 -330.37949 0 Loop time of 0.734217 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376598551 -330.379492678 -330.379492678 Force two-norm initial, final = 0.774764 1.70464e-11 Force max component initial, final = 0.694253 1.07674e-11 Final line search alpha, max atom move = 1 1.07674e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61546 | 0.61546 | 0.61546 | 0.0 | 83.83 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.28 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 3.07 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.12 Other | | 0.07107 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665795 -330.3976 -330.3976 -138.13869 120.34589 -170.53755 -364.22441 -330.3976 0 665800 -330.39825 -330.39825 43.869729 -226.30421 500.46293 -142.54954 -330.39825 0 665900 -330.39905 -330.39905 2.1964248 3.1850491 2.848143 0.55608227 -330.39905 0 666000 -330.39906 -330.39906 0.65989597 0.51324256 0.24927062 1.2171747 -330.39906 0 666100 -330.39906 -330.39906 -0.15338394 -0.63612002 0.00087984247 0.17508835 -330.39906 0 666200 -330.39906 -330.39906 -0.002921897 -0.093282048 0.12778992 -0.043273566 -330.39906 0 666300 -330.39906 -330.39906 -0.0013735805 -0.030640803 0.013822062 0.012697999 -330.39906 0 666355 -330.39906 -330.39906 -0.0049918748 -0.011928277 -0.00068200033 -0.0023653473 -330.39906 0 Loop time of 0.497445 on 1 procs for 560 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397596832 -330.399057794 -330.399057794 Force two-norm initial, final = 0.53743 2.20557e-05 Force max component initial, final = 0.451095 1.47671e-05 Final line search alpha, max atom move = 1 1.47671e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40851 | 0.40851 | 0.40851 | 0.0 | 82.12 Neigh | 0.023509 | 0.023509 | 0.023509 | 0.0 | 4.73 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 3.19 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.13 Other | | 0.04877 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666355 -330.39407 -330.39407 -2.9292206 131.72972 -126.59526 -13.922125 -330.39407 0 666400 -330.39427 -330.39427 7.2191047 6.852085 8.3763383 6.4288909 -330.39427 0 666500 -330.39429 -330.39429 -0.71363739 -0.72508259 -1.8169267 0.40109712 -330.39429 0 666600 -330.39429 -330.39429 -0.84671983 0.35471734 -1.3183906 -1.5764862 -330.39429 0 666700 -330.39429 -330.39429 -0.14008535 -0.15311322 -0.12734022 -0.13980262 -330.39429 0 666800 -330.39429 -330.39429 -0.093117557 -0.20358814 -0.10329974 0.027535214 -330.39429 0 666900 -330.39429 -330.39429 -0.027145324 0.19751664 -0.061727627 -0.21722498 -330.39429 0 667000 -330.39429 -330.39429 -0.035153119 -0.029039955 -0.056164535 -0.020254867 -330.39429 0 667100 -330.39429 -330.39429 -0.0059491911 -0.0048480654 -0.0056785276 -0.0073209803 -330.39429 0 667200 -330.39429 -330.39429 -1.2070145e-05 -2.1051739e-05 0.00012762242 -0.00014278111 -330.39429 0 667223 -330.39429 -330.39429 -3.1615102e-05 -3.7705171e-05 -4.1741066e-05 -1.539907e-05 -330.39429 0 Loop time of 0.723653 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.394065776 -330.394293278 -330.394293278 Force two-norm initial, final = 0.232269 8.46465e-08 Force max component initial, final = 0.163129 5.16992e-08 Final line search alpha, max atom move = 1 5.16992e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 83.97 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 3.04 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 3.08 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.12 Other | | 0.07072 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 667223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667223 -330.36041 -330.36041 235.85533 200.12823 -64.558738 571.99649 -330.36041 0 667300 -330.36307 -330.36307 6.9270617 4.8551002 31.091269 -15.165184 -330.36307 0 667400 -330.36312 -330.36312 -3.0854421 -5.259259 0.99779588 -4.9948631 -330.36312 0 667500 -330.36312 -330.36312 0.44294553 1.7876219 -0.66890804 0.21012277 -330.36312 0 667600 -330.36312 -330.36312 -0.040191819 -0.02978405 -0.045132532 -0.045658874 -330.36312 0 667700 -330.36312 -330.36312 2.1727493e-05 3.2668602e-05 -3.0555175e-05 6.3069053e-05 -330.36312 0 667800 -330.36312 -330.36312 1.982278e-07 -2.5422549e-06 -1.1398238e-06 4.2767621e-06 -330.36312 0 667900 -330.36312 -330.36312 -1.1290669e-08 -8.4141379e-08 -3.4430993e-08 8.4700364e-08 -330.36312 0 668000 -330.36312 -330.36312 -3.8475141e-09 -1.5256563e-09 3.9837872e-09 -1.4000673e-08 -330.36312 0 668024 -330.36312 -330.36312 -5.7354502e-09 -6.3890518e-09 -2.9280588e-09 -7.88924e-09 -330.36312 0 Loop time of 0.651095 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360408348 -330.363124919 -330.363124919 Force two-norm initial, final = 0.782433 1.35735e-11 Force max component initial, final = 0.708332 9.7684e-12 Final line search alpha, max atom move = 1 9.7684e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53927 | 0.53927 | 0.53927 | 0.0 | 82.82 Neigh | 0.02848 | 0.02848 | 0.02848 | 0.0 | 4.37 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 3.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.13 Other | | 0.06177 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 668024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668024 -330.30114 -330.30114 388.9939 196.92987 -15.074835 985.12666 -330.30114 0 668100 -330.308 -330.308 -4.3305418 -3.1928875 -3.4710683 -6.3276694 -330.308 0 668200 -330.30808 -330.30808 -0.37415849 -0.25894298 -1.4153267 0.55179419 -330.30808 0 668300 -330.30808 -330.30808 -2.1164502 -1.3282263 -0.91312017 -4.1080041 -330.30808 0 668400 -330.30808 -330.30808 0.020019799 0.1234977 0.12579849 -0.18923679 -330.30808 0 668445 -330.30808 -330.30808 0.0081180774 0.016181389 -0.004646049 0.012818892 -330.30808 0 Loop time of 0.36856 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301140121 -330.308081349 -330.308081349 Force two-norm initial, final = 1.29212 3.27182e-05 Force max component initial, final = 1.22015 2.00493e-05 Final line search alpha, max atom move = 1 2.00493e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28236 | 0.28236 | 0.28236 | 0.0 | 76.61 Neigh | 0.040557 | 0.040557 | 0.040557 | 0.0 | 11.00 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 3.40 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.11 Other | | 0.0326 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668445 -330.22657 -330.22657 447.11171 134.42328 20.068422 1186.8434 -330.22657 0 668500 -330.23581 -330.23581 -10.253483 19.911795 -4.0204794 -46.651764 -330.23581 0 668600 -330.23609 -330.23609 -4.6680556 -1.272395 -7.00737 -5.7244018 -330.23609 0 668700 -330.23609 -330.23609 -3.7168524 -3.8438687 -0.21114394 -7.0955446 -330.23609 0 668800 -330.23609 -330.23609 -0.729257 -0.21054804 -0.23797561 -1.7392473 -330.23609 0 668900 -330.23609 -330.23609 -0.6524468 0.47623553 -0.95687929 -1.4766966 -330.23609 0 669000 -330.23609 -330.23609 -0.017044162 -0.029830867 -0.017344891 -0.0039567262 -330.23609 0 669100 -330.23609 -330.23609 -0.00020034154 0.00033557383 0.00043345261 -0.0013700511 -330.23609 0 669200 -330.23609 -330.23609 -6.0673251e-06 -5.6096671e-06 -4.5683202e-06 -8.0239881e-06 -330.23609 0 669300 -330.23609 -330.23609 1.8171266e-08 8.6360757e-09 1.6088583e-08 2.9789139e-08 -330.23609 0 669317 -330.23609 -330.23609 2.5125502e-10 6.6685702e-09 8.4914114e-09 -1.4406216e-08 -330.23609 0 Loop time of 0.740972 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.226566606 -330.23609493 -330.23609493 Force two-norm initial, final = 1.5378 2.2406e-11 Force max component initial, final = 1.4704 1.78438e-11 Final line search alpha, max atom move = 1 1.78438e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6077 | 0.6077 | 0.6077 | 0.0 | 82.01 Neigh | 0.037344 | 0.037344 | 0.037344 | 0.0 | 5.04 Comm | 0.023658 | 0.023658 | 0.023658 | 0.0 | 3.19 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.0712 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669317 -330.14426 -330.14426 454.44844 58.759357 38.40717 1266.1788 -330.14426 0 669400 -330.15463 -330.15463 1.7567693 8.964826 -0.37195916 -3.322559 -330.15463 0 669500 -330.15474 -330.15474 -4.8945436 -10.964367 -6.2372834 2.5180194 -330.15474 0 669600 -330.15474 -330.15474 -0.87796777 -1.8611927 -0.17360352 -0.59910714 -330.15474 0 669700 -330.15474 -330.15474 0.038946541 0.16032027 0.1022099 -0.14569055 -330.15474 0 669800 -330.15474 -330.15474 -0.082746024 -0.038997583 -0.070377703 -0.13886279 -330.15474 0 669900 -330.15474 -330.15474 0.060672703 0.066727486 0.021473719 0.093816904 -330.15474 0 670000 -330.15474 -330.15474 -7.2136818e-05 -0.00099851609 -0.0019996087 0.0027817143 -330.15474 0 670100 -330.15474 -330.15474 0.00046983919 0.00048344308 -0.00039003596 0.0013161105 -330.15474 0 670200 -330.15474 -330.15474 -9.5260071e-07 -9.8843517e-07 -9.3011076e-07 -9.392562e-07 -330.15474 0 670300 -330.15474 -330.15474 1.2966031e-07 8.7490906e-08 1.2988223e-07 1.716078e-07 -330.15474 0 670343 -330.15474 -330.15474 -1.7256357e-09 -1.8211424e-09 -1.6234222e-09 -1.7323427e-09 -330.15474 0 Loop time of 0.875338 on 1 procs for 1026 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 = -330.144261119 -330.15473788 -330.15473788 Force two-norm initial, final = 1.63262 4.91544e-12 Force max component initial, final = 1.56917 2.25821e-12 Final line search alpha, max atom move = 1 2.25821e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72563 | 0.72563 | 0.72563 | 0.0 | 82.90 Neigh | 0.035774 | 0.035774 | 0.035774 | 0.0 | 4.09 Comm | 0.027259 | 0.027259 | 0.027259 | 0.0 | 3.11 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.13 Other | | 0.08537 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670343 -330.06032 -330.06032 436.36646 -3.4220725 45.450262 1267.0712 -330.06032 0 670400 -330.07025 -330.07025 13.887063 -11.396639 46.263579 6.7942501 -330.07025 0 670500 -330.07054 -330.07054 -4.1443273 -7.6789185 -2.8118054 -1.942258 -330.07054 0 670600 -330.07055 -330.07055 0.15823189 0.65007866 -0.0029690449 -0.17241393 -330.07055 0 670700 -330.07055 -330.07055 -0.08130652 0.032766995 0.067031666 -0.34371822 -330.07055 0 670800 -330.07055 -330.07055 -0.034095408 -0.14191984 0.066795221 -0.027161606 -330.07055 0 670852 -330.07055 -330.07055 -0.071925283 -0.11992424 0.019404333 -0.11525594 -330.07055 0 Loop time of 0.495594 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.060324248 -330.070547751 -330.070547751 Force two-norm initial, final = 1.63152 0.000212309 Force max component initial, final = 1.57077 0.000148755 Final line search alpha, max atom move = 1 0.000148755 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37594 | 0.37594 | 0.37594 | 0.0 | 75.86 Neigh | 0.057188 | 0.057188 | 0.057188 | 0.0 | 11.54 Comm | 0.016965 | 0.016965 | 0.016965 | 0.0 | 3.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.11 Other | | 0.04488 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670852 -329.97962 -329.97962 415.49303 -32.080509 53.142374 1225.4172 -329.97962 0 670900 -329.98866 -329.98866 -46.505772 -42.541242 -1.1611269 -95.814948 -329.98866 0 671000 -329.98886 -329.98886 -0.72073028 -0.016978182 -0.78770424 -1.3575084 -329.98886 0 671100 -329.98886 -329.98886 -0.7816785 -0.10496151 -1.8237786 -0.41629535 -329.98886 0 671200 -329.98886 -329.98886 -0.47902026 -1.1363692 -0.073295344 -0.22739623 -329.98886 0 671300 -329.98886 -329.98886 0.1440138 -0.0063339116 0.2483803 0.18999502 -329.98886 0 671400 -329.98886 -329.98886 0.010519205 0.015257231 0.0060487918 0.010251592 -329.98886 0 671500 -329.98886 -329.98886 0.00010362754 5.1254465e-05 0.00012453745 0.0001350907 -329.98886 0 671600 -329.98886 -329.98886 7.6352305e-06 -7.0540089e-06 -3.8156972e-06 3.3775397e-05 -329.98886 0 671700 -329.98886 -329.98886 4.3232468e-09 9.3278384e-09 3.3090775e-09 3.3282444e-10 -329.98886 0 671776 -329.98886 -329.98886 3.8183169e-09 6.978811e-09 1.3998263e-11 4.4621415e-09 -329.98886 0 Loop time of 0.779363 on 1 procs for 924 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 = -329.979622287 -329.988859766 -329.988859766 Force two-norm initial, final = 1.5773 1.19059e-11 Force max component initial, final = 1.51962 8.65912e-12 Final line search alpha, max atom move = 1 8.65912e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64061 | 0.64061 | 0.64061 | 0.0 | 82.20 Neigh | 0.038705 | 0.038705 | 0.038705 | 0.0 | 4.97 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 3.16 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.12 Other | | 0.07428 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671776 -329.96289 -329.96289 118.92895 41.333479 -41.366249 356.81961 -329.96289 0 671800 -329.96363 -329.96363 -4.1013614 -2.6319747 -6.1283941 -3.5437155 -329.96363 0 671900 -329.96367 -329.96367 2.4499576 3.5564822 3.2766438 0.51674672 -329.96367 0 672000 -329.96368 -329.96368 -0.20264222 0.053725015 -0.63402738 -0.027624308 -329.96368 0 672100 -329.96368 -329.96368 -0.14724789 -0.0061580058 0.040590305 -0.47617597 -329.96368 0 672200 -329.96368 -329.96368 -0.037158015 -0.033356376 -0.039578048 -0.038539621 -329.96368 0 672300 -329.96368 -329.96368 0.0016602054 0.0042998571 -0.0014096768 0.002090436 -329.96368 0 672400 -329.96368 -329.96368 0.0031570091 0.0019308024 0.0078765367 -0.0003363119 -329.96368 0 672438 -329.96368 -329.96368 -0.001173496 -0.0017687038 -0.0010270648 -0.00072471936 -329.96368 0 Loop time of 0.537496 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962889097 -329.963676375 -329.963676375 Force two-norm initial, final = 0.463186 2.93051e-06 Force max component initial, final = 0.442628 2.19425e-06 Final line search alpha, max atom move = 1 2.19425e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44744 | 0.44744 | 0.44744 | 0.0 | 83.24 Neigh | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.74 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.14 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.13 Other | | 0.05225 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 672438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672438 -329.87992 -329.87992 396.07422 -29.380667 54.172839 1163.4305 -329.87992 0 672500 -329.8878 -329.8878 25.529722 34.551821 9.9520378 32.085306 -329.8878 0 672600 -329.88794 -329.88794 4.0225934 5.2507799 4.0465364 2.770464 -329.88794 0 672700 -329.88794 -329.88794 -1.4971232 -0.50187564 -0.18667223 -3.8028218 -329.88794 0 672800 -329.88794 -329.88794 -0.24257267 -0.44729795 0.078017367 -0.35843741 -329.88794 0 672900 -329.88794 -329.88794 0.019229665 0.0085065382 0.024792101 0.024390355 -329.88794 0 673000 -329.88794 -329.88794 0.00043088519 0.002732558 0.00011247843 -0.0015523808 -329.88794 0 673013 -329.88794 -329.88794 -0.0032654637 0.011803123 -0.012430743 -0.0091687706 -329.88794 0 Loop time of 0.539456 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879922874 -329.887938198 -329.887938198 Force two-norm initial, final = 1.49606 2.41764e-05 Force max component initial, final = 1.44336 1.5426e-05 Final line search alpha, max atom move = 1 1.5426e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4288 | 0.4288 | 0.4288 | 0.0 | 79.49 Neigh | 0.039791 | 0.039791 | 0.039791 | 0.0 | 7.38 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 3.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.12 Other | | 0.05256 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673013 -329.81572 -329.81572 343.72218 -43.248358 46.076759 1028.3381 -329.81572 0 673100 -329.82179 -329.82179 48.320334 53.215594 25.581038 66.164369 -329.82179 0 673200 -329.82188 -329.82188 -1.2029109 1.2497954 -1.6773181 -3.18121 -329.82188 0 673300 -329.82188 -329.82188 -0.4550717 -0.13287857 -0.3825505 -0.84978603 -329.82188 0 673400 -329.82188 -329.82188 0.15976511 -0.023588198 0.038194287 0.46468925 -329.82188 0 673500 -329.82188 -329.82188 0.018832637 0.024955748 0.062935999 -0.031393837 -329.82188 0 673600 -329.82188 -329.82188 0.00026857332 -0.023949301 0.10588349 -0.081128471 -329.82188 0 673700 -329.82188 -329.82188 -0.026053405 -0.031895867 -0.0066618154 -0.039602534 -329.82188 0 673800 -329.82188 -329.82188 3.1655813e-05 2.7174162e-05 4.5828803e-05 2.1964473e-05 -329.82188 0 673900 -329.82188 -329.82188 8.2327243e-07 8.0367638e-07 8.0979061e-07 8.5635032e-07 -329.82188 0 673974 -329.82188 -329.82188 5.049421e-08 6.2669599e-08 5.3120036e-08 3.5692996e-08 -329.82188 0 Loop time of 0.808655 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815723633 -329.821877595 -329.821877595 Force two-norm initial, final = 1.32221 1.14223e-10 Force max component initial, final = 1.27617 7.78076e-11 Final line search alpha, max atom move = 1 7.78076e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66901 | 0.66901 | 0.66901 | 0.0 | 82.73 Neigh | 0.035721 | 0.035721 | 0.035721 | 0.0 | 4.42 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 3.15 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.12 Other | | 0.07731 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 673974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673974 -329.7617 -329.7617 279.24653 -60.448522 30.515548 867.67257 -329.7617 0 674000 -329.76579 -329.76579 12.093181 8.293189 10.111978 17.874377 -329.76579 0 674100 -329.76601 -329.76601 2.5795391 0.2826767 8.9646443 -1.5087037 -329.76601 0 674200 -329.76601 -329.76601 1.0874587 2.3442836 0.90622061 0.011871956 -329.76601 0 674300 -329.76601 -329.76601 1.6193701 2.8434895 2.3390251 -0.32440432 -329.76601 0 674400 -329.76602 -329.76602 -0.76362743 -1.3951528 -0.68987223 -0.20585728 -329.76602 0 674500 -329.76602 -329.76602 -0.152114 0.067588368 0.17495392 -0.69888427 -329.76602 0 674600 -329.76602 -329.76602 -0.033546897 -0.034528943 -0.035736953 -0.030374795 -329.76602 0 674610 -329.76602 -329.76602 -0.048651882 -0.062865911 -0.028999961 -0.054089775 -329.76602 0 Loop time of 0.527666 on 1 procs for 636 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 = -329.761703453 -329.766015706 -329.766015706 Force two-norm initial, final = 1.11649 0.000112654 Force max component initial, final = 1.07709 7.8068e-05 Final line search alpha, max atom move = 1 7.8068e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4294 | 0.4294 | 0.4294 | 0.0 | 81.38 Neigh | 0.031843 | 0.031843 | 0.031843 | 0.0 | 6.03 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 3.17 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.04894 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674610 -329.71745 -329.71745 217.85422 -63.08187 18.532213 698.11233 -329.71745 0 674700 -329.72021 -329.72021 -6.8704077 -14.026203 2.1007706 -8.6857908 -329.72021 0 674800 -329.72022 -329.72022 -0.05260586 -0.15080962 -0.17428596 0.16727799 -329.72022 0 674900 -329.72022 -329.72022 -0.13782395 0.19795686 -0.31844462 -0.29298408 -329.72022 0 675000 -329.72022 -329.72022 0.0071342452 0.028005609 -0.022873392 0.016270519 -329.72022 0 675100 -329.72022 -329.72022 -7.6287635e-06 -2.551741e-05 4.1295962e-06 -1.4984767e-06 -329.72022 0 675200 -329.72022 -329.72022 -1.3905817e-06 -8.096948e-07 -2.014998e-06 -1.3470522e-06 -329.72022 0 675300 -329.72022 -329.72022 1.4264895e-08 8.1875461e-08 -2.3843104e-08 -1.5237672e-08 -329.72022 0 675332 -329.72022 -329.72022 -1.5882387e-09 -9.9304296e-09 -6.0167998e-09 1.1182513e-08 -329.72022 0 Loop time of 0.615845 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717447211 -329.720218154 -329.720218154 Force two-norm initial, final = 0.899234 2.30147e-11 Force max component initial, final = 0.866811 1.38834e-11 Final line search alpha, max atom move = 1 1.38834e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50996 | 0.50996 | 0.50996 | 0.0 | 82.81 Neigh | 0.026476 | 0.026476 | 0.026476 | 0.0 | 4.30 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 3.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.05906 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675332 -329.68289 -329.68289 163.78772 -45.929971 8.8747237 528.4184 -329.68289 0 675400 -329.68446 -329.68446 4.8255541 3.278434 1.7801184 9.4181098 -329.68446 0 675500 -329.6845 -329.6845 -0.9631507 -1.6663199 -1.2406832 0.017550935 -329.6845 0 675600 -329.6845 -329.6845 -0.58025405 -1.3024303 0.18534014 -0.62367201 -329.6845 0 675700 -329.6845 -329.6845 -0.51635106 -1.6709814 -0.12485174 0.24677998 -329.6845 0 675800 -329.6845 -329.6845 0.071476741 -0.37622021 0.12633507 0.46431535 -329.6845 0 675900 -329.6845 -329.6845 -0.038716868 -0.022625666 -0.030070291 -0.063454648 -329.6845 0 676000 -329.6845 -329.6845 -0.0037611099 0.0065333714 -0.005663926 -0.012152775 -329.6845 0 676100 -329.6845 -329.6845 -0.0017933968 -0.0012015585 -0.007153096 0.002974464 -329.6845 0 676200 -329.6845 -329.6845 1.1250559e-06 -2.7937589e-07 5.8708182e-06 -2.2162748e-06 -329.6845 0 676300 -329.6845 -329.6845 1.5818439e-06 1.12211e-06 1.9280202e-06 1.6954016e-06 -329.6845 0 676340 -329.6845 -329.6845 -6.9809468e-10 6.4403542e-08 -3.6801232e-08 -2.9696594e-08 -329.6845 0 Loop time of 0.838184 on 1 procs for 1008 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682885819 -329.684495837 -329.684495837 Force two-norm initial, final = 0.680353 9.95485e-11 Force max component initial, final = 0.65623 7.99981e-11 Final line search alpha, max atom move = 1 7.99981e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70364 | 0.70364 | 0.70364 | 0.0 | 83.95 Neigh | 0.026666 | 0.026666 | 0.026666 | 0.0 | 3.18 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 3.06 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.12 Other | | 0.08101 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 676340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676340 -329.6585 -329.6585 117.51378 -13.684696 2.3603038 363.86573 -329.6585 0 676400 -329.65927 -329.65927 -21.083585 -10.120039 -25.634533 -27.496184 -329.65927 0 676500 -329.65928 -329.65928 -0.84198502 -0.56814945 -0.82762742 -1.1301782 -329.65928 0 676600 -329.65928 -329.65928 0.28464693 0.13100804 0.27363469 0.44929808 -329.65928 0 676700 -329.65928 -329.65928 -0.00071407816 -0.0089095348 -0.0057312649 0.012498565 -329.65928 0 676800 -329.65928 -329.65928 0.0011583133 -0.0006614382 -0.0039284865 0.0080648647 -329.65928 0 676900 -329.65928 -329.65928 -0.00027869311 -0.00024117676 0.00080587816 -0.0014007807 -329.65928 0 677000 -329.65928 -329.65928 -0.00049400844 -0.0012248397 -0.00042175695 0.00016457128 -329.65928 0 677070 -329.65928 -329.65928 -0.00019700971 -0.0001851 -0.0001838192 -0.00022210994 -329.65928 0 Loop time of 0.581148 on 1 procs for 730 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 = -329.658496566 -329.659279412 -329.659279412 Force two-norm initial, final = 0.467371 4.31748e-07 Force max component initial, final = 0.451941 2.75864e-07 Final line search alpha, max atom move = 1 2.75864e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48979 | 0.48979 | 0.48979 | 0.0 | 84.28 Neigh | 0.016703 | 0.016703 | 0.016703 | 0.0 | 2.87 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 3.02 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05618 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 677070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677070 -329.64501 -329.64501 70.069568 10.42355 0.1770989 199.60806 -329.64501 0 677100 -329.64525 -329.64525 -7.2307787 1.1817832 -3.2867592 -19.58736 -329.64525 0 677200 -329.64526 -329.64526 1.3720508 1.0824496 1.9195196 1.1141833 -329.64526 0 677300 -329.64526 -329.64526 0.29492597 0.39428917 0.41525479 0.075233959 -329.64526 0 677400 -329.64526 -329.64526 0.2801434 0.42487371 0.38084718 0.034709297 -329.64526 0 677500 -329.64526 -329.64526 -0.11609099 0.022049185 -0.21314671 -0.15717546 -329.64526 0 677600 -329.64526 -329.64526 -0.16422895 -0.036844727 -0.26258188 -0.19326024 -329.64526 0 677700 -329.64526 -329.64526 0.034766007 -0.01380453 -0.035006141 0.15310869 -329.64526 0 677800 -329.64526 -329.64526 -0.050336912 -0.00977719 -0.036027404 -0.10520614 -329.64526 0 677875 -329.64526 -329.64526 0.02747096 0.035311898 0.021643801 0.02545718 -329.64526 0 Loop time of 0.675684 on 1 procs for 805 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 = -329.645013194 -329.645261866 -329.645261866 Force two-norm initial, final = 0.256952 6.04798e-05 Force max component initial, final = 0.247951 4.38665e-05 Final line search alpha, max atom move = 1 4.38665e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57417 | 0.57417 | 0.57417 | 0.0 | 84.98 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 2.01 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 3.00 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.12 Other | | 0.06674 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 677875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677875 -329.64293 -329.64293 11.120692 4.297684 -0.78125465 29.845646 -329.64293 0 677900 -329.64294 -329.64294 -0.032697023 -0.040566536 -0.034763886 -0.022760649 -329.64294 0 678000 -329.64295 -329.64295 0.26188843 0.3032892 0.39559794 0.086778156 -329.64295 0 678100 -329.64295 -329.64295 -0.12898555 -0.28911653 0.036401223 -0.13424133 -329.64295 0 678200 -329.64295 -329.64295 0.07318131 0.076948831 0.057648563 0.084946534 -329.64295 0 678300 -329.64295 -329.64295 0.0045563 0.0041033648 0.004497575 0.0050679604 -329.64295 0 678400 -329.64295 -329.64295 0.001511382 0.0020531713 0.001688721 0.00079225381 -329.64295 0 678500 -329.64295 -329.64295 1.2144275e-06 5.0742881e-06 2.8932555e-06 -4.324261e-06 -329.64295 0 678600 -329.64295 -329.64295 -1.4565371e-07 -1.8254326e-08 -9.2966004e-08 -3.257408e-07 -329.64295 0 678633 -329.64295 -329.64295 1.3730481e-07 1.4216011e-07 1.9134683e-07 7.8407478e-08 -329.64295 0 Loop time of 0.656712 on 1 procs for 758 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 = -329.642926728 -329.642945986 -329.642945986 Force two-norm initial, final = 0.0417437 3.75493e-10 Force max component initial, final = 0.0370763 2.37708e-10 Final line search alpha, max atom move = 1 2.37708e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56449 | 0.56449 | 0.56449 | 0.0 | 85.96 Neigh | 0.0053794 | 0.0053794 | 0.0053794 | 0.0 | 0.82 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 2.98 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06627 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 678633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678633 -329.65228 -329.65228 -50.907588 -10.385364 -1.3693727 -140.96803 -329.65228 0 678700 -329.65241 -329.65241 -0.72652897 0.96790949 -2.4824719 -0.6650245 -329.65241 0 678800 -329.65241 -329.65241 -0.03942538 -0.020816517 0.02271973 -0.12017935 -329.65241 0 678900 -329.65241 -329.65241 -0.0095431149 0.27865071 -0.28601356 -0.021266492 -329.65241 0 679000 -329.65241 -329.65241 0.057270135 0.055664189 0.048135935 0.068010279 -329.65241 0 679100 -329.65241 -329.65241 0.0025944187 9.6814923e-05 0.00072562063 0.0069608207 -329.65241 0 679137 -329.65241 -329.65241 -0.0030232614 0.0051473757 -0.00015896757 -0.014058192 -329.65241 0 Loop time of 0.436211 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.652280105 -329.652407566 -329.652407566 Force two-norm initial, final = 0.181905 1.91638e-05 Force max component initial, final = 0.175122 1.74643e-05 Final line search alpha, max atom move = 1 1.74643e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37071 | 0.37071 | 0.37071 | 0.0 | 84.98 Neigh | 0.0085104 | 0.0085104 | 0.0085104 | 0.0 | 1.95 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 3.02 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.0432 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 679137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679137 -329.67274 -329.67274 -98.814835 0.82759351 -2.1251201 -295.14698 -329.67274 0 679200 -329.67328 -329.67328 7.8775497 9.4525052 1.4800882 12.700056 -329.67328 0 679300 -329.67328 -329.67328 0.024438616 -0.055169007 -0.1907187 0.31920356 -329.67328 0 679400 -329.67328 -329.67328 0.1625348 0.23176155 -0.00036723328 0.25621008 -329.67328 0 679500 -329.67328 -329.67328 0.061394171 0.070886913 0.074357118 0.038938481 -329.67328 0 679600 -329.67328 -329.67328 0.025606119 0.038241234 0.016238387 0.022338736 -329.67328 0 679700 -329.67328 -329.67328 -9.416666e-07 3.7173527e-06 9.291281e-06 -1.5833633e-05 -329.67328 0 679800 -329.67328 -329.67328 -6.368379e-08 -2.1891585e-07 -1.4886695e-06 1.516534e-06 -329.67328 0 679829 -329.67328 -329.67328 -4.7876806e-07 -7.7997499e-07 -3.2613952e-07 -3.3018966e-07 -329.67328 0 Loop time of 0.599592 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 = -329.672742632 -329.673283408 -329.673283408 Force two-norm initial, final = 0.378967 1.15244e-09 Force max component initial, final = 0.366638 9.68805e-10 Final line search alpha, max atom move = 1 9.68805e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5015 | 0.5015 | 0.5015 | 0.0 | 83.64 Neigh | 0.021298 | 0.021298 | 0.021298 | 0.0 | 3.55 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 3.06 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.0576 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 679829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679829 -329.7037 -329.7037 -135.77743 32.475159 -3.9839662 -435.82348 -329.7037 0 679900 -329.70489 -329.70489 11.243364 13.048528 15.122482 5.5590812 -329.70489 0 680000 -329.7049 -329.7049 0.12604586 0.24899682 -0.18412979 0.31327055 -329.7049 0 680100 -329.7049 -329.7049 0.39384386 0.58576761 0.014134713 0.58162925 -329.7049 0 680200 -329.7049 -329.7049 -0.20052011 -0.17833916 -0.32159881 -0.10162235 -329.7049 0 680300 -329.7049 -329.7049 -0.0021540192 -0.0027405417 -0.0015075192 -0.0022139966 -329.7049 0 680400 -329.7049 -329.7049 1.083468e-06 1.5336274e-05 -4.2569028e-06 -7.8289677e-06 -329.7049 0 680500 -329.7049 -329.7049 5.9758926e-06 6.8771237e-06 4.5858111e-06 6.464743e-06 -329.7049 0 680600 -329.7049 -329.7049 -2.5198653e-08 -7.0629475e-08 1.3036007e-08 -1.800249e-08 -329.7049 0 680614 -329.7049 -329.7049 -9.5550009e-08 -5.8007006e-08 -1.3930237e-07 -8.9340649e-08 -329.7049 0 Loop time of 0.651942 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.70369619 -329.704904243 -329.704904243 Force two-norm initial, final = 0.560926 2.21528e-10 Force max component initial, final = 0.54134 1.73006e-10 Final line search alpha, max atom move = 1 1.73006e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54756 | 0.54756 | 0.54756 | 0.0 | 83.99 Neigh | 0.021475 | 0.021475 | 0.021475 | 0.0 | 3.29 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 3.04 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.11 Other | | 0.06217 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 680614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680614 -329.74463 -329.74463 -176.50126 55.145343 -9.4385892 -575.21053 -329.74463 0 680700 -329.74675 -329.74675 7.8855499 16.95873 12.51811 -5.82019 -329.74675 0 680800 -329.74678 -329.74678 -5.3965249 -2.3998671 -5.0003904 -8.7893171 -329.74678 0 680900 -329.74678 -329.74678 -0.24002286 -0.14370169 -0.010559109 -0.56580777 -329.74678 0 681000 -329.74678 -329.74678 -0.78167962 -1.019345 -0.46693402 -0.85875986 -329.74678 0 681100 -329.74678 -329.74678 -0.05942099 -0.13625057 -0.068260499 0.026248101 -329.74678 0 681139 -329.74678 -329.74678 -0.003392486 -0.010706144 -0.0089722666 0.0095009528 -329.74678 0 Loop time of 0.426672 on 1 procs for 525 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 = -329.74462593 -329.746776055 -329.746776055 Force two-norm initial, final = 0.741423 2.19123e-05 Force max component initial, final = 0.714383 1.32931e-05 Final line search alpha, max atom move = 1 1.32931e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35164 | 0.35164 | 0.35164 | 0.0 | 82.41 Neigh | 0.021898 | 0.021898 | 0.021898 | 0.0 | 5.13 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 3.08 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.11 Other | | 0.03942 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681139 -329.79553 -329.79553 -229.90454 52.22379 -21.924668 -720.01273 -329.79553 0 681200 -329.7989 -329.7989 -24.992724 -37.455123 -14.479017 -23.044031 -329.7989 0 681300 -329.79896 -329.79896 -0.41705324 -0.24603654 -0.055799032 -0.94932414 -329.79896 0 681400 -329.79896 -329.79896 0.22580698 0.6613079 -0.35425067 0.37036373 -329.79896 0 681500 -329.79896 -329.79896 0.00020341967 0.015192609 -0.0016396594 -0.01294269 -329.79896 0 681600 -329.79896 -329.79896 0.0011863176 0.010017266 0.0031516945 -0.0096100076 -329.79896 0 681700 -329.79896 -329.79896 0.00070176188 0.00080525279 0.0009199344 0.00038009844 -329.79896 0 681800 -329.79896 -329.79896 5.6955453e-06 4.357146e-06 6.9389964e-06 5.7904937e-06 -329.79896 0 681863 -329.79896 -329.79896 -3.5048718e-08 -7.8151946e-07 -2.3323656e-06 3.0087389e-06 -329.79896 0 Loop time of 0.628111 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 = energy tolerance Energy initial, next-to-last, final = -329.795533632 -329.798957819 -329.798957819 Force two-norm initial, final = 0.926143 4.9188e-09 Force max component initial, final = 0.894074 3.7365e-09 Final line search alpha, max atom move = 1 3.7365e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51457 | 0.51457 | 0.51457 | 0.0 | 81.92 Neigh | 0.033225 | 0.033225 | 0.033225 | 0.0 | 5.29 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 3.16 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.12 Other | | 0.0596 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681863 -329.85695 -329.85695 -287.21733 34.217 -35.562139 -860.30684 -329.85695 0 681900 -329.86176 -329.86176 34.320814 -16.397005 83.9523 35.407146 -329.86176 0 682000 -329.86197 -329.86197 18.921619 15.981428 14.988223 25.795208 -329.86197 0 682100 -329.86198 -329.86198 -0.15095581 -0.49669152 0.22042714 -0.17660306 -329.86198 0 682200 -329.86198 -329.86198 -0.093764572 -0.050182454 -0.074029704 -0.15708156 -329.86198 0 682300 -329.86198 -329.86198 -0.22038579 -0.26133628 -0.28959747 -0.11022363 -329.86198 0 682400 -329.86198 -329.86198 0.0053815026 0.014150941 0.020292299 -0.018298732 -329.86198 0 682500 -329.86198 -329.86198 0.0026997927 -0.011703147 -0.029731337 0.049533862 -329.86198 0 682522 -329.86198 -329.86198 -0.022264838 -0.029328987 -0.037576519 0.00011099091 -329.86198 0 Loop time of 0.549899 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856946576 -329.861978436 -329.861978436 Force two-norm initial, final = 1.10482 6.09435e-05 Force max component initial, final = 1.06806 4.66384e-05 Final line search alpha, max atom move = 1 4.66384e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45271 | 0.45271 | 0.45271 | 0.0 | 82.33 Neigh | 0.027918 | 0.027918 | 0.027918 | 0.0 | 5.08 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.13 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.0513 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682522 -329.92936 -329.92936 -335.50262 18.045421 -44.575047 -979.97824 -329.92936 0 682600 -329.93605 -329.93605 -5.0824304 -1.0479566 -3.9373634 -10.261971 -329.93605 0 682700 -329.93611 -329.93611 1.7621571 1.3088411 2.888916 1.0887141 -329.93611 0 682800 -329.93611 -329.93611 0.74962547 2.1220405 0.62687225 -0.50003631 -329.93611 0 682900 -329.93611 -329.93611 -0.1377968 -0.096977437 -0.15763695 -0.15877602 -329.93611 0 682978 -329.93611 -329.93611 -0.025209698 -0.0041690733 -0.023293552 -0.048166468 -329.93611 0 Loop time of 0.400358 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929356333 -329.936111864 -329.936111864 Force two-norm initial, final = 1.25832 7.2039e-05 Force max component initial, final = 1.21629 5.979e-05 Final line search alpha, max atom move = 1 5.979e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31831 | 0.31831 | 0.31831 | 0.0 | 79.51 Neigh | 0.032059 | 0.032059 | 0.032059 | 0.0 | 8.01 Comm | 0.013023 | 0.013023 | 0.013023 | 0.0 | 3.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.11 Other | | 0.03643 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682978 -330.01185 -330.01185 -368.098 8.6767089 -49.475224 -1063.4955 -330.01185 0 683000 -330.01939 -330.01939 127.04306 46.126457 209.9755 125.02723 -330.01939 0 683100 -330.02006 -330.02006 -0.19094053 -6.9459226 17.716422 -11.34332 -330.02006 0 683200 -330.02009 -330.02009 -5.1413565 -6.1483294 -4.2655281 -5.0102121 -330.02009 0 683300 -330.02009 -330.02009 0.60618703 1.3097721 0.81385538 -0.30506639 -330.02009 0 683400 -330.02009 -330.02009 -0.013704273 0.012868684 0.044642077 -0.098623579 -330.02009 0 683500 -330.02009 -330.02009 -0.00078475392 0.00028453946 -0.003503075 0.0008642738 -330.02009 0 683600 -330.02009 -330.02009 3.4441032e-05 -0.00028010667 -0.00054616321 0.00092959298 -330.02009 0 683700 -330.02009 -330.02009 -6.0895849e-06 -3.1176364e-05 1.8500653e-05 -5.5930438e-06 -330.02009 0 683800 -330.02009 -330.02009 -5.2018415e-09 -7.172063e-09 -1.0249863e-08 1.8164017e-09 -330.02009 0 683851 -330.02009 -330.02009 6.6690552e-09 5.1961553e-09 5.9122587e-09 8.8987516e-09 -330.02009 0 Loop time of 0.726644 on 1 procs for 873 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 = -330.011851647 -330.020085769 -330.020085769 Force two-norm initial, final = 1.36646 1.56679e-11 Force max component initial, final = 1.31953 1.10431e-11 Final line search alpha, max atom move = 1 1.10431e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60259 | 0.60259 | 0.60259 | 0.0 | 82.93 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 4.56 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 3.09 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.12 Other | | 0.06741 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683851 -330.10129 -330.10129 -376.34679 4.7585282 -39.797458 -1094.0015 -330.10129 0 683900 -330.11027 -330.11027 -5.1807486 8.1472492 -2.7875595 -20.901936 -330.11027 0 684000 -330.11051 -330.11051 -0.1300829 -0.10319651 0.18043531 -0.4674875 -330.11051 0 684100 -330.11052 -330.11052 -1.0533783 1.8505636 -2.9866632 -2.0240352 -330.11052 0 684200 -330.11052 -330.11052 -0.93742303 -1.3547504 0.32575062 -1.7832693 -330.11052 0 684300 -330.11052 -330.11052 -0.21874135 -0.37678362 -0.18914124 -0.090299194 -330.11052 0 684400 -330.11052 -330.11052 -0.030851939 -0.0014316246 -0.10361174 0.012487552 -330.11052 0 684500 -330.11052 -330.11052 -0.012972516 -0.034089257 0.0069807982 -0.01180909 -330.11052 0 684600 -330.11052 -330.11052 -0.024672026 -0.017567146 -0.032448586 -0.024000346 -330.11052 0 684700 -330.11052 -330.11052 4.2419695e-07 -4.5924556e-05 -2.4435974e-05 7.1633122e-05 -330.11052 0 684800 -330.11052 -330.11052 -2.5475439e-06 -5.008583e-06 -3.7234414e-06 1.0893927e-06 -330.11052 0 684899 -330.11052 -330.11052 1.036622e-09 5.6231037e-08 1.2387204e-08 -6.5508375e-08 -330.11052 0 Loop time of 0.899314 on 1 procs for 1048 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.10129002 -330.110522094 -330.110522094 Force two-norm initial, final = 1.40758 1.12393e-10 Force max component initial, final = 1.35692 8.12696e-11 Final line search alpha, max atom move = 1 8.12696e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74607 | 0.74607 | 0.74607 | 0.0 | 82.96 Neigh | 0.038922 | 0.038922 | 0.038922 | 0.0 | 4.33 Comm | 0.02761 | 0.02761 | 0.02761 | 0.0 | 3.07 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.12 Other | | 0.08545 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 99 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 : 684899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684899 -330.19267 -330.19267 -379.59325 -25.313706 -33.21042 -1080.2556 -330.19267 0 684900 -330.19315 -330.19315 298.90412 459.12748 446.97207 -9.3871837 -330.19315 0 685000 -330.20227 -330.20227 2.1274007 6.7552796 -2.4677905 2.0947131 -330.20227 0 685100 -330.20228 -330.20228 -0.7949596 -2.9563885 1.1913805 -0.61987087 -330.20228 0 685200 -330.20228 -330.20228 -0.52749148 -1.6161802 -1.1097833 1.1434891 -330.20228 0 685300 -330.20228 -330.20228 0.020551552 0.020804183 0.025232057 0.015618417 -330.20228 0 685400 -330.20228 -330.20228 -0.0039466787 -0.0066937036 -0.0067975128 0.0016511802 -330.20228 0 685500 -330.20228 -330.20228 -1.170315e-05 3.0973138e-05 -7.9682541e-06 -5.8114333e-05 -330.20228 0 685521 -330.20228 -330.20228 7.5715244e-05 9.6425818e-05 8.4795523e-05 4.592439e-05 -330.20228 0 Loop time of 0.525103 on 1 procs for 622 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 = -330.192666403 -330.202283144 -330.202283144 Force two-norm initial, final = 1.39231 1.75655e-07 Force max component initial, final = 1.33943 1.19493e-07 Final line search alpha, max atom move = 1 1.19493e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42749 | 0.42749 | 0.42749 | 0.0 | 81.41 Neigh | 0.032783 | 0.032783 | 0.032783 | 0.0 | 6.24 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 3.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.11 Other | | 0.04774 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 79 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 : 685521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685521 -330.27993 -330.27993 -365.69235 -69.988077 -18.165215 -1008.9238 -330.27993 0 685600 -330.28895 -330.28895 7.4030527 6.2197896 2.7687143 13.220654 -330.28895 0 685700 -330.28901 -330.28901 5.1686341 3.0874367 7.1197421 5.2987237 -330.28901 0 685800 -330.28902 -330.28902 1.7801647 -0.31262861 4.1818169 1.4713058 -330.28902 0 685900 -330.28902 -330.28902 0.45050174 0.90708812 0.09037994 0.35403717 -330.28902 0 686000 -330.28902 -330.28902 0.13854957 0.2690401 0.073205111 0.073403501 -330.28902 0 686100 -330.28902 -330.28902 -0.090095769 -0.033744332 -0.24972656 0.013183589 -330.28902 0 686200 -330.28902 -330.28902 0.0018553025 -0.00030498984 0.015955463 -0.010084566 -330.28902 0 686300 -330.28902 -330.28902 -0.023774816 -0.018230264 -0.021623746 -0.031470437 -330.28902 0 686332 -330.28902 -330.28902 -0.0035715565 -0.0048741529 -0.0084876837 0.002647167 -330.28902 0 Loop time of 0.713514 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279934737 -330.289017801 -330.289017801 Force two-norm initial, final = 1.30472 1.27577e-05 Force max component initial, final = 1.25059 1.05173e-05 Final line search alpha, max atom move = 1 1.05173e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58252 | 0.58252 | 0.58252 | 0.0 | 81.64 Neigh | 0.040408 | 0.040408 | 0.040408 | 0.0 | 5.66 Comm | 0.022608 | 0.022608 | 0.022608 | 0.0 | 3.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.12 Other | | 0.067 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686332 -330.35584 -330.35584 -319.23489 -110.98871 11.730231 -858.4462 -330.35584 0 686400 -330.36305 -330.36305 19.985779 17.991183 81.724425 -39.758272 -330.36305 0 686500 -330.36314 -330.36314 5.5503879 7.535438 -0.54492874 9.6606545 -330.36314 0 686600 -330.36314 -330.36314 -0.51490387 -0.081338493 -0.9765952 -0.48677793 -330.36314 0 686700 -330.36314 -330.36314 0.021156604 0.09106445 -0.032665081 0.0050704438 -330.36314 0 686800 -330.36314 -330.36314 0.056175847 0.13310466 -0.081620658 0.11704354 -330.36314 0 686900 -330.36314 -330.36314 0.014859994 0.012580075 0.0091430277 0.02285688 -330.36314 0 687000 -330.36314 -330.36314 0.001934596 0.0018782556 0.0024708739 0.0014546585 -330.36314 0 687061 -330.36314 -330.36314 4.795386e-06 8.4558373e-05 0.00041450425 -0.00048467646 -330.36314 0 Loop time of 0.630002 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355840963 -330.363142989 -330.363142989 Force two-norm initial, final = 1.11793 8.09093e-07 Force max component initial, final = 1.06374 6.00732e-07 Final line search alpha, max atom move = 1 6.00732e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50989 | 0.50989 | 0.50989 | 0.0 | 80.94 Neigh | 0.041109 | 0.041109 | 0.041109 | 0.0 | 6.53 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 3.18 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Other | | 0.05819 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687061 -330.41236 -330.41236 -228.5453 -134.20347 51.387549 -602.81998 -330.41236 0 687100 -330.41631 -330.41631 -52.592689 -92.738616 -46.684249 -18.355203 -330.41631 0 687200 -330.41653 -330.41653 12.571469 12.18007 18.223889 7.3104492 -330.41653 0 687300 -330.41653 -330.41653 -0.35186436 -0.067646963 -0.39582588 -0.59212025 -330.41653 0 687400 -330.41653 -330.41653 -0.53655201 0.077180116 -0.68433346 -1.0025027 -330.41653 0 687500 -330.41653 -330.41653 0.14727921 0.082806177 0.044574871 0.31445657 -330.41653 0 687600 -330.41653 -330.41653 -0.020662396 -0.0089441906 -0.011477499 -0.041565497 -330.41653 0 687620 -330.41653 -330.41653 -0.047366046 0.0090293648 -0.081807163 -0.06932034 -330.41653 0 Loop time of 0.497259 on 1 procs for 559 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 = -330.412361632 -330.416534649 -330.416534649 Force two-norm initial, final = 0.800551 0.000139113 Force max component initial, final = 0.746783 0.000101308 Final line search alpha, max atom move = 1 0.000101308 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 80.03 Neigh | 0.036578 | 0.036578 | 0.036578 | 0.0 | 7.36 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 3.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.04593 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 93 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 : 687620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687620 -330.44322 -330.44322 -92.293651 -126.04524 100.501 -251.33672 -330.44322 0 687700 -330.44414 -330.44414 1.3032585 -2.162649 8.9528369 -2.8804123 -330.44414 0 687800 -330.44416 -330.44416 2.2912711 2.5439528 -2.0586336 6.3884941 -330.44416 0 687900 -330.44416 -330.44416 0.79726803 -0.55821395 2.0252193 0.92479873 -330.44416 0 688000 -330.44416 -330.44416 0.97867083 2.1382644 0.8489108 -0.051162705 -330.44416 0 688100 -330.44416 -330.44416 -0.2702724 -0.18734424 -0.78052142 0.15704847 -330.44416 0 688200 -330.44416 -330.44416 0.16995171 0.31970678 -0.010340236 0.20048858 -330.44416 0 688300 -330.44416 -330.44416 0.053327115 -0.074507405 0.18211459 0.052374157 -330.44416 0 688400 -330.44416 -330.44416 4.7592102e-07 -0.0015269675 -2.6487999e-05 0.0015548833 -330.44416 0 688415 -330.44416 -330.44416 -0.00012201246 0.0039974257 -0.0027159651 -0.001647498 -330.44416 0 Loop time of 0.660368 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443218004 -330.444164082 -330.444164082 Force two-norm initial, final = 0.384242 7.19541e-06 Force max component initial, final = 0.311293 4.95097e-06 Final line search alpha, max atom move = 1 4.95097e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55181 | 0.55181 | 0.55181 | 0.0 | 83.56 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 3.89 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 3.02 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.12 Other | | 0.06197 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 688415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688415 -330.44611 -330.44611 62.053294 -116.73428 162.29827 140.59588 -330.44611 0 688500 -330.44641 -330.44641 -0.51922728 -2.8802217 0.069410807 1.253129 -330.44641 0 688600 -330.44641 -330.44641 0.55970921 2.4841378 0.030885186 -0.83589532 -330.44641 0 688700 -330.44641 -330.44641 0.09876109 -0.031026299 0.43863804 -0.11132847 -330.44641 0 688800 -330.44641 -330.44641 0.057520296 0.10880937 0.040481523 0.023269992 -330.44641 0 688900 -330.44641 -330.44641 0.01055093 0.0046753847 0.010300766 0.01667664 -330.44641 0 689000 -330.44641 -330.44641 2.4341022e-05 0.00016582759 1.5025136e-05 -0.00010782966 -330.44641 0 689100 -330.44641 -330.44641 8.2207837e-07 8.3798869e-06 -8.8671698e-06 2.9535181e-06 -330.44641 0 689200 -330.44641 -330.44641 9.5307604e-09 7.7315021e-09 -2.8219447e-08 4.9080226e-08 -330.44641 0 689300 -330.44641 -330.44641 2.5159879e-09 -1.9465506e-09 6.9842281e-09 2.5102862e-09 -330.44641 0 689325 -330.44641 -330.44641 -8.8248421e-10 -1.3735272e-10 -1.7092852e-09 -8.0081475e-10 -330.44641 0 Loop time of 0.748982 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 = -330.446107408 -330.446407924 -330.446407924 Force two-norm initial, final = 0.309201 3.51065e-12 Force max component initial, final = 0.200996 2.11655e-12 Final line search alpha, max atom move = 1 2.11655e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63918 | 0.63918 | 0.63918 | 0.0 | 85.34 Neigh | 0.013406 | 0.013406 | 0.013406 | 0.0 | 1.79 Comm | 0.022386 | 0.022386 | 0.022386 | 0.0 | 2.99 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.12 Other | | 0.07291 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 689325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689325 -330.42442 -330.42442 173.04047 -132.37716 209.95455 441.54403 -330.42442 0 689400 -330.42608 -330.42608 -1.1303874 -0.63652764 -2.691101 -0.063533451 -330.42608 0 689500 -330.4261 -330.4261 0.13239991 0.22770697 0.1493875 0.02010526 -330.4261 0 689600 -330.4261 -330.4261 -0.006100552 0.14209154 -0.20818573 0.047792531 -330.4261 0 689700 -330.4261 -330.4261 0.02968245 -0.20576136 0.30334894 -0.0085402283 -330.4261 0 689800 -330.4261 -330.4261 0.0028969293 0.0086791222 -0.0087893104 0.008800976 -330.4261 0 689900 -330.4261 -330.4261 0.01182565 0.018631566 0.0054583748 0.011387011 -330.4261 0 690000 -330.4261 -330.4261 0.0099790822 0.0090100977 0.0074382634 0.013488886 -330.4261 0 690100 -330.4261 -330.4261 -0.00069068137 -0.00076245273 -0.00064267952 -0.00066691185 -330.4261 0 690200 -330.4261 -330.4261 9.9558662e-09 -1.5541854e-07 -1.2688346e-07 3.121696e-07 -330.4261 0 690300 -330.4261 -330.4261 2.2680964e-09 2.6718725e-09 2.2206589e-09 1.9117577e-09 -330.4261 0 690312 -330.4261 -330.4261 1.2857698e-08 -2.8171435e-08 2.0618656e-08 4.6125871e-08 -330.4261 0 Loop time of 0.86027 on 1 procs for 987 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 = -330.424419816 -330.426096984 -330.426096984 Force two-norm initial, final = 0.648292 7.60572e-11 Force max component initial, final = 0.546849 5.71198e-11 Final line search alpha, max atom move = 1 5.71198e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72147 | 0.72147 | 0.72147 | 0.0 | 83.87 Neigh | 0.027575 | 0.027575 | 0.027575 | 0.0 | 3.21 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 3.05 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.12 Other | | 0.08373 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690312 -330.38659 -330.38659 219.76133 -154.59114 221.87158 592.00355 -330.38659 0 690400 -330.38937 -330.38937 -0.96124076 -0.29882444 -1.9174253 -0.66747257 -330.38937 0 690500 -330.38939 -330.38939 0.94541148 0.61061688 1.0107106 1.214907 -330.38939 0 690600 -330.38939 -330.38939 0.002052824 0.015063199 -0.029499336 0.020594609 -330.38939 0 690700 -330.38939 -330.38939 0.00015603869 0.0012864981 -0.0015659185 0.00074753652 -330.38939 0 690800 -330.38939 -330.38939 8.748212e-06 3.3510967e-05 1.3062301e-05 -2.0328632e-05 -330.38939 0 690900 -330.38939 -330.38939 -1.1189709e-07 -5.2625407e-09 -1.4950915e-07 -1.8091959e-07 -330.38939 0 690907 -330.38939 -330.38939 -3.2626955e-09 -4.5239696e-08 -5.3362495e-08 8.8814105e-08 -330.38939 0 Loop time of 0.519568 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.386593375 -330.389387139 -330.389387139 Force two-norm initial, final = 0.835308 1.52709e-10 Force max component initial, final = 0.73328 1.09991e-10 Final line search alpha, max atom move = 1 1.09991e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42848 | 0.42848 | 0.42848 | 0.0 | 82.47 Neigh | 0.024249 | 0.024249 | 0.024249 | 0.0 | 4.67 Comm | 0.016261 | 0.016261 | 0.016261 | 0.0 | 3.13 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.12 Other | | 0.04983 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 690907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690907 -330.34013 -330.34013 231.91587 -163.29955 214.02201 645.02514 -330.34013 0 691000 -330.3433 -330.3433 -5.7397847 -10.320667 -0.52694228 -6.3717452 -330.3433 0 691100 -330.3433 -330.3433 -0.37293749 -0.041910943 -0.4781864 -0.59871514 -330.3433 0 691200 -330.3433 -330.3433 -0.61006104 0.35403563 -0.89455935 -1.2896594 -330.3433 0 691300 -330.3433 -330.3433 0.0056119658 0.020395731 0.0093861305 -0.012945965 -330.3433 0 691363 -330.3433 -330.3433 -0.0024771456 0.018189977 -0.018344028 -0.0072773851 -330.3433 0 Loop time of 0.404157 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340130541 -330.343302895 -330.343302895 Force two-norm initial, final = 0.897679 3.58147e-05 Force max component initial, final = 0.799067 2.27251e-05 Final line search alpha, max atom move = 1 2.27251e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32739 | 0.32739 | 0.32739 | 0.0 | 81.01 Neigh | 0.025204 | 0.025204 | 0.025204 | 0.0 | 6.24 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 3.18 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.03817 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 691363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691363 -330.29103 -330.29103 223.71569 -154.57753 192.66327 633.06133 -330.29103 0 691400 -330.29393 -330.29393 -8.481649 -33.395153 0.093828727 7.8563774 -330.29393 0 691500 -330.29403 -330.29403 -0.15875627 2.3587856 -2.791587 -0.043467419 -330.29403 0 691600 -330.29403 -330.29403 0.8792889 1.00018 1.5929246 0.044762156 -330.29403 0 691700 -330.29403 -330.29403 0.12216008 -0.035417232 0.46218663 -0.060289156 -330.29403 0 691800 -330.29403 -330.29403 0.08048857 -0.15122699 0.25419329 0.13849941 -330.29403 0 691900 -330.29403 -330.29403 0.0041407591 0.0078289444 0.0022265885 0.0023667443 -330.29403 0 692000 -330.29403 -330.29403 0.0015901668 0.001850559 0.00051208104 0.0024078604 -330.29403 0 692100 -330.29403 -330.29403 -0.00018491706 -0.0013377113 -0.0010543567 0.0018373168 -330.29403 0 692195 -330.29403 -330.29403 -1.215837e-05 -1.5284239e-05 -5.758689e-06 -1.5432183e-05 -330.29403 0 Loop time of 0.712188 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 = -330.291033922 -330.294031403 -330.294031403 Force two-norm initial, final = 0.873069 3.77956e-08 Force max component initial, final = 0.784359 1.91175e-08 Final line search alpha, max atom move = 1 1.91175e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5938 | 0.5938 | 0.5938 | 0.0 | 83.38 Neigh | 0.027055 | 0.027055 | 0.027055 | 0.0 | 3.80 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 3.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.12 Other | | 0.06849 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692195 -330.24419 -330.24419 204.01178 -123.51205 164.35222 571.19519 -330.24419 0 692200 -330.24582 -330.24582 -280.39754 -88.802172 -328.27411 -424.11634 -330.24582 0 692300 -330.24658 -330.24658 0.85608033 8.8576156 -1.3138103 -4.9755644 -330.24658 0 692400 -330.24659 -330.24659 0.52885811 1.0464428 1.1507073 -0.61057568 -330.24659 0 692500 -330.24659 -330.24659 -0.64488184 0.12981616 -0.96501471 -1.099447 -330.24659 0 692600 -330.24659 -330.24659 -0.034852938 -0.029119276 -0.027654753 -0.047784786 -330.24659 0 692700 -330.24659 -330.24659 0.0014649487 -0.0026232242 0.0087266905 -0.0017086202 -330.24659 0 692800 -330.24659 -330.24659 9.3449325e-06 3.2157739e-06 -0.00011367212 0.00013849114 -330.24659 0 692900 -330.24659 -330.24659 6.0700502e-08 4.9376705e-08 5.7789287e-08 7.4935515e-08 -330.24659 0 692961 -330.24659 -330.24659 3.5727887e-07 3.4906794e-07 4.0687859e-07 3.1589008e-07 -330.24659 0 Loop time of 0.64189 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 = -330.244189508 -330.246590141 -330.246590141 Force two-norm initial, final = 0.780332 7.74709e-10 Force max component initial, final = 0.707814 5.0423e-10 Final line search alpha, max atom move = 1 5.0423e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53494 | 0.53494 | 0.53494 | 0.0 | 83.34 Neigh | 0.024942 | 0.024942 | 0.024942 | 0.0 | 3.89 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.12 Other | | 0.06138 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 692961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692961 -330.20323 -330.20323 181.11899 -73.587407 135.03045 481.91394 -330.20323 0 693000 -330.20485 -330.20485 21.423323 9.1189945 57.705168 -2.554194 -330.20485 0 693100 -330.20491 -330.20491 0.21511557 -0.26410796 0.59695031 0.31250437 -330.20491 0 693200 -330.20491 -330.20491 0.18547477 0.11362685 0.056966431 0.38583102 -330.20491 0 693300 -330.20491 -330.20491 -0.54944932 -0.47047102 -0.4611335 -0.71674343 -330.20491 0 693400 -330.20491 -330.20491 -0.081988715 -0.057542593 -0.086728416 -0.10169514 -330.20491 0 693457 -330.20491 -330.20491 0.004300776 0.005773363 0.0011804413 0.0059485238 -330.20491 0 Loop time of 0.415868 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 = -330.203232937 -330.204908276 -330.204908276 Force two-norm initial, final = 0.650642 1.09367e-05 Force max component initial, final = 0.597262 7.37169e-06 Final line search alpha, max atom move = 1 7.37169e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34097 | 0.34097 | 0.34097 | 0.0 | 81.99 Neigh | 0.02246 | 0.02246 | 0.02246 | 0.0 | 5.40 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 3.13 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.12 Other | | 0.03883 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 693457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693457 -330.17085 -330.17085 147.73721 -26.052875 100.08807 369.17643 -330.17085 0 693500 -330.17181 -330.17181 -27.141778 -22.770411 -54.644774 -4.0101479 -330.17181 0 693600 -330.17185 -330.17185 -0.90609466 -3.206656 -0.085962731 0.57433475 -330.17185 0 693700 -330.17185 -330.17185 0.26050927 0.018829482 0.89100973 -0.12831139 -330.17185 0 693800 -330.17185 -330.17185 0.029013143 -0.12881903 0.047541734 0.16831673 -330.17185 0 693900 -330.17185 -330.17185 0.014030413 -0.002961857 0.011181055 0.033872041 -330.17185 0 694000 -330.17185 -330.17185 0.009965951 0.012935824 0.007332695 0.0096293337 -330.17185 0 694100 -330.17185 -330.17185 0.0030077045 0.0095836897 0.0024983872 -0.0030589634 -330.17185 0 694200 -330.17185 -330.17185 0.00016293702 -0.0043933747 -0.00097628488 0.0058584707 -330.17185 0 694300 -330.17185 -330.17185 -3.4704627e-05 -1.9806529e-05 -2.8365987e-05 -5.5941365e-05 -330.17185 0 694400 -330.17185 -330.17185 -2.2301853e-08 -2.6951392e-07 3.0142683e-07 -9.8818466e-08 -330.17185 0 694421 -330.17185 -330.17185 -3.0830806e-08 -3.3792286e-08 -3.7265992e-08 -2.143414e-08 -330.17185 0 Loop time of 0.839166 on 1 procs for 964 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.170853398 -330.17185018 -330.17185018 Force two-norm initial, final = 0.493613 7.44698e-11 Force max component initial, final = 0.457597 4.61962e-11 Final line search alpha, max atom move = 1 4.61962e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7018 | 0.7018 | 0.7018 | 0.0 | 83.63 Neigh | 0.028811 | 0.028811 | 0.028811 | 0.0 | 3.43 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 3.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.12 Other | | 0.0816 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694421 -330.14879 -330.14879 101.55518 4.0372936 61.693987 238.93425 -330.14879 0 694500 -330.14922 -330.14922 -2.3495613 -2.5827112 -4.258995 -0.20697781 -330.14922 0 694600 -330.14922 -330.14922 -0.87803797 -1.8706133 0.18559675 -0.94909734 -330.14922 0 694700 -330.14922 -330.14922 -0.76132977 -1.1967045 -1.2085612 0.12127632 -330.14922 0 694800 -330.14922 -330.14922 -0.021819848 0.030786302 0.064096303 -0.16034215 -330.14922 0 694900 -330.14922 -330.14922 -0.1128929 0.15923399 -0.14865466 -0.34925803 -330.14922 0 695000 -330.14922 -330.14922 -0.017174073 -0.020909559 -0.044133517 0.013520858 -330.14922 0 695100 -330.14922 -330.14922 -0.0036468326 0.00081092119 -0.0037169557 -0.0080344632 -330.14922 0 695200 -330.14922 -330.14922 -1.2552663e-06 -2.2847197e-05 -1.521664e-05 3.4298038e-05 -330.14922 0 695202 -330.14922 -330.14922 -4.3215631e-06 -3.6571119e-06 -5.0740706e-06 -4.2335067e-06 -330.14922 0 Loop time of 0.672107 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.148788345 -330.149219337 -330.149219337 Force two-norm initial, final = 0.318168 1.34356e-08 Force max component initial, final = 0.296195 6.29063e-09 Final line search alpha, max atom move = 1 6.29063e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56672 | 0.56672 | 0.56672 | 0.0 | 84.32 Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.68 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.12 Other | | 0.06612 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 695202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695202 -330.1379 -330.1379 42.703531 7.4679632 22.958727 97.683903 -330.1379 0 695300 -330.13798 -330.13798 0.4006633 0.50085607 0.66457024 0.036563578 -330.13798 0 695400 -330.13798 -330.13798 0.18702365 0.089387152 0.38496674 0.086717074 -330.13798 0 695500 -330.13798 -330.13798 0.019430602 -0.022809027 0.048992782 0.032108051 -330.13798 0 695600 -330.13798 -330.13798 -0.0018114878 -0.00044242681 0.00033761002 -0.0053296465 -330.13798 0 695700 -330.13798 -330.13798 0.00017913494 0.00014615259 0.00013067283 0.0002605794 -330.13798 0 695796 -330.13798 -330.13798 -1.2479714e-07 2.5380083e-07 3.6217153e-07 -9.9036379e-07 -330.13798 0 Loop time of 0.494984 on 1 procs for 594 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 = -330.137897589 -330.137981256 -330.137981256 Force two-norm initial, final = 0.13051 1.43546e-09 Force max component initial, final = 0.121104 1.2278e-09 Final line search alpha, max atom move = 1 1.2278e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42145 | 0.42145 | 0.42145 | 0.0 | 85.14 Neigh | 0.0086155 | 0.0086155 | 0.0086155 | 0.0 | 1.74 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.04917 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695796 -330.13847 -330.13847 -24.672785 -10.737408 -15.489874 -47.791074 -330.13847 0 695800 -330.13848 -330.13848 -49.638096 -85.278566 -61.41229 -2.2234337 -330.13848 0 695900 -330.13849 -330.13849 0.18505354 0.021445383 -0.14399941 0.67771464 -330.13849 0 696000 -330.13849 -330.13849 -0.69294974 -0.26755244 -1.0953879 -0.71590882 -330.13849 0 696100 -330.13849 -330.13849 -0.0088750615 -0.071201854 -0.26250207 0.30707874 -330.13849 0 696200 -330.13849 -330.13849 -0.011524259 -0.04631044 -0.027060986 0.038798649 -330.13849 0 696300 -330.13849 -330.13849 -0.0011616105 -0.0012536273 -0.0015230826 -0.0007081214 -330.13849 0 696400 -330.13849 -330.13849 -4.3797548e-05 0.00023724823 -0.00010374879 -0.00026489208 -330.13849 0 696500 -330.13849 -330.13849 -1.6926845e-08 2.7273585e-06 -2.0419304e-06 -7.3620859e-07 -330.13849 0 696556 -330.13849 -330.13849 -4.1908354e-08 -8.9425085e-08 -5.5361984e-08 1.9062009e-08 -330.13849 0 Loop time of 0.620385 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138466288 -330.13849475 -330.13849475 Force two-norm initial, final = 0.0674101 2.54035e-10 Force max component initial, final = 0.0592513 1.10867e-10 Final line search alpha, max atom move = 1 1.10867e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53402 | 0.53402 | 0.53402 | 0.0 | 86.08 Neigh | 0.0047131 | 0.0047131 | 0.0047131 | 0.0 | 0.76 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.04 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.06187 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 696556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696556 -330.1504 -330.1504 -86.729702 -18.835509 -52.905844 -188.44775 -330.1504 0 696600 -330.15067 -330.15067 4.6529442 6.3017746 4.1081322 3.5489257 -330.15067 0 696700 -330.15068 -330.15068 -0.97031229 0.2301315 -1.5533786 -1.5876898 -330.15068 0 696800 -330.15068 -330.15068 -0.64709423 0.044843239 -1.4596057 -0.52652017 -330.15068 0 696900 -330.15068 -330.15068 -0.18076343 0.11906409 -0.46156869 -0.19978568 -330.15068 0 697000 -330.15068 -330.15068 -0.0045481636 0.0029188425 -0.029575979 0.013012646 -330.15068 0 697100 -330.15068 -330.15068 -2.5182934e-05 0.00013293804 4.0411269e-06 -0.00021252797 -330.15068 0 697200 -330.15068 -330.15068 1.3115593e-05 3.8640898e-05 7.548838e-05 -7.4782499e-05 -330.15068 0 697270 -330.15068 -330.15068 4.8984468e-06 6.1577125e-06 3.5661572e-06 4.9714707e-06 -330.15068 0 Loop time of 0.603859 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 = energy tolerance Energy initial, next-to-last, final = -330.150401425 -330.150677862 -330.150677862 Force two-norm initial, final = 0.253288 1.35929e-08 Force max component initial, final = 0.233632 7.63363e-09 Final line search alpha, max atom move = 1 7.63363e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51391 | 0.51391 | 0.51391 | 0.0 | 85.10 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 1.75 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 3.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.13 Other | | 0.06019 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 697270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697270 -330.1732 -330.1732 -135.76965 -0.64708199 -88.716524 -317.94535 -330.1732 0 697300 -330.17393 -330.17393 -2.1163259 -3.5641383 -4.4148139 1.6299747 -330.17393 0 697400 -330.17397 -330.17397 -1.1114824 -0.62949172 -1.6085377 -1.0964178 -330.17397 0 697500 -330.17397 -330.17397 0.14627958 0.1273912 0.16060775 0.15083978 -330.17397 0 697600 -330.17397 -330.17397 0.0032050741 0.047039871 -0.018411576 -0.019013072 -330.17397 0 697700 -330.17397 -330.17397 7.4956728e-05 0.0027612985 -0.0015140014 -0.001022427 -330.17397 0 697800 -330.17397 -330.17397 2.4964631e-06 7.2345049e-06 1.762271e-05 -1.7367826e-05 -330.17397 0 697900 -330.17397 -330.17397 2.122226e-08 1.3266504e-07 2.4201535e-08 -9.3199795e-08 -330.17397 0 698000 -330.17397 -330.17397 2.6436224e-09 -5.7356284e-10 6.3655965e-09 2.1388334e-09 -330.17397 0 698065 -330.17397 -330.17397 -3.4419429e-09 -2.8560949e-09 -3.241451e-09 -4.2282829e-09 -330.17397 0 Loop time of 0.671507 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173196473 -330.173972129 -330.173972129 Force two-norm initial, final = 0.424766 8.18704e-12 Force max component initial, final = 0.39415 5.24183e-12 Final line search alpha, max atom move = 1 5.24183e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55885 | 0.55885 | 0.55885 | 0.0 | 83.22 Neigh | 0.02603 | 0.02603 | 0.02603 | 0.0 | 3.88 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 3.11 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06476 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 698065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698065 -330.20575 -330.20575 -171.07647 37.196489 -120.73654 -429.68937 -330.20575 0 698100 -330.20711 -330.20711 23.15956 37.428437 -6.3036032 38.353847 -330.20711 0 698200 -330.20719 -330.20719 3.2531049 -2.5949432 5.0173931 7.3368647 -330.20719 0 698300 -330.20719 -330.20719 -0.19145279 -0.1815125 -0.21852961 -0.17431628 -330.20719 0 698400 -330.20719 -330.20719 -0.10482332 -0.19834657 0.0029663283 -0.11908973 -330.20719 0 698500 -330.20719 -330.20719 0.0037081785 0.0045678609 -0.0027688346 0.0093255093 -330.20719 0 698600 -330.20719 -330.20719 0.010191722 0.010896541 0.0012907093 0.018387916 -330.20719 0 698700 -330.20719 -330.20719 4.2437322e-05 0.00015607074 -9.4296942e-05 6.5538171e-05 -330.20719 0 698800 -330.20719 -330.20719 3.1243103e-06 3.7640227e-06 3.5089226e-06 2.0999858e-06 -330.20719 0 698900 -330.20719 -330.20719 -2.5076246e-10 1.7523456e-09 3.3015382e-09 -5.8061712e-09 -330.20719 0 698939 -330.20719 -330.20719 1.2759361e-08 -7.3545828e-09 2.2964761e-08 2.2667906e-08 -330.20719 0 Loop time of 0.716751 on 1 procs for 874 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 = -330.20574963 -330.207186887 -330.207186887 Force two-norm initial, final = 0.57568 4.18156e-11 Force max component initial, final = 0.532616 2.84624e-11 Final line search alpha, max atom move = 1 2.84624e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59908 | 0.59908 | 0.59908 | 0.0 | 83.58 Neigh | 0.025904 | 0.025904 | 0.025904 | 0.0 | 3.61 Comm | 0.022194 | 0.022194 | 0.022194 | 0.0 | 3.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.12 Other | | 0.06856 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698939 -330.24611 -330.24611 -198.87063 79.863568 -150.45027 -526.0252 -330.24611 0 699000 -330.24823 -330.24823 16.675712 -20.529458 37.709968 32.846627 -330.24823 0 699100 -330.24828 -330.24828 0.41622027 0.026975751 1.054675 0.16701006 -330.24828 0 699200 -330.24828 -330.24828 -0.035817311 -0.31202487 -0.32920897 0.53378191 -330.24828 0 699300 -330.24828 -330.24828 -0.059698002 -0.095308013 -0.061410544 -0.022375449 -330.24828 0 699400 -330.24828 -330.24828 0.0046030894 -0.10931189 0.037653997 0.085467162 -330.24828 0 699500 -330.24828 -330.24828 -3.139787e-05 2.8092366e-05 -0.00052212224 0.00039983627 -330.24828 0 699600 -330.24828 -330.24828 4.0312128e-05 1.4596988e-05 -1.0487175e-05 0.00011682657 -330.24828 0 699700 -330.24828 -330.24828 1.1515428e-07 3.2117836e-07 -7.7535572e-09 3.2038033e-08 -330.24828 0 699800 -330.24828 -330.24828 2.1540226e-08 1.9381611e-08 4.8539509e-09 4.0385117e-08 -330.24828 0 699850 -330.24828 -330.24828 7.7219604e-09 4.8698496e-09 6.6750669e-09 1.1620965e-08 -330.24828 0 Loop time of 0.769718 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246112573 -330.248282273 -330.248282273 Force two-norm initial, final = 0.709498 2.07955e-11 Force max component initial, final = 0.651938 1.44043e-11 Final line search alpha, max atom move = 1 1.44043e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64024 | 0.64024 | 0.64024 | 0.0 | 83.18 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 3.82 Comm | 0.023884 | 0.023884 | 0.023884 | 0.0 | 3.10 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.12 Other | | 0.07511 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699850 -330.29139 -330.29139 -216.97236 116.7859 -173.58318 -594.11981 -330.29139 0 699900 -330.29415 -330.29415 -10.611034 -8.1248591 -62.301595 38.593353 -330.29415 0 700000 -330.29427 -330.29427 -0.14486601 -0.093998422 -0.94067499 0.60007539 -330.29427 0 700100 -330.29427 -330.29427 0.26526909 -0.29646272 0.35572876 0.73654122 -330.29427 0 700200 -330.29427 -330.29427 0.18665437 0.26857895 0.41193721 -0.12055305 -330.29427 0 700300 -330.29427 -330.29427 -0.056408412 -0.092516537 -0.092931003 0.016222304 -330.29427 0 700400 -330.29427 -330.29427 -0.19346872 -0.11827188 -0.10067054 -0.36146375 -330.29427 0 700500 -330.29427 -330.29427 -0.013494986 -0.029004673 0.018260496 -0.029740781 -330.29427 0 700600 -330.29427 -330.29427 -0.010252055 -0.0045658729 -0.0085007584 -0.017689534 -330.29427 0 700700 -330.29427 -330.29427 1.5607046e-05 8.6940921e-05 4.9438184e-05 -8.9557967e-05 -330.29427 0 700800 -330.29427 -330.29427 -1.5580558e-07 -4.1499309e-07 -2.8373226e-07 2.313086e-07 -330.29427 0 700836 -330.29427 -330.29427 -1.8396281e-08 -2.0579338e-08 -3.0791214e-08 -3.8182912e-09 -330.29427 0 Loop time of 0.822481 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291394244 -330.294267774 -330.294267774 Force two-norm initial, final = 0.807325 7.40007e-11 Force max component initial, final = 0.736218 3.81518e-11 Final line search alpha, max atom move = 1 3.81518e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68084 | 0.68084 | 0.68084 | 0.0 | 82.78 Neigh | 0.035879 | 0.035879 | 0.035879 | 0.0 | 4.36 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 3.13 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.12 Other | | 0.07881 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700836 -330.33775 -330.33775 -227.11904 136.63954 -194.43953 -623.55712 -330.33775 0 700900 -330.34087 -330.34087 -25.82929 -19.953747 -67.915854 10.381729 -330.34087 0 701000 -330.34098 -330.34098 -7.3303322 5.562135 -14.440937 -13.112195 -330.34098 0 701100 -330.34099 -330.34099 -1.2200925 -1.8749903 0.98287167 -2.7681589 -330.34099 0 701200 -330.34099 -330.34099 0.1814685 0.31280052 0.033431872 0.19817311 -330.34099 0 701300 -330.34099 -330.34099 0.21078651 0.26964651 0.63761904 -0.274906 -330.34099 0 701400 -330.34099 -330.34099 0.062657832 0.20038939 0.16792988 -0.18034577 -330.34099 0 701500 -330.34099 -330.34099 -0.0043997892 0.0028112846 -0.042219341 0.026208689 -330.34099 0 701600 -330.34099 -330.34099 0.0093032412 0.0096121475 0.0080310972 0.010266479 -330.34099 0 701700 -330.34099 -330.34099 -0.0005105543 -0.00022552241 -0.00059890279 -0.0007072377 -330.34099 0 701800 -330.34099 -330.34099 -1.3786205e-05 -0.00012876504 -7.5404828e-05 0.00016281126 -330.34099 0 701900 -330.34099 -330.34099 -2.2734957e-05 -2.3901177e-05 -2.0973298e-05 -2.3330397e-05 -330.34099 0 702000 -330.34099 -330.34099 -4.8922601e-09 1.0880316e-08 -1.4354929e-08 -1.1202167e-08 -330.34099 0 702056 -330.34099 -330.34099 -1.1015767e-08 -6.179329e-10 -1.233328e-08 -2.009609e-08 -330.34099 0 Loop time of 1.06494 on 1 procs for 1220 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 = -330.337753343 -330.340991012 -330.340991012 Force two-norm initial, final = 0.854625 3.09445e-11 Force max component initial, final = 0.772557 2.49026e-11 Final line search alpha, max atom move = 1 2.49026e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85435 | 0.85435 | 0.85435 | 0.0 | 80.23 Neigh | 0.073889 | 0.073889 | 0.073889 | 0.0 | 6.94 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 3.27 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.12 Other | | 0.1004 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 175 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702056 -330.3797 -330.3797 -218.25889 142.82186 -209.24685 -588.35169 -330.3797 0 702100 -330.38255 -330.38255 -18.130409 15.031441 -44.733054 -24.689614 -330.38255 0 702200 -330.38276 -330.38276 0.69408747 -0.20503178 5.4754772 -3.188183 -330.38276 0 702300 -330.38276 -330.38276 -0.53064953 -1.0393487 -0.70428252 0.15168264 -330.38276 0 702400 -330.38276 -330.38276 0.052678742 -0.12516276 -0.049828251 0.33302724 -330.38276 0 702500 -330.38276 -330.38276 0.098261303 0.22560911 0.014036884 0.055137915 -330.38276 0 702600 -330.38276 -330.38276 0.02891181 0.0070088412 0.057041224 0.022685365 -330.38276 0 702700 -330.38276 -330.38276 0.0226539 0.028685492 0.022249251 0.017026956 -330.38276 0 702800 -330.38276 -330.38276 0.00070578174 0.0022991336 0.00092666625 -0.0011084546 -330.38276 0 702900 -330.38276 -330.38276 8.1825151e-05 0.0001659089 0.00010503877 -2.5472216e-05 -330.38276 0 703000 -330.38276 -330.38276 5.2474529e-07 -1.150974e-06 2.1937535e-06 5.3145641e-07 -330.38276 0 703066 -330.38276 -330.38276 7.882621e-09 -5.4288907e-09 3.4106779e-08 -5.0300248e-09 -330.38276 0 Loop time of 0.83807 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379696905 -330.382762954 -330.382762954 Force two-norm initial, final = 0.819853 9.81033e-11 Force max component initial, final = 0.728807 4.22476e-11 Final line search alpha, max atom move = 1 4.22476e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69836 | 0.69836 | 0.69836 | 0.0 | 83.33 Neigh | 0.030867 | 0.030867 | 0.030867 | 0.0 | 3.68 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 3.13 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.12 Other | | 0.0815 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703066 -330.41007 -330.41007 -177.66665 143.11141 -208.60152 -467.50983 -330.41007 0 703100 -330.41208 -330.41208 -11.984381 -21.024108 21.312598 -36.241633 -330.41208 0 703200 -330.41223 -330.41223 7.2097856 2.7828439 6.858943 11.98757 -330.41223 0 703300 -330.41224 -330.41224 0.97361515 1.106623 -0.43339911 2.2476215 -330.41224 0 703400 -330.41224 -330.41224 0.14103191 -0.10419344 0.16609683 0.36119235 -330.41224 0 703500 -330.41224 -330.41224 0.0080092415 0.058812628 -0.0025204444 -0.032264459 -330.41224 0 703600 -330.41224 -330.41224 0.0019083892 0.0007036649 0.0095133772 -0.0044918744 -330.41224 0 703700 -330.41224 -330.41224 4.3542348e-05 4.5264957e-05 -0.00010143522 0.0001867973 -330.41224 0 703800 -330.41224 -330.41224 -9.58751e-05 -0.00010468175 -9.4349226e-05 -8.859432e-05 -330.41224 0 703900 -330.41224 -330.41224 -2.9661654e-08 -4.0155779e-08 -1.9549563e-08 -2.927962e-08 -330.41224 0 703911 -330.41224 -330.41224 6.2348891e-08 3.4032659e-08 7.9586017e-08 7.3427997e-08 -330.41224 0 Loop time of 0.695039 on 1 procs for 845 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41006582 -330.412235384 -330.412235384 Force two-norm initial, final = 0.679626 1.40729e-10 Force max component initial, final = 0.579015 9.85711e-11 Final line search alpha, max atom move = 1 9.85711e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56834 | 0.56834 | 0.56834 | 0.0 | 81.77 Neigh | 0.038478 | 0.038478 | 0.038478 | 0.0 | 5.54 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 3.17 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.13 Other | | 0.06515 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703911 -330.4208 -330.4208 -90.990514 141.56997 -185.55407 -228.98744 -330.4208 0 704000 -330.4215 -330.4215 4.1136547 0.81844065 4.6140006 6.9085228 -330.4215 0 704100 -330.42151 -330.42151 1.1020463 -0.55201976 1.9630587 1.8951 -330.42151 0 704200 -330.42151 -330.42151 1.3251831 1.1283977 -0.42512952 3.272281 -330.42151 0 704300 -330.42151 -330.42151 0.13409942 -0.32763293 -0.18019953 0.91013073 -330.42151 0 704400 -330.42151 -330.42151 -0.026479471 -0.17357187 0.10665466 -0.012521207 -330.42151 0 704500 -330.42151 -330.42151 -0.0081304404 -0.0091096857 -0.009943197 -0.0053384386 -330.42151 0 704600 -330.42151 -330.42151 0.0067783824 0.0059610294 0.0074311221 0.0069429955 -330.42151 0 704700 -330.42151 -330.42151 0.00035131073 0.002105634 -0.0016138866 0.00056218483 -330.42151 0 704786 -330.42151 -330.42151 0.00027243746 -6.912559e-05 0.00023889138 0.0006475466 -330.42151 0 Loop time of 0.681962 on 1 procs for 875 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 = -330.420797622 -330.4215138 -330.4215138 Force two-norm initial, final = 0.415306 1.00805e-06 Force max component initial, final = 0.28356 8.01939e-07 Final line search alpha, max atom move = 1 8.01939e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56874 | 0.56874 | 0.56874 | 0.0 | 83.40 Neigh | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.87 Comm | 0.021319 | 0.021319 | 0.021319 | 0.0 | 3.13 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.06449 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704786 -330.40488 -330.40488 83.202808 176.67649 -134.28266 207.21459 -330.40488 0 704800 -330.40539 -330.40539 0.92646904 8.9358139 -9.5082034 3.3517966 -330.40539 0 704900 -330.40549 -330.40549 1.9608776 2.6861523 3.992569 -0.7960884 -330.40549 0 705000 -330.40549 -330.40549 1.3944104 -1.6280232 3.317102 2.4941524 -330.40549 0 705100 -330.40549 -330.40549 0.96844661 1.1411777 0.20066964 1.5634924 -330.40549 0 705200 -330.40549 -330.40549 1.0214728 1.6257732 -0.11119937 1.5498447 -330.40549 0 705300 -330.40549 -330.40549 0.73420825 0.015723182 1.5577722 0.62912933 -330.40549 0 705400 -330.40549 -330.40549 0.43003976 -0.058471866 0.8472702 0.50132095 -330.40549 0 705500 -330.40549 -330.40549 0.011346327 -0.053936309 -0.010637995 0.098613284 -330.40549 0 705600 -330.40549 -330.40549 -0.058148746 -0.12040194 -0.33739757 0.28335327 -330.40549 0 705700 -330.40549 -330.40549 -0.057877651 -0.093581528 -0.035163778 -0.044887647 -330.40549 0 705800 -330.40549 -330.40549 -0.0140713 -0.0369351 -0.00029602188 -0.0049827792 -330.40549 0 705900 -330.40549 -330.40549 -0.00076950392 -0.0010749201 -0.00059875945 -0.00063483224 -330.40549 0 706000 -330.40549 -330.40549 -2.1547224e-05 -1.8106602e-05 -2.0430989e-05 -2.6104081e-05 -330.40549 0 706030 -330.40549 -330.40549 -1.8373797e-07 2.8109971e-07 1.9320809e-07 -1.0255217e-06 -330.40549 0 Loop time of 1.00999 on 1 procs for 1244 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40488246 -330.405491979 -330.405491979 Force two-norm initial, final = 0.386719 1.61797e-09 Force max component initial, final = 0.256578 1.26975e-09 Final line search alpha, max atom move = 1 1.26975e-09 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85692 | 0.85692 | 0.85692 | 0.0 | 84.84 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 1.94 Comm | 0.031544 | 0.031544 | 0.031544 | 0.0 | 3.12 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.13 Other | | 0.1004 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 706030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706030 -330.35844 -330.35844 314.1414 238.81861 -78.08677 781.69236 -330.35844 0 706100 -330.36299 -330.36299 -1.1011976 5.2242595 -12.039591 3.5117385 -330.36299 0 706200 -330.36306 -330.36306 -1.3200766 -2.209618 0.43751348 -2.1881253 -330.36306 0 706300 -330.36306 -330.36306 -1.5846203 -1.0534024 -0.370722 -3.3297366 -330.36306 0 706400 -330.36306 -330.36306 -1.2240427 -1.6732593 -1.8713528 -0.1275161 -330.36306 0 706500 -330.36306 -330.36306 -0.038748533 -0.0010012826 -0.084756934 -0.030487384 -330.36306 0 706600 -330.36306 -330.36306 -0.0048829913 0.00048053345 -0.012166004 -0.0029635034 -330.36306 0 706700 -330.36306 -330.36306 -8.0149496e-05 -0.000140314 3.08592e-06 -0.00010322041 -330.36306 0 706751 -330.36306 -330.36306 4.6743439e-06 -8.6136715e-05 9.921455e-05 9.4519753e-07 -330.36306 0 Loop time of 0.609882 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358436218 -330.363063458 -330.363063458 Force two-norm initial, final = 1.0535 1.63565e-07 Force max component initial, final = 0.967972 1.2291e-07 Final line search alpha, max atom move = 1 1.2291e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50011 | 0.50011 | 0.50011 | 0.0 | 82.00 Neigh | 0.030261 | 0.030261 | 0.030261 | 0.0 | 4.96 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 3.21 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.05908 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 706751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706751 -330.2896 -330.2896 431.1401 210.06226 -30.468436 1113.8265 -330.2896 0 706800 -330.298 -330.298 14.251531 -59.228398 -6.2970945 108.28009 -330.298 0 706900 -330.29823 -330.29823 -3.4274591 -3.4739266 -1.936148 -4.8723027 -330.29823 0 707000 -330.29823 -330.29823 -0.99682886 -2.3215679 -0.22013248 -0.44878623 -330.29823 0 707100 -330.29823 -330.29823 -0.65798867 -1.0720622 -0.69995632 -0.20194745 -330.29823 0 707200 -330.29823 -330.29823 0.069721308 0.10319678 0.16354891 -0.057581768 -330.29823 0 707206 -330.29823 -330.29823 0.050217267 0.095170372 0.021465809 0.034015621 -330.29823 0 Loop time of 0.397193 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289598682 -330.298230258 -330.298230258 Force two-norm initial, final = 1.45806 0.000149827 Force max component initial, final = 1.37957 0.000117925 Final line search alpha, max atom move = 1 0.000117925 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31465 | 0.31465 | 0.31465 | 0.0 | 79.22 Neigh | 0.031685 | 0.031685 | 0.031685 | 0.0 | 7.98 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.13 Other | | 0.03683 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707206 -330.20792 -330.20792 474.28879 142.08787 6.9562895 1273.8222 -330.20792 0 707300 -330.21871 -330.21871 2.4636834 4.6422673 1.84381 0.90497289 -330.21871 0 707400 -330.21875 -330.21875 0.62745178 1.1725271 -0.14789134 0.85771956 -330.21875 0 707500 -330.21876 -330.21876 0.062762912 0.031502388 0.034552946 0.1222334 -330.21876 0 707600 -330.21876 -330.21876 -0.034752493 -0.015719423 -0.050683241 -0.037854816 -330.21876 0 707700 -330.21876 -330.21876 -0.030358418 0.0053462917 -0.050741917 -0.04567963 -330.21876 0 707800 -330.21876 -330.21876 -0.0019648617 -0.0043978223 0.00078117433 -0.002277937 -330.21876 0 707900 -330.21876 -330.21876 -0.0010656515 -0.0021481982 0.00030474757 -0.0013535037 -330.21876 0 708000 -330.21876 -330.21876 -1.9918704e-06 -3.3214857e-06 -3.3172417e-06 6.631162e-07 -330.21876 0 708100 -330.21876 -330.21876 3.1343269e-09 4.7020418e-09 4.7489877e-09 -4.8048889e-11 -330.21876 0 708105 -330.21876 -330.21876 2.5838969e-10 -9.5132392e-09 6.2449783e-09 4.0434299e-09 -330.21876 0 Loop time of 0.74621 on 1 procs for 899 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.207924578 -330.218756143 -330.218756143 Force two-norm initial, final = 1.64973 1.58181e-11 Force max component initial, final = 1.5782 1.17927e-11 Final line search alpha, max atom move = 1 1.17927e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60812 | 0.60812 | 0.60812 | 0.0 | 81.49 Neigh | 0.042228 | 0.042228 | 0.042228 | 0.0 | 5.66 Comm | 0.023997 | 0.023997 | 0.023997 | 0.0 | 3.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.12 Other | | 0.07079 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 106 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 : 708105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708105 -330.12079 -330.12079 478.10042 70.777086 31.994343 1331.5298 -330.12079 0 708200 -330.13218 -330.13218 7.8489041 4.7610258 -7.0734743 25.859161 -330.13218 0 708300 -330.13221 -330.13221 -0.053373561 -0.26046102 -0.011531378 0.11187172 -330.13221 0 708400 -330.13222 -330.13222 0.47058693 -0.073544743 1.4266356 0.058669986 -330.13222 0 708500 -330.13222 -330.13222 0.10487014 0.30418563 -0.091002965 0.10142774 -330.13222 0 708600 -330.13222 -330.13222 0.016432614 0.039250438 0.030824504 -0.020777101 -330.13222 0 708700 -330.13222 -330.13222 0.0038805029 -0.0046248325 0.0093441274 0.0069222137 -330.13222 0 708800 -330.13222 -330.13222 0.0003596588 -8.7142143e-05 8.3687482e-05 0.0010824311 -330.13222 0 708900 -330.13222 -330.13222 7.8175708e-07 1.0356949e-06 4.4049382e-07 8.690825e-07 -330.13222 0 708952 -330.13222 -330.13222 -2.9935682e-10 -4.982858e-09 -3.1154994e-09 7.2002869e-09 -330.13222 0 Loop time of 0.709284 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120793145 -330.132215316 -330.132215316 Force two-norm initial, final = 1.71654 1.7328e-11 Force max component initial, final = 1.65024 8.9215e-12 Final line search alpha, max atom move = 1 8.9215e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5773 | 0.5773 | 0.5773 | 0.0 | 81.39 Neigh | 0.04207 | 0.04207 | 0.04207 | 0.0 | 5.93 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 3.20 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.12 Other | | 0.06624 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708952 -330.03401 -330.03401 454.34008 8.9543974 40.615123 1313.4507 -330.03401 0 709000 -330.04441 -330.04441 19.438375 23.488002 -22.849942 57.677065 -330.04441 0 709100 -330.04482 -330.04482 -1.2405299 -2.8256637 1.857255 -2.753181 -330.04482 0 709200 -330.04485 -330.04485 -0.49975905 -0.46504861 -0.47078634 -0.56344218 -330.04485 0 709300 -330.04485 -330.04485 -0.18686279 -0.54771615 0.017933403 -0.030805617 -330.04485 0 709400 -330.04485 -330.04485 -0.0029721889 0.004545632 -0.039850003 0.026387804 -330.04485 0 709500 -330.04485 -330.04485 -0.00073383784 -0.00061765769 -0.0014080088 -0.00017584705 -330.04485 0 709600 -330.04485 -330.04485 -1.500228e-06 -1.2463085e-06 -1.1922121e-06 -2.0621635e-06 -330.04485 0 709700 -330.04485 -330.04485 2.9497878e-08 3.1685297e-08 2.3073536e-08 3.37348e-08 -330.04485 0 709745 -330.04485 -330.04485 -2.2594407e-08 -3.696223e-08 -2.8492386e-08 -2.3286041e-09 -330.04485 0 Loop time of 0.735124 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034012053 -330.044854127 -330.044854127 Force two-norm initial, final = 1.69046 7.59576e-11 Force max component initial, final = 1.62838 4.58519e-11 Final line search alpha, max atom move = 1 4.58519e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58621 | 0.58621 | 0.58621 | 0.0 | 79.74 Neigh | 0.053398 | 0.053398 | 0.053398 | 0.0 | 7.26 Comm | 0.024188 | 0.024188 | 0.024188 | 0.0 | 3.29 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.12 Other | | 0.07029 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709745 -329.95194 -329.95194 432.92377 -16.032033 53.411658 1261.3917 -329.95194 0 709800 -329.9614 -329.9614 -21.098579 -19.843779 -45.075945 1.6239872 -329.9614 0 709900 -329.96161 -329.96161 0.99142374 2.0447379 -3.5004463 4.4299797 -329.96161 0 710000 -329.96161 -329.96161 0.56409214 0.11610529 1.0334403 0.54273079 -329.96161 0 710100 -329.96161 -329.96161 -0.076080425 -0.20354744 -0.053986648 0.029292816 -329.96161 0 710200 -329.96161 -329.96161 0.1120033 0.022763398 0.19237361 0.12087289 -329.96161 0 710273 -329.96161 -329.96161 -0.030606943 0.044250871 0.0061004314 -0.14217213 -329.96161 0 Loop time of 0.461316 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951943385 -329.961609798 -329.961609798 Force two-norm initial, final = 1.62248 0.000189045 Force max component initial, final = 1.56437 0.000176288 Final line search alpha, max atom move = 1 0.000176288 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3649 | 0.3649 | 0.3649 | 0.0 | 79.10 Neigh | 0.038177 | 0.038177 | 0.038177 | 0.0 | 8.28 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.29 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04239 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710273 -329.93964 -329.93964 102.75345 36.752226 -40.406958 311.91508 -329.93964 0 710300 -329.94019 -329.94019 8.7330127 25.356742 11.471538 -10.629242 -329.94019 0 710400 -329.94022 -329.94022 3.1850509 0.4119683 6.9912676 2.1519167 -329.94022 0 710500 -329.94022 -329.94022 1.2280546 1.4554027 1.8466975 0.3820636 -329.94022 0 710600 -329.94023 -329.94023 0.042209587 -0.096967061 0.13200162 0.091594197 -329.94023 0 710700 -329.94023 -329.94023 0.008434632 0.0095319779 0.012529674 0.0032422445 -329.94023 0 710800 -329.94023 -329.94023 -0.0052366004 -0.0025078239 -0.010002924 -0.0031990529 -329.94023 0 710900 -329.94023 -329.94023 0.00029346594 0.00025637481 0.0003449731 0.0002790499 -329.94023 0 711000 -329.94023 -329.94023 -4.9732321e-06 -3.158275e-06 -6.5636821e-06 -5.1977392e-06 -329.94023 0 711100 -329.94023 -329.94023 5.3558044e-08 2.9827734e-08 9.8676797e-08 3.2169601e-08 -329.94023 0 711108 -329.94023 -329.94023 5.5434315e-09 6.2203512e-09 4.3780892e-09 6.0318542e-09 -329.94023 0 Loop time of 0.67783 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.939636909 -329.940225017 -329.940225017 Force two-norm initial, final = 0.405205 2.06359e-11 Force max component initial, final = 0.386966 7.71767e-12 Final line search alpha, max atom move = 1 7.71767e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56815 | 0.56815 | 0.56815 | 0.0 | 83.82 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 3.19 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 3.10 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.06607 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 711108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711108 -329.85609 -329.85609 404.1106 -20.556022 53.875183 1179.0126 -329.85609 0 711200 -329.86419 -329.86419 6.478392 -11.62147 41.485088 -10.428442 -329.86419 0 711300 -329.86423 -329.86423 -2.2279707 -4.7590374 -1.849134 -0.075740748 -329.86423 0 711400 -329.86424 -329.86424 -0.69916027 -0.016808633 -1.0619916 -1.0186806 -329.86424 0 711500 -329.86424 -329.86424 -0.22813259 -0.21343821 -0.24002968 -0.23092988 -329.86424 0 711600 -329.86424 -329.86424 -0.0038358498 -0.0049378453 -0.0034570718 -0.0031126323 -329.86424 0 711682 -329.86424 -329.86424 -0.00044392545 -0.00046567494 -0.0004076237 -0.00045847772 -329.86424 0 Loop time of 0.514716 on 1 procs for 574 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856093545 -329.864235308 -329.864235308 Force two-norm initial, final = 1.51552 9.65735e-07 Force max component initial, final = 1.46282 5.78067e-07 Final line search alpha, max atom move = 1 5.78067e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41654 | 0.41654 | 0.41654 | 0.0 | 80.93 Neigh | 0.031546 | 0.031546 | 0.031546 | 0.0 | 6.13 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 3.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Other | | 0.04931 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711682 -329.79202 -329.79202 344.10622 -43.135827 43.494152 1031.9603 -329.79202 0 711700 -329.79775 -329.79775 -11.924396 -17.557835 -20.707182 2.4918274 -329.79775 0 711800 -329.79817 -329.79817 5.2559835 2.4243442 7.6364935 5.7071128 -329.79817 0 711900 -329.79818 -329.79818 0.023727563 0.050998756 -0.099029412 0.11921335 -329.79818 0 712000 -329.79818 -329.79818 0.12054417 0.097439401 0.093618154 0.17057496 -329.79818 0 712100 -329.79818 -329.79818 -0.014497314 -0.018395434 -0.018701204 -0.0063953038 -329.79818 0 712200 -329.79818 -329.79818 -4.6934933e-05 -5.084781e-05 -4.6950683e-05 -4.3006305e-05 -329.79818 0 712300 -329.79818 -329.79818 -1.3146863e-07 -1.5508499e-07 -1.2368719e-07 -1.1563371e-07 -329.79818 0 712400 -329.79818 -329.79818 -1.1636934e-08 -5.8555032e-09 -1.6005936e-08 -1.3049364e-08 -329.79818 0 Loop time of 0.607258 on 1 procs for 718 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 = -329.792018857 -329.79817837 -329.79817837 Force two-norm initial, final = 1.32673 2.7408e-11 Force max component initial, final = 1.28079 1.98704e-11 Final line search alpha, max atom move = 1 1.98704e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49392 | 0.49392 | 0.49392 | 0.0 | 81.34 Neigh | 0.035763 | 0.035763 | 0.035763 | 0.0 | 5.89 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 3.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.12 Other | | 0.0573 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712400 -329.738 -329.738 279.22398 -60.323668 29.862288 868.13333 -329.738 0 712500 -329.74223 -329.74223 1.4576151 0.26976955 0.28656191 3.8165139 -329.74223 0 712600 -329.74227 -329.74227 -0.54991041 -0.23483819 -0.69520203 -0.71969102 -329.74227 0 712700 -329.74227 -329.74227 -0.55336402 -1.0902322 -0.86058378 0.29072387 -329.74227 0 712800 -329.74227 -329.74227 -0.27289413 -0.15410616 -0.14985294 -0.51472328 -329.74227 0 712900 -329.74227 -329.74227 -0.19004522 0.086355519 -0.21018951 -0.44630168 -329.74227 0 713000 -329.74227 -329.74227 0.039795402 0.14883611 -0.059198044 0.029748144 -329.74227 0 713100 -329.74227 -329.74227 -0.10244926 -0.25067508 -0.045832466 -0.010840244 -329.74227 0 713200 -329.74227 -329.74227 -0.0036088642 -0.0023938318 0.0012613609 -0.0096941216 -329.74227 0 713300 -329.74227 -329.74227 -0.0004812659 -0.00066888257 -0.00074055865 -3.4356487e-05 -329.74227 0 713400 -329.74227 -329.74227 0.00011009228 0.0001157589 0.00010042106 0.00011409687 -329.74227 0 713500 -329.74227 -329.74227 -9.7097922e-06 -7.122111e-06 -1.6055793e-05 -5.9514723e-06 -329.74227 0 713540 -329.74227 -329.74227 -1.8174352e-08 -2.4530459e-08 -9.6153618e-09 -2.0377235e-08 -329.74227 0 Loop time of 0.963667 on 1 procs for 1140 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737997753 -329.742272157 -329.742272157 Force two-norm initial, final = 1.117 4.68149e-11 Force max component initial, final = 1.07778 3.04655e-11 Final line search alpha, max atom move = 1 3.04655e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80271 | 0.80271 | 0.80271 | 0.0 | 83.30 Neigh | 0.036287 | 0.036287 | 0.036287 | 0.0 | 3.77 Comm | 0.030053 | 0.030053 | 0.030053 | 0.0 | 3.12 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.13 Other | | 0.09318 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 85 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 : 713540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713540 -329.69365 -329.69365 216.08814 -62.947501 16.282585 694.92935 -329.69365 0 713600 -329.69635 -329.69635 -1.9467875 -11.679835 15.006457 -9.1669843 -329.69635 0 713700 -329.69638 -329.69638 -0.45281779 0.2420259 -0.85064552 -0.74983374 -329.69638 0 713800 -329.69638 -329.69638 -0.52317328 -0.9660634 -0.12038279 -0.48307364 -329.69638 0 713900 -329.69639 -329.69639 -1.2243289 -2.1777868 -0.76385802 -0.73134204 -329.69639 0 714000 -329.69639 -329.69639 -0.066540611 -0.090386442 -0.086553566 -0.022681824 -329.69639 0 714100 -329.69639 -329.69639 -0.012129021 0.013383085 -0.037812036 -0.011958111 -329.69639 0 714106 -329.69639 -329.69639 -0.0093495847 -0.0054511267 0.027494115 -0.050091742 -329.69639 0 Loop time of 0.460728 on 1 procs for 566 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 = -329.693649734 -329.696385231 -329.696385231 Force two-norm initial, final = 0.895154 7.53656e-05 Force max component initial, final = 0.862947 6.21971e-05 Final line search alpha, max atom move = 1 6.21971e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38526 | 0.38526 | 0.38526 | 0.0 | 83.62 Neigh | 0.016726 | 0.016726 | 0.016726 | 0.0 | 3.63 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.06 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.12 Other | | 0.04399 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 714106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714106 -329.65904 -329.65904 159.72653 -46.629833 3.8593694 521.95005 -329.65904 0 714200 -329.66061 -329.66061 5.8806026 13.876967 -1.4534228 5.2182635 -329.66061 0 714300 -329.66062 -329.66062 -0.61502689 -0.1268159 -1.1346234 -0.58364134 -329.66062 0 714400 -329.66062 -329.66062 -0.20996036 0.33093367 -0.94056528 -0.02024945 -329.66062 0 714500 -329.66062 -329.66062 0.022479953 0.29793324 -0.056897191 -0.17359619 -329.66062 0 714600 -329.66062 -329.66062 0.054976895 0.070397288 0.038943464 0.055589933 -329.66062 0 714647 -329.66062 -329.66062 0.086793041 0.10576289 0.082731913 0.071884316 -329.66062 0 Loop time of 0.451311 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659040366 -329.660619561 -329.660619561 Force two-norm initial, final = 0.672301 0.000189519 Force max component initial, final = 0.648264 0.000131386 Final line search alpha, max atom move = 1 0.000131386 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36346 | 0.36346 | 0.36346 | 0.0 | 80.54 Neigh | 0.03078 | 0.03078 | 0.03078 | 0.0 | 6.82 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 3.25 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.12 Other | | 0.04177 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 714647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714647 -329.63471 -329.63471 114.63991 -12.987395 -1.5285901 358.43572 -329.63471 0 714700 -329.63545 -329.63545 -3.5554891 -4.9368172 1.5866432 -7.3162933 -329.63545 0 714800 -329.63547 -329.63547 0.80917077 2.3993532 -0.28079513 0.30895426 -329.63547 0 714900 -329.63547 -329.63547 0.39432612 0.73820986 0.48806534 -0.043296857 -329.63547 0 715000 -329.63547 -329.63547 -0.23333312 -0.28453455 -0.27593804 -0.13952677 -329.63547 0 715100 -329.63547 -329.63547 0.059141254 0.042608066 0.0016279102 0.13318779 -329.63547 0 715200 -329.63547 -329.63547 1.5380417e-05 -0.0052396767 -0.0051477803 0.010433598 -329.63547 0 715248 -329.63547 -329.63547 -0.012741837 -0.0016643717 0.0050180417 -0.04157918 -329.63547 0 Loop time of 0.477347 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.634707762 -329.635466059 -329.635466059 Force two-norm initial, final = 0.460453 5.2176e-05 Force max component initial, final = 0.445243 5.16473e-05 Final line search alpha, max atom move = 1 5.16473e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39853 | 0.39853 | 0.39853 | 0.0 | 83.49 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 3.95 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 3.07 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.13 Other | | 0.04458 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 715248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715248 -329.62141 -329.62141 67.274848 10.280544 -2.6967726 194.24077 -329.62141 0 715300 -329.62164 -329.62164 0.82985043 0.57616115 0.48008262 1.4333075 -329.62164 0 715400 -329.62164 -329.62164 0.47482544 0.36927873 0.046265167 1.0089324 -329.62164 0 715500 -329.62164 -329.62164 0.173607 0.22004221 0.28063908 0.020139712 -329.62164 0 715600 -329.62164 -329.62164 0.052723688 0.10966073 0.28031537 -0.23180504 -329.62164 0 715700 -329.62164 -329.62164 0.0072358037 -0.10276255 0.097055709 0.027414249 -329.62164 0 715800 -329.62164 -329.62164 0.018629457 0.0070227311 0.027886701 0.020978939 -329.62164 0 715900 -329.62164 -329.62164 0.013674651 0.0017363663 0.027692115 0.011595472 -329.62164 0 716000 -329.62164 -329.62164 0.0039983932 0.0048124201 0.0042191068 0.0029636527 -329.62164 0 716100 -329.62164 -329.62164 0.0014721928 0.0021169485 0.00042354493 0.001876085 -329.62164 0 716200 -329.62164 -329.62164 0.00094299792 0.0016353064 0.0002591396 0.00093454775 -329.62164 0 716300 -329.62164 -329.62164 0.00014713398 0.00061420014 0.00042257478 -0.00059537297 -329.62164 0 716400 -329.62164 -329.62164 -2.0814879e-07 3.1082575e-06 -2.0350496e-06 -1.6976542e-06 -329.62164 0 716462 -329.62164 -329.62164 -5.5920852e-09 -1.5522651e-08 7.2937417e-09 -8.5473469e-09 -329.62164 0 Loop time of 0.967869 on 1 procs for 1214 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.621405567 -329.621641515 -329.621641515 Force two-norm initial, final = 0.25015 6.2255e-11 Force max component initial, final = 0.241308 1.9285e-11 Final line search alpha, max atom move = 1 1.9285e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83338 | 0.83338 | 0.83338 | 0.0 | 86.11 Neigh | 0.0097108 | 0.0097108 | 0.0097108 | 0.0 | 1.00 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 2.95 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.12 Other | | 0.09473 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 716462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716462 -329.61963 -329.61963 9.1011874 3.6727705 -1.4766568 25.107448 -329.61963 0 716500 -329.61965 -329.61965 0.73740514 0.44563008 1.3377503 0.42883506 -329.61965 0 716600 -329.61965 -329.61965 1.2986883 0.18023829 0.65133444 3.0644921 -329.61965 0 716700 -329.61965 -329.61965 0.40202085 0.29795983 0.48273667 0.42536603 -329.61965 0 716800 -329.61965 -329.61965 0.23738488 0.091860933 0.45244745 0.16784627 -329.61965 0 716900 -329.61965 -329.61965 0.0027349189 0.0021253542 0.0030467353 0.0030326673 -329.61965 0 717000 -329.61965 -329.61965 0.00073988858 0.00036695653 0.0015635769 0.0002891323 -329.61965 0 717100 -329.61965 -329.61965 0.00090126 0.0014215935 0.001327809 -4.5622558e-05 -329.61965 0 717200 -329.61965 -329.61965 -5.8871993e-05 -3.9659884e-05 -7.0617681e-05 -6.6338414e-05 -329.61965 0 717231 -329.61965 -329.61965 -4.536164e-05 -5.5598947e-05 -3.330569e-05 -4.7180282e-05 -329.61965 0 Loop time of 0.646113 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.619631477 -329.619648982 -329.619648982 Force two-norm initial, final = 0.0361619 1.01365e-07 Force max component initial, final = 0.0311933 6.90759e-08 Final line search alpha, max atom move = 1 6.90759e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55567 | 0.55567 | 0.55567 | 0.0 | 86.00 Neigh | 0.0062251 | 0.0062251 | 0.0062251 | 0.0 | 0.96 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 2.94 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.13 Other | | 0.06426 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 717231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717231 -329.62943 -329.62943 -51.757284 -10.048632 0.52013231 -145.74335 -329.62943 0 717300 -329.62956 -329.62956 0.37247543 0.90799015 2.2467517 -2.0373155 -329.62956 0 717400 -329.62956 -329.62956 0.27422341 0.22837788 0.050095759 0.5441966 -329.62956 0 717500 -329.62956 -329.62956 0.31114279 -0.1965876 0.39099172 0.73902425 -329.62956 0 717600 -329.62956 -329.62956 0.0074953874 -0.0039759491 0.074665451 -0.04820334 -329.62956 0 717700 -329.62956 -329.62956 -0.0001088452 -0.00057898183 0.00034676098 -9.4314754e-05 -329.62956 0 717800 -329.62956 -329.62956 0.00071762718 0.00045164894 0.0013260137 0.00037521892 -329.62956 0 717900 -329.62956 -329.62956 0.00012688649 0.00010915479 0.00029765767 -2.6152995e-05 -329.62956 0 718000 -329.62956 -329.62956 0.00010256552 0.00010392725 0.00011302084 9.0748474e-05 -329.62956 0 718087 -329.62956 -329.62956 -9.517856e-08 -5.9753218e-07 2.0101854e-07 1.1097796e-07 -329.62956 0 Loop time of 0.708251 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.629426192 -329.629561399 -329.629561399 Force two-norm initial, final = 0.187913 8.0104e-10 Force max component initial, final = 0.181072 7.42345e-10 Final line search alpha, max atom move = 1 7.42345e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60738 | 0.60738 | 0.60738 | 0.0 | 85.76 Neigh | 0.0087745 | 0.0087745 | 0.0087745 | 0.0 | 1.24 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 2.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.12 Other | | 0.07008 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718087 -329.65046 -329.65046 -98.247713 2.0681983 1.175382 -297.98672 -329.65046 0 718100 -329.65096 -329.65096 2.4411558 0.61127823 8.5379645 -1.8257754 -329.65096 0 718200 -329.65101 -329.65101 -1.4077007 -1.9416257 -3.8289504 1.5474741 -329.65101 0 718300 -329.65101 -329.65101 0.30308798 -0.011303498 0.39011165 0.53045579 -329.65101 0 718400 -329.65101 -329.65101 0.39896335 0.37419431 -0.16630549 0.98900125 -329.65101 0 718500 -329.65101 -329.65101 0.33817535 -0.018562735 0.41411749 0.61897129 -329.65101 0 718600 -329.65101 -329.65101 -0.027327868 -0.094236404 -0.025430313 0.037683113 -329.65101 0 718700 -329.65101 -329.65101 -0.030591471 -0.067060567 -0.027327732 0.0026138861 -329.65101 0 718800 -329.65101 -329.65101 -0.00063401392 0.0017847713 -8.9953933e-05 -0.0035968592 -329.65101 0 718900 -329.65101 -329.65101 0.030754042 0.048171125 0.029673781 0.014417218 -329.65101 0 719000 -329.65101 -329.65101 -0.0011946135 0.00098766512 -0.00043799075 -0.0041335149 -329.65101 0 719022 -329.65101 -329.65101 0.0015403374 0.0062853283 0.0096866584 -0.011350975 -329.65101 0 Loop time of 0.784447 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.65046002 -329.651012975 -329.651012975 Force two-norm initial, final = 0.382635 2.05149e-05 Force max component initial, final = 0.370202 1.41021e-05 Final line search alpha, max atom move = 1 1.41021e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66459 | 0.66459 | 0.66459 | 0.0 | 84.72 Neigh | 0.018165 | 0.018165 | 0.018165 | 0.0 | 2.32 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 3.04 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.13 Other | | 0.07666 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 719022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719022 -329.6821 -329.6821 -136.006 33.214951 -1.5505499 -439.6824 -329.6821 0 719100 -329.68333 -329.68333 -12.472912 -4.2915103 -17.046401 -16.080824 -329.68333 0 719200 -329.68333 -329.68333 -0.98662875 -1.06046 0.05701291 -1.9564392 -329.68333 0 719300 -329.68333 -329.68333 -0.039025418 0.022925141 -0.036095038 -0.10390636 -329.68333 0 719311 -329.68333 -329.68333 0.0032951494 -0.0084338824 -0.0017152462 0.020034577 -329.68333 0 Loop time of 0.265749 on 1 procs for 289 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682102215 -329.683331039 -329.683331039 Force two-norm initial, final = 0.565928 3.28975e-05 Force max component initial, final = 0.546186 2.48888e-05 Final line search alpha, max atom move = 1 2.48888e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21298 | 0.21298 | 0.21298 | 0.0 | 80.14 Neigh | 0.019249 | 0.019249 | 0.019249 | 0.0 | 7.24 Comm | 0.0085404 | 0.0085404 | 0.0085404 | 0.0 | 3.21 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.12 Other | | 0.02461 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 719311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719311 -329.72382 -329.72382 -177.257 56.140877 -8.0815091 -579.83036 -329.72382 0 719400 -329.72598 -329.72598 -10.354401 -12.970714 -2.4888427 -15.603645 -329.72598 0 719500 -329.72601 -329.72601 0.49529882 0.53192929 0.45369566 0.5002715 -329.72601 0 719600 -329.72601 -329.72601 -0.50387882 -0.48247372 -0.89194536 -0.13721739 -329.72601 0 719700 -329.72601 -329.72601 -0.03844808 0.03754659 -0.072337032 -0.0805538 -329.72601 0 719800 -329.72601 -329.72601 -0.0018500972 -0.00026650172 -0.008431409 0.0031476192 -329.72601 0 719900 -329.72601 -329.72601 -0.00023593248 -0.00030121581 -0.00013201542 -0.00027456621 -329.72601 0 720000 -329.72601 -329.72601 -2.8870779e-06 1.3154177e-05 -1.2875494e-05 -8.9399162e-06 -329.72601 0 720100 -329.72601 -329.72601 2.4779185e-09 3.5063152e-09 2.4553868e-09 1.4720534e-09 -329.72601 0 720158 -329.72601 -329.72601 1.2572043e-09 -1.8047282e-09 3.3955526e-09 2.1807886e-09 -329.72601 0 Loop time of 0.75175 on 1 procs for 847 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 = -329.723816351 -329.726007399 -329.726007399 Force two-norm initial, final = 0.747484 1.21009e-11 Force max component initial, final = 0.720189 4.21684e-12 Final line search alpha, max atom move = 1 4.21684e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61393 | 0.61393 | 0.61393 | 0.0 | 81.67 Neigh | 0.040927 | 0.040927 | 0.040927 | 0.0 | 5.44 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 3.18 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.12 Other | | 0.07191 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 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 : 720158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720158 -329.77557 -329.77557 -231.12868 53.939871 -21.467115 -725.85879 -329.77557 0 720200 -329.77894 -329.77894 -21.253546 -14.255859 -17.029336 -32.475443 -329.77894 0 720300 -329.77905 -329.77905 14.654135 16.67908 20.345609 6.9377166 -329.77905 0 720400 -329.77905 -329.77905 0.70432416 1.4177144 0.83492201 -0.13966394 -329.77905 0 720500 -329.77905 -329.77905 0.762355 1.1557293 1.2104667 -0.079130996 -329.77905 0 720600 -329.77905 -329.77905 0.0082997425 0.011988162 0.025447054 -0.012535988 -329.77905 0 720700 -329.77905 -329.77905 -0.0043520543 -0.0052642516 0.0049585228 -0.012750434 -329.77905 0 720800 -329.77905 -329.77905 -5.057305e-05 5.1425507e-05 9.8023385e-05 -0.00030116804 -329.77905 0 720900 -329.77905 -329.77905 7.8258541e-06 1.9602024e-05 -3.1017521e-06 6.9772899e-06 -329.77905 0 721000 -329.77905 -329.77905 -6.5463113e-09 -1.4542517e-08 1.3543137e-10 -5.2318479e-09 -329.77905 0 721071 -329.77905 -329.77905 -2.2259393e-10 -7.1039297e-10 -3.3108955e-10 3.7370073e-10 -329.77905 0 Loop time of 0.773543 on 1 procs for 913 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 = -329.775567255 -329.77905212 -329.77905212 Force two-norm initial, final = 0.93385 3.80078e-12 Force max component initial, final = 0.901413 1.33611e-12 Final line search alpha, max atom move = 1 1.33611e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64603 | 0.64603 | 0.64603 | 0.0 | 83.52 Neigh | 0.02844 | 0.02844 | 0.02844 | 0.0 | 3.68 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 3.05 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.12 Other | | 0.07437 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721071 -329.83783 -329.83783 -290.87615 34.027907 -36.660582 -869.99577 -329.83783 0 721100 -329.84258 -329.84258 6.6700228 11.812691 20.208773 -12.011395 -329.84258 0 721200 -329.84294 -329.84294 4.5558742 19.798333 -6.0000585 -0.13065159 -329.84294 0 721300 -329.84296 -329.84296 0.28785894 0.20649963 0.15520893 0.50186827 -329.84296 0 721400 -329.84296 -329.84296 0.51151738 0.38581457 0.070883788 1.0778538 -329.84296 0 721500 -329.84296 -329.84296 -0.020684209 -0.056573368 0.017433132 -0.022912392 -329.84296 0 721579 -329.84296 -329.84296 -0.0090927625 -0.051199967 0.010429724 0.013491955 -329.84296 0 Loop time of 0.455438 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.837832383 -329.842956232 -329.842956232 Force two-norm initial, final = 1.11725 6.77661e-05 Force max component initial, final = 1.08018 6.3543e-05 Final line search alpha, max atom move = 1 6.3543e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35637 | 0.35637 | 0.35637 | 0.0 | 78.25 Neigh | 0.04195 | 0.04195 | 0.04195 | 0.0 | 9.21 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 3.30 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.11 Other | | 0.04148 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721579 -329.9112 -329.9112 -341.8584 13.564326 -45.161215 -993.97831 -329.9112 0 721600 -329.91758 -329.91758 18.11351 -90.817214 168.79784 -23.640098 -329.91758 0 721700 -329.9181 -329.9181 -1.0666726 -3.573497 3.7626607 -3.3891814 -329.9181 0 721800 -329.91814 -329.91814 2.5942077 0.66026177 5.9265931 1.1957683 -329.91814 0 721900 -329.91814 -329.91814 0.78190327 0.69711221 0.035337349 1.6132603 -329.91814 0 722000 -329.91814 -329.91814 -0.23030219 -0.68306206 0.32110248 -0.32894699 -329.91814 0 722100 -329.91814 -329.91814 -0.022763466 -0.0011180978 -0.03172674 -0.035445559 -329.91814 0 722200 -329.91814 -329.91814 0.00010566498 -7.5144347e-05 0.0006011961 -0.0002090568 -329.91814 0 722300 -329.91814 -329.91814 -3.1229825e-06 0.00033730967 -0.00040647165 5.9793028e-05 -329.91814 0 722400 -329.91814 -329.91814 1.4398351e-09 -1.5965365e-08 -2.1186172e-08 4.1471042e-08 -329.91814 0 722431 -329.91814 -329.91814 -1.7361417e-08 -1.5189954e-08 -7.9016014e-09 -2.8992696e-08 -329.91814 0 Loop time of 0.718774 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911204884 -329.918136317 -329.918136317 Force two-norm initial, final = 1.27614 4.62956e-11 Force max component initial, final = 1.23377 3.59919e-11 Final line search alpha, max atom move = 1 3.59919e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58571 | 0.58571 | 0.58571 | 0.0 | 81.49 Neigh | 0.043378 | 0.043378 | 0.043378 | 0.0 | 6.04 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.16 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.0659 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722431 -329.99519 -329.99519 -378.37116 -2.0304443 -48.476051 -1084.607 -329.99519 0 722500 -330.00357 -330.00357 -32.365962 -30.178818 -42.559503 -24.359566 -330.00357 0 722600 -330.0037 -330.0037 1.7638389 0.81628207 2.962943 1.5122917 -330.0037 0 722700 -330.0037 -330.0037 1.5268681 3.5147196 -1.0438983 2.1097831 -330.0037 0 722800 -330.0037 -330.0037 0.33620612 0.32213066 0.34973192 0.33675578 -330.0037 0 722900 -330.0037 -330.0037 -0.0631661 -0.059559913 -0.074503998 -0.05543439 -330.0037 0 723000 -330.0037 -330.0037 -0.00050301859 -0.0049127772 -0.0052188658 0.0086225872 -330.0037 0 723100 -330.0037 -330.0037 0.0030945184 0.0029413917 0.0037978437 0.0025443197 -330.0037 0 723200 -330.0037 -330.0037 3.0598237e-06 7.2647252e-05 5.087482e-06 -6.8555263e-05 -330.0037 0 723300 -330.0037 -330.0037 5.4918322e-07 -7.5279009e-06 2.7825951e-06 6.3928554e-06 -330.0037 0 723400 -330.0037 -330.0037 -1.0842405e-07 -1.5617528e-07 -6.1225173e-08 -1.078717e-07 -330.0037 0 723477 -330.0037 -330.0037 -6.711825e-09 -1.1844753e-08 -4.1772903e-09 -4.1134315e-09 -330.0037 0 Loop time of 0.873141 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.995185748 -330.003703421 -330.003703421 Force two-norm initial, final = 1.39334 1.75294e-11 Force max component initial, final = 1.34582 1.46895e-11 Final line search alpha, max atom move = 1 1.46895e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7257 | 0.7257 | 0.7257 | 0.0 | 83.11 Neigh | 0.036483 | 0.036483 | 0.036483 | 0.0 | 4.18 Comm | 0.026973 | 0.026973 | 0.026973 | 0.0 | 3.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.12 Other | | 0.08277 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723477 -330.08706 -330.08706 -391.47151 -11.282826 -38.346591 -1124.7851 -330.08706 0 723500 -330.09612 -330.09612 -10.128878 -8.2739113 -18.17348 -3.9392425 -330.09612 0 723600 -330.09667 -330.09667 23.220888 36.933803 20.906272 11.82259 -330.09667 0 723700 -330.09674 -330.09674 0.49673891 -0.34912919 0.43959655 1.3997494 -330.09674 0 723800 -330.09674 -330.09674 0.31108628 1.5823613 -0.084447431 -0.56465501 -330.09674 0 723900 -330.09674 -330.09674 0.29398061 0.39884609 0.22243461 0.26066111 -330.09674 0 724000 -330.09674 -330.09674 0.01579047 0.01002996 0.024505891 0.012835559 -330.09674 0 724100 -330.09674 -330.09674 0.00053661408 0.0009877362 -0.00012798681 0.00075009284 -330.09674 0 724200 -330.09674 -330.09674 5.5090644e-07 2.4565616e-06 -1.3232354e-06 5.1939312e-07 -330.09674 0 724217 -330.09674 -330.09674 -2.4819007e-06 -2.5491307e-06 -2.4424484e-06 -2.454123e-06 -330.09674 0 Loop time of 0.64122 on 1 procs for 740 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 = -330.087060434 -330.096736139 -330.096736139 Force two-norm initial, final = 1.44681 6.03451e-09 Force max component initial, final = 1.39519 3.16016e-09 Final line search alpha, max atom move = 1 3.16016e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51713 | 0.51713 | 0.51713 | 0.0 | 80.65 Neigh | 0.043186 | 0.043186 | 0.043186 | 0.0 | 6.74 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.21 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.11 Other | | 0.05943 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 724217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724217 -330.18225 -330.18225 -394.3149 -38.441933 -26.156812 -1118.3459 -330.18225 0 724300 -330.19237 -330.19237 5.0782158 4.9624452 5.4024379 4.8697643 -330.19237 0 724400 -330.19244 -330.19244 -0.15215119 2.5225492 -0.0307898 -2.9482129 -330.19244 0 724500 -330.19244 -330.19244 -0.3989413 -0.49481252 0.16832727 -0.87033865 -330.19244 0 724600 -330.19244 -330.19244 -0.76173006 -0.081016188 -1.7423049 -0.46186906 -330.19244 0 724700 -330.19244 -330.19244 -0.11657022 -0.2528771 0.018721823 -0.11555539 -330.19244 0 724800 -330.19244 -330.19244 -0.0062108076 -0.0070652625 0.0036909552 -0.015258115 -330.19244 0 724814 -330.19244 -330.19244 -0.0075474673 -0.0028296152 -0.003716185 -0.016096602 -330.19244 0 Loop time of 0.51303 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182248868 -330.19244154 -330.19244154 Force two-norm initial, final = 1.44132 2.58316e-05 Force max component initial, final = 1.38673 1.99642e-05 Final line search alpha, max atom move = 1 1.99642e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42041 | 0.42041 | 0.42041 | 0.0 | 81.95 Neigh | 0.027903 | 0.027903 | 0.027903 | 0.0 | 5.44 Comm | 0.016087 | 0.016087 | 0.016087 | 0.0 | 3.14 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.0479 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 724814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724814 -330.27481 -330.27481 -380.72446 -79.010076 -5.6059455 -1057.5574 -330.27481 0 724900 -330.28454 -330.28454 -13.889834 3.3204583 -2.0483932 -42.941566 -330.28454 0 725000 -330.28467 -330.28467 -1.8177736 -4.8606774 -0.77443614 0.18179286 -330.28467 0 725100 -330.28467 -330.28467 -0.95743452 0.11594897 -2.2706123 -0.71764022 -330.28467 0 725200 -330.28467 -330.28467 -0.023344534 -0.032506618 0.0083076456 -0.045834631 -330.28467 0 725300 -330.28467 -330.28467 0.032567621 0.0087639853 0.057538252 0.031400625 -330.28467 0 725400 -330.28467 -330.28467 0.024898821 -0.00049444504 0.037995934 0.037194973 -330.28467 0 725500 -330.28467 -330.28467 0.031034344 0.061061107 0.016680213 0.015361712 -330.28467 0 725600 -330.28467 -330.28467 -0.0064138803 0.00063334483 -0.019436193 -0.0004387927 -330.28467 0 725700 -330.28467 -330.28467 2.5594694e-05 -2.3198909e-05 -3.4321614e-06 0.00010341515 -330.28467 0 725743 -330.28467 -330.28467 -0.0010281822 -0.0010730613 -0.00096622578 -0.0010452596 -330.28467 0 Loop time of 0.804632 on 1 procs for 929 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 = -330.274808795 -330.284670254 -330.284670254 Force two-norm initial, final = 1.36774 2.21588e-06 Force max component initial, final = 1.31091 1.32942e-06 Final line search alpha, max atom move = 1 1.32942e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65819 | 0.65819 | 0.65819 | 0.0 | 81.80 Neigh | 0.044828 | 0.044828 | 0.044828 | 0.0 | 5.57 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 3.13 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.12 Other | | 0.07524 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725743 -330.35756 -330.35756 -337.70386 -118.57827 27.452607 -921.98592 -330.35756 0 725800 -330.36562 -330.36562 -1.5619056 17.493843 -8.5764935 -13.603066 -330.36562 0 725900 -330.36581 -330.36581 11.710356 19.47675 6.8127539 8.8415646 -330.36581 0 726000 -330.36582 -330.36582 0.60440936 0.1826268 0.46828456 1.1623167 -330.36582 0 726100 -330.36582 -330.36582 0.30763379 0.65693722 -0.14856312 0.41452728 -330.36582 0 726198 -330.36582 -330.36582 -0.0027138707 -0.0034936455 -0.0046563718 8.4052729e-06 -330.36582 0 Loop time of 0.418832 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 = -330.35756286 -330.365815603 -330.365815603 Force two-norm initial, final = 1.2007 1.31008e-05 Force max component initial, final = 1.14251 5.7679e-06 Final line search alpha, max atom move = 1 5.7679e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 77.71 Neigh | 0.04091 | 0.04091 | 0.04091 | 0.0 | 9.77 Comm | 0.014057 | 0.014057 | 0.014057 | 0.0 | 3.36 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.11 Other | | 0.03786 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726198 -330.4222 -330.4222 -254.96354 -145.59676 68.037028 -687.33089 -330.4222 0 726200 -330.42253 -330.42253 -72.852188 -110.75446 -111.41558 3.6134718 -330.42253 0 726300 -330.42744 -330.42744 -10.175429 -9.4392942 -21.04868 -0.038312835 -330.42744 0 726400 -330.42745 -330.42745 -1.4181637 -0.098979333 -2.6973627 -1.4581491 -330.42745 0 726500 -330.42746 -330.42746 -0.62547502 0.16554138 -1.1767663 -0.86520017 -330.42746 0 726600 -330.42746 -330.42746 -0.41733627 -1.1623734 -0.11555596 0.025920572 -330.42746 0 726700 -330.42746 -330.42746 -0.15533549 -0.406958 -0.059198103 0.00014963402 -330.42746 0 726800 -330.42746 -330.42746 -0.043509732 -0.09763353 0.021452779 -0.054348445 -330.42746 0 726900 -330.42746 -330.42746 -0.0069339235 -0.0064844477 -0.0002923142 -0.014025008 -330.42746 0 727000 -330.42746 -330.42746 -2.0511745e-05 -0.00011025783 -8.9461792e-05 0.00013818439 -330.42746 0 727100 -330.42746 -330.42746 -3.6942598e-07 -1.6607759e-06 -2.4841071e-07 8.0090865e-07 -330.42746 0 727200 -330.42746 -330.42746 2.1331659e-08 1.1516068e-07 3.9156806e-08 -9.0322513e-08 -330.42746 0 727250 -330.42746 -330.42746 -1.3467266e-08 -1.7773984e-08 -1.5504427e-08 -7.1233861e-09 -330.42746 0 Loop time of 0.912896 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422200005 -330.427456073 -330.427456073 Force two-norm initial, final = 0.911495 3.36806e-11 Force max component initial, final = 0.851488 2.20127e-11 Final line search alpha, max atom move = 1 2.20127e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74939 | 0.74939 | 0.74939 | 0.0 | 82.09 Neigh | 0.047462 | 0.047462 | 0.047462 | 0.0 | 5.20 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 3.12 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.12 Other | | 0.08627 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727250 -330.46185 -330.46185 -125.61142 -142.60105 114.95712 -349.19034 -330.46185 0 727300 -330.46347 -330.46347 8.4046621 2.0205955 16.033576 7.1598151 -330.46347 0 727400 -330.46352 -330.46352 0.17723418 1.2668858 -2.4768918 1.7417086 -330.46352 0 727500 -330.46353 -330.46353 -1.2721797 0.37461616 -2.8964168 -1.2947383 -330.46353 0 727600 -330.46353 -330.46353 -0.78367596 -1.8020129 -0.26082282 -0.2881922 -330.46353 0 727700 -330.46353 -330.46353 -0.19348612 -0.0047425572 -0.21796744 -0.35774836 -330.46353 0 727800 -330.46353 -330.46353 0.046645703 0.038940006 0.057289012 0.04370809 -330.46353 0 727900 -330.46353 -330.46353 0.0018580019 0.0024863608 0.0016420282 0.0014456167 -330.46353 0 728000 -330.46353 -330.46353 0.00044970837 0.00028052641 0.00062092293 0.00044767578 -330.46353 0 728100 -330.46353 -330.46353 -1.8927235e-09 1.0371361e-08 -1.4217058e-09 -1.4627826e-08 -330.46353 0 728125 -330.46353 -330.46353 4.8264343e-08 2.3975469e-08 2.1540832e-08 9.9276727e-08 -330.46353 0 Loop time of 0.774072 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.461847234 -330.463529106 -330.463529106 Force two-norm initial, final = 0.507644 1.46677e-10 Force max component initial, final = 0.432489 1.22976e-10 Final line search alpha, max atom move = 1 1.22976e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63463 | 0.63463 | 0.63463 | 0.0 | 81.99 Neigh | 0.040159 | 0.040159 | 0.040159 | 0.0 | 5.19 Comm | 0.02416 | 0.02416 | 0.02416 | 0.0 | 3.12 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.12 Other | | 0.07397 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 92 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 : 728125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728125 -330.47388 -330.47388 6.8937048 -138.27699 163.22258 -4.2644678 -330.47388 0 728200 -330.47402 -330.47402 -3.9696171 -1.251412 -7.7526073 -2.9048321 -330.47402 0 728300 -330.47402 -330.47402 -0.22747676 -0.12016655 -0.61228187 0.050018132 -330.47402 0 728400 -330.47402 -330.47402 0.097363998 0.099844422 0.099863179 0.092384394 -330.47402 0 728500 -330.47402 -330.47402 -2.4557317e-05 -0.0001623841 0.00013876912 -5.0056971e-05 -330.47402 0 728600 -330.47402 -330.47402 -1.7272891e-05 -2.1348393e-05 -2.2753032e-05 -7.7172483e-06 -330.47402 0 728700 -330.47402 -330.47402 6.0051058e-08 6.6148138e-08 6.3581963e-08 5.0423072e-08 -330.47402 0 728722 -330.47402 -330.47402 5.1700358e-09 6.5266149e-09 2.9757952e-09 6.0076973e-09 -330.47402 0 Loop time of 0.492654 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.473884888 -330.474021731 -330.474021731 Force two-norm initial, final = 0.267473 1.31971e-11 Force max component initial, final = 0.202134 8.08416e-12 Final line search alpha, max atom move = 1 8.08416e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42069 | 0.42069 | 0.42069 | 0.0 | 85.39 Neigh | 0.0083156 | 0.0083156 | 0.0083156 | 0.0 | 1.69 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 2.97 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.04829 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728722 -330.46044 -330.46044 128.02155 -150.08706 218.38755 315.76415 -330.46044 0 728800 -330.46138 -330.46138 -3.3956436 3.913486 -6.5848778 -7.5155389 -330.46138 0 728900 -330.46139 -330.46139 -0.0042131868 0.14067093 -0.2002492 0.046938704 -330.46139 0 729000 -330.46139 -330.46139 -0.022209474 -0.039723573 -0.015970128 -0.010934722 -330.46139 0 729058 -330.46139 -330.46139 0.013842975 0.015812893 0.018961501 0.0067545298 -330.46139 0 Loop time of 0.279825 on 1 procs for 336 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.46043983 -330.461392316 -330.461392316 Force two-norm initial, final = 0.524255 3.40788e-05 Force max component initial, final = 0.391042 2.34789e-05 Final line search alpha, max atom move = 1 2.34789e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22988 | 0.22988 | 0.22988 | 0.0 | 82.15 Neigh | 0.014799 | 0.014799 | 0.014799 | 0.0 | 5.29 Comm | 0.0087361 | 0.0087361 | 0.0087361 | 0.0 | 3.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.11 Other | | 0.02604 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 729058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729058 -330.42866 -330.42866 190.05465 -169.11056 237.95789 501.31661 -330.42866 0 729100 -330.43072 -330.43072 2.0770359 8.1319415 -1.7605492 -0.14028458 -330.43072 0 729200 -330.4308 -330.4308 -0.44278797 -0.93183668 1.2247631 -1.6212903 -330.4308 0 729300 -330.4308 -330.4308 0.016153459 -0.041187402 0.31017583 -0.22052805 -330.4308 0 729400 -330.4308 -330.4308 0.13676956 0.099479214 -0.007589936 0.31841941 -330.4308 0 729500 -330.4308 -330.4308 0.0020326198 -0.0029139693 0.017006949 -0.0079951201 -330.4308 0 729600 -330.4308 -330.4308 0.00095093077 -0.0079524495 0.03039461 -0.019589369 -330.4308 0 729700 -330.4308 -330.4308 -0.010643926 0.00062104164 -0.0048894203 -0.0276634 -330.4308 0 729800 -330.4308 -330.4308 -0.00091455157 0.00059114892 -0.0029288148 -0.00040598883 -330.4308 0 729887 -330.4308 -330.4308 7.6162452e-06 5.8879647e-05 4.0520359e-05 -7.6551271e-05 -330.4308 0 Loop time of 0.703731 on 1 procs for 829 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 = -330.428660374 -330.43079809 -330.43079809 Force two-norm initial, final = 0.742371 1.30365e-07 Force max component initial, final = 0.620883 9.47961e-08 Final line search alpha, max atom move = 1 9.47961e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59393 | 0.59393 | 0.59393 | 0.0 | 84.40 Neigh | 0.020391 | 0.020391 | 0.020391 | 0.0 | 2.90 Comm | 0.021261 | 0.021261 | 0.021261 | 0.0 | 3.02 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.06711 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 729887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729887 -330.38648 -330.38648 210.80679 -178.5608 231.29928 579.6819 -330.38648 0 729900 -330.38888 -330.38888 -11.255358 -3.2910454 -17.514395 -12.960633 -330.38888 0 730000 -330.38916 -330.38916 0.0065342366 0.12445135 -0.60278963 0.49794099 -330.38916 0 730100 -330.38917 -330.38917 0.83622016 0.84558273 0.85405751 0.80902023 -330.38917 0 730200 -330.38917 -330.38917 0.11701723 -0.57953413 0.37376005 0.55682577 -330.38917 0 730300 -330.38917 -330.38917 -0.0058764567 0.025556624 -0.035421423 -0.0077645709 -330.38917 0 730400 -330.38917 -330.38917 0.00020566641 0.0001468814 8.4578338e-05 0.00038553948 -330.38917 0 730500 -330.38917 -330.38917 1.4287882e-06 -3.0446283e-05 3.5208509e-05 -4.7586126e-07 -330.38917 0 730592 -330.38917 -330.38917 -1.9810031e-07 -1.9036265e-07 -1.7946572e-07 -2.2447257e-07 -330.38917 0 Loop time of 0.592172 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.386482427 -330.389165725 -330.389165725 Force two-norm initial, final = 0.832414 9.83218e-10 Force max component initial, final = 0.71803 2.78002e-10 Final line search alpha, max atom move = 1 2.78002e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49521 | 0.49521 | 0.49521 | 0.0 | 83.63 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 3.65 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.05 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.12 Other | | 0.05643 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 730592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730592 -330.34026 -330.34026 208.08373 -168.54214 210.1248 582.66855 -330.34026 0 730600 -330.34213 -330.34213 -32.780822 -77.309979 -31.09314 10.060653 -330.34213 0 730700 -330.34287 -330.34287 -9.1160037 -11.928389 -1.1564992 -14.263122 -330.34287 0 730800 -330.34288 -330.34288 0.29962261 0.97194763 -1.3426814 1.2696016 -330.34288 0 730900 -330.34288 -330.34288 0.0035894743 -0.0089541095 0.00074110498 0.018981427 -330.34288 0 731000 -330.34288 -330.34288 0.0025243105 -0.0070363583 0.015460014 -0.00085072456 -330.34288 0 731100 -330.34288 -330.34288 -0.00031797643 0.00038773524 0.00054902761 -0.0018906921 -330.34288 0 731142 -330.34288 -330.34288 0.001030986 0.0020494971 -0.00064730884 0.0016907697 -330.34288 0 Loop time of 0.468329 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 = -330.3402646 -330.342882317 -330.342882317 Force two-norm initial, final = 0.823739 5.16328e-06 Force max component initial, final = 0.721826 2.54001e-06 Final line search alpha, max atom move = 1 2.54001e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38061 | 0.38061 | 0.38061 | 0.0 | 81.27 Neigh | 0.029437 | 0.029437 | 0.029437 | 0.0 | 6.29 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.04282 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731142 -330.29505 -330.29505 192.87325 -137.87542 179.84561 536.64955 -330.29505 0 731200 -330.29722 -330.29722 -5.559463 -12.068312 2.5626127 -7.1726893 -330.29722 0 731300 -330.29724 -330.29724 0.51492692 0.8264065 1.2782204 -0.55984609 -330.29724 0 731400 -330.29724 -330.29724 -0.091549656 -0.15647279 -0.088785666 -0.029390515 -330.29724 0 731500 -330.29724 -330.29724 -0.47807926 -0.170074 -0.60705086 -0.65711293 -330.29724 0 731600 -330.29724 -330.29724 -0.018558198 -0.0011453352 -0.03345636 -0.021072899 -330.29724 0 731700 -330.29724 -330.29724 -0.0073238052 -0.016693724 -0.004013536 -0.001264156 -330.29724 0 731800 -330.29724 -330.29724 -0.0020320509 -0.0034971727 -0.0029614084 0.00036242854 -330.29724 0 731900 -330.29724 -330.29724 5.7717247e-06 -0.00015135561 -5.7579103e-05 0.00022624988 -330.29724 0 732000 -330.29724 -330.29724 2.5078723e-07 4.4822865e-07 7.2269876e-07 -4.1856573e-07 -330.29724 0 732092 -330.29724 -330.29724 1.0943389e-08 9.0984166e-09 1.0332033e-08 1.3399717e-08 -330.29724 0 Loop time of 0.765315 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295046104 -330.297244844 -330.297244844 Force two-norm initial, final = 0.748167 2.79163e-11 Force max component initial, final = 0.664903 1.66001e-11 Final line search alpha, max atom move = 1 1.66001e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64624 | 0.64624 | 0.64624 | 0.0 | 84.44 Neigh | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.79 Comm | 0.023198 | 0.023198 | 0.023198 | 0.0 | 3.03 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.13 Other | | 0.07332 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 732092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732092 -330.25493 -330.25493 171.47186 -86.270049 145.2355 455.45014 -330.25493 0 732100 -330.25606 -330.25606 -86.201783 -129.68639 -45.580384 -83.338571 -330.25606 0 732200 -330.2565 -330.2565 2.7126247 4.301995 2.2358712 1.6000079 -330.2565 0 732300 -330.2565 -330.2565 -0.20089829 0.2272469 -0.30908524 -0.52085654 -330.2565 0 732400 -330.2565 -330.2565 -0.23849494 0.067794345 -0.32716246 -0.45611671 -330.2565 0 732500 -330.2565 -330.2565 -0.010708669 -0.0037834175 -0.0083782077 -0.019964382 -330.2565 0 732600 -330.2565 -330.2565 -0.051007245 0.061548335 -0.11098261 -0.10358746 -330.2565 0 732700 -330.2565 -330.2565 -0.0034994019 -0.0033501514 -0.0033869181 -0.0037611364 -330.2565 0 732800 -330.2565 -330.2565 -0.00074176602 -0.0037871181 -0.0019935004 0.0035553204 -330.2565 0 732900 -330.2565 -330.2565 5.0393432e-06 -1.2325527e-05 8.36582e-06 1.9077736e-05 -330.2565 0 732906 -330.2565 -330.2565 7.4804068e-07 7.5844634e-06 3.3253498e-07 -5.6728764e-06 -330.2565 0 Loop time of 0.676467 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254925514 -330.256504985 -330.256504985 Force two-norm initial, final = 0.62475 1.57187e-08 Force max component initial, final = 0.564372 9.40069e-09 Final line search alpha, max atom move = 1 9.40069e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56331 | 0.56331 | 0.56331 | 0.0 | 83.27 Neigh | 0.027358 | 0.027358 | 0.027358 | 0.0 | 4.04 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 3.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.12 Other | | 0.06407 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 732906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732906 -330.22296 -330.22296 142.39295 -28.942013 107.78021 348.34066 -330.22296 0 733000 -330.22388 -330.22388 -0.4284828 -1.0730959 -0.25068731 0.038334773 -330.22388 0 733100 -330.22389 -330.22389 0.83807615 1.8298494 -0.22810555 0.91248457 -330.22389 0 733200 -330.22389 -330.22389 0.27281181 -0.022708611 0.24479303 0.59635102 -330.22389 0 733300 -330.22389 -330.22389 -0.01955238 -0.021689963 -0.014491721 -0.022475455 -330.22389 0 733400 -330.22389 -330.22389 6.9258245e-05 8.1648903e-05 6.6045239e-05 6.0080591e-05 -330.22389 0 733481 -330.22389 -330.22389 2.8567049e-05 1.3750325e-05 3.8671401e-05 3.327942e-05 -330.22389 0 Loop time of 0.47007 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222958802 -330.223885615 -330.223885615 Force two-norm initial, final = 0.47117 6.57665e-08 Force max component initial, final = 0.4317 4.79299e-08 Final line search alpha, max atom move = 1 4.79299e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39119 | 0.39119 | 0.39119 | 0.0 | 83.22 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 4.18 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 3.12 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.0439 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 733481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733481 -330.20111 -330.20111 99.713796 8.2086613 67.237935 223.69479 -330.20111 0 733500 -330.20147 -330.20147 -2.5313203 -2.1063839 -1.0888229 -4.398754 -330.20147 0 733600 -330.2015 -330.2015 -2.9637867 -3.3318115 -0.17371816 -5.3858305 -330.2015 0 733700 -330.2015 -330.2015 -0.49642766 -0.64569834 -0.00087167071 -0.84271298 -330.2015 0 733800 -330.2015 -330.2015 -0.73433269 -1.3589493 -0.62406077 -0.21998799 -330.2015 0 733900 -330.2015 -330.2015 -0.12811464 -0.16428136 -0.26815316 0.048090586 -330.2015 0 734000 -330.2015 -330.2015 -0.020137365 -0.036121675 -0.026030158 0.001739738 -330.2015 0 734100 -330.2015 -330.2015 -0.037727246 -0.015535853 -0.090169813 -0.0074760708 -330.2015 0 734200 -330.2015 -330.2015 -0.0023791439 -0.0023388069 -0.0022887887 -0.0025098363 -330.2015 0 734300 -330.2015 -330.2015 -6.2843021e-05 0.00017952109 0.00019991734 -0.0005679675 -330.2015 0 734400 -330.2015 -330.2015 1.7569395e-07 8.6944246e-07 -2.1576409e-07 -1.2659651e-07 -330.2015 0 734462 -330.2015 -330.2015 1.0513724e-08 -8.1749662e-09 -1.4668018e-08 5.4384156e-08 -330.2015 0 Loop time of 0.802936 on 1 procs for 981 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201105106 -330.201498817 -330.201498817 Force two-norm initial, final = 0.3016 8.81077e-11 Force max component initial, final = 0.277254 6.74044e-11 Final line search alpha, max atom move = 1 6.74044e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68285 | 0.68285 | 0.68285 | 0.0 | 85.04 Neigh | 0.016869 | 0.016869 | 0.016869 | 0.0 | 2.10 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 3.00 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.12 Other | | 0.0779 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 734462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734462 -330.19035 -330.19035 38.998407 9.0033775 23.436686 84.555158 -330.19035 0 734500 -330.19042 -330.19042 -9.6322857 -12.615665 -4.3637482 -11.917444 -330.19042 0 734600 -330.19043 -330.19043 -0.3159493 -0.53643336 -0.13120345 -0.28021109 -330.19043 0 734700 -330.19043 -330.19043 0.041793262 0.28813568 -1.8194559 1.6567 -330.19043 0 734800 -330.19043 -330.19043 0.01274223 -0.019703115 0.01815765 0.039772154 -330.19043 0 734845 -330.19043 -330.19043 0.00017093822 -0.0010466625 0.001539747 1.9730149e-05 -330.19043 0 Loop time of 0.320329 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19035434 -330.190426291 -330.190426291 Force two-norm initial, final = 0.115115 7.47539e-06 Force max component initial, final = 0.104808 1.90862e-06 Final line search alpha, max atom move = 1 1.90862e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27243 | 0.27243 | 0.27243 | 0.0 | 85.05 Neigh | 0.0063903 | 0.0063903 | 0.0063903 | 0.0 | 1.99 Comm | 0.0095906 | 0.0095906 | 0.0095906 | 0.0 | 2.99 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.12 Other | | 0.03143 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 734845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734845 -330.19099 -330.19099 -32.299478 -14.129806 -20.778913 -61.989714 -330.19099 0 734900 -330.19103 -330.19103 3.8940195 1.4685763 6.7088699 3.5046123 -330.19103 0 735000 -330.19103 -330.19103 0.11683687 0.43144913 -0.40697783 0.32603932 -330.19103 0 735100 -330.19103 -330.19103 0.33623313 -0.1115071 0.90911576 0.21109073 -330.19103 0 735200 -330.19103 -330.19103 0.020613407 0.022033661 0.039938325 -0.0001317654 -330.19103 0 735300 -330.19103 -330.19103 -0.18151141 0.056171429 -0.20164094 -0.39906473 -330.19103 0 735400 -330.19103 -330.19103 0.0004962003 0.0023828296 -0.00060069504 -0.00029353363 -330.19103 0 735425 -330.19103 -330.19103 0.012328578 0.007492203 0.013843852 0.015649679 -330.19103 0 Loop time of 0.463509 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.190991605 -330.191027202 -330.191027202 Force two-norm initial, final = 0.0865171 2.75336e-05 Force max component initial, final = 0.07684 1.93987e-05 Final line search alpha, max atom move = 1 1.93987e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3972 | 0.3972 | 0.3972 | 0.0 | 85.69 Neigh | 0.0069215 | 0.0069215 | 0.0069215 | 0.0 | 1.49 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 2.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.11 Other | | 0.04496 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 735425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735425 -330.20292 -330.20292 -96.359043 -24.902357 -63.417127 -200.75765 -330.20292 0 735500 -330.20321 -330.20321 -3.1344551 -10.572559 3.176692 -2.0074987 -330.20321 0 735600 -330.20322 -330.20322 0.85871364 -0.39059631 1.4120229 1.5547143 -330.20322 0 735700 -330.20322 -330.20322 0.14225568 -0.16231097 0.75152596 -0.16244794 -330.20322 0 735800 -330.20322 -330.20322 0.23965327 0.50005305 0.31954738 -0.10064063 -330.20322 0 735900 -330.20322 -330.20322 0.038557798 0.072867732 0.044506835 -0.0017011714 -330.20322 0 736000 -330.20322 -330.20322 0.04462171 0.059646845 0.076102241 -0.0018839555 -330.20322 0 736100 -330.20322 -330.20322 0.031909175 0.055950841 0.030831084 0.008945599 -330.20322 0 736122 -330.20322 -330.20322 0.0087091777 0.025651792 0.008683349 -0.0082076076 -330.20322 0 Loop time of 0.599793 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.202919353 -330.203220221 -330.203220221 Force two-norm initial, final = 0.272119 3.83236e-05 Force max component initial, final = 0.248845 3.17939e-05 Final line search alpha, max atom move = 1 3.17939e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4967 | 0.4967 | 0.4967 | 0.0 | 82.81 Neigh | 0.025274 | 0.025274 | 0.025274 | 0.0 | 4.21 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.11 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.0582 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736122 -330.22558 -330.22558 -143.02346 -3.29636 -103.15425 -322.61977 -330.22558 0 736200 -330.22636 -330.22636 -4.1986038 0.57324127 -11.742365 -1.4266882 -330.22636 0 736300 -330.22637 -330.22637 0.90357257 -0.92886037 1.4998724 2.1397057 -330.22637 0 736400 -330.22637 -330.22637 0.4742556 1.0733938 -0.016691377 0.36606436 -330.22637 0 736500 -330.22637 -330.22637 7.5470492e-06 -0.01221772 -0.041372437 0.053612798 -330.22637 0 736600 -330.22637 -330.22637 -3.8396611e-07 -0.0021612083 -4.3695128e-05 0.0022037516 -330.22637 0 736700 -330.22637 -330.22637 -2.1872724e-05 -7.0986415e-05 -3.2923008e-05 3.8291249e-05 -330.22637 0 736800 -330.22637 -330.22637 -1.9888969e-05 -3.7379495e-05 -2.8728421e-05 6.4410086e-06 -330.22637 0 736900 -330.22637 -330.22637 -4.1792477e-09 -4.6682852e-09 -8.2280075e-09 3.5854961e-10 -330.22637 0 737000 -330.22637 -330.22637 1.0004145e-08 -1.0110966e-08 2.4123599e-08 1.5999804e-08 -330.22637 0 737013 -330.22637 -330.22637 -1.9969116e-09 -2.3230768e-10 -2.7223035e-09 -3.0361237e-09 -330.22637 0 Loop time of 0.749936 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22558032 -330.226369114 -330.226369114 Force two-norm initial, final = 0.434828 7.42585e-12 Force max component initial, final = 0.399866 3.76319e-12 Final line search alpha, max atom move = 1 3.76319e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62672 | 0.62672 | 0.62672 | 0.0 | 83.57 Neigh | 0.025939 | 0.025939 | 0.025939 | 0.0 | 3.46 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.05 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.13 Other | | 0.07328 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737013 -330.25758 -330.25758 -172.54951 44.45409 -136.88278 -425.21984 -330.25758 0 737100 -330.25898 -330.25898 -4.0373376 -10.902351 2.8977326 -4.1073941 -330.25898 0 737200 -330.259 -330.259 -0.17959204 0.16172828 -0.20583538 -0.49466901 -330.259 0 737300 -330.25901 -330.25901 0.56392515 0.1112542 0.70506123 0.87546001 -330.25901 0 737400 -330.25901 -330.25901 0.078113624 -0.051084551 0.18134476 0.10408067 -330.25901 0 737481 -330.25901 -330.25901 -0.029476839 -0.014251456 -0.034147816 -0.040031246 -330.25901 0 Loop time of 0.425036 on 1 procs for 468 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 = -330.257583904 -330.259005251 -330.259005251 Force two-norm initial, final = 0.575925 7.44461e-05 Force max component initial, final = 0.526974 4.96141e-05 Final line search alpha, max atom move = 1 4.96141e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33322 | 0.33322 | 0.33322 | 0.0 | 78.40 Neigh | 0.038181 | 0.038181 | 0.038181 | 0.0 | 8.98 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 3.34 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.03892 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737481 -330.29663 -330.29663 -192.44781 96.237971 -165.77204 -507.80936 -330.29663 0 737500 -330.29839 -330.29839 -17.247834 -63.197176 52.431697 -40.978023 -330.29839 0 737600 -330.2987 -330.2987 1.8822931 -1.4639732 4.7815815 2.3292709 -330.2987 0 737700 -330.29872 -330.29872 1.8591413 -0.45000833 1.2071493 4.8202829 -330.29872 0 737800 -330.29872 -330.29872 0.13129686 -0.020405425 0.19703198 0.21726403 -330.29872 0 737900 -330.29872 -330.29872 0.0021092936 0.0044063249 0.002130778 -0.00020922203 -330.29872 0 738000 -330.29872 -330.29872 0.0011230316 0.00078950801 0.0013227282 0.0012568585 -330.29872 0 738100 -330.29872 -330.29872 -0.00037871617 -0.00061670932 5.0856622e-05 -0.00057029582 -330.29872 0 738129 -330.29872 -330.29872 3.0023756e-06 7.2905462e-05 -1.1430995e-05 -5.246734e-05 -330.29872 0 Loop time of 0.562551 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296627593 -330.298717681 -330.298717681 Force two-norm initial, final = 0.695404 1.2308e-07 Force max component initial, final = 0.629239 9.03085e-08 Final line search alpha, max atom move = 1 9.03085e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.449 | 0.449 | 0.449 | 0.0 | 79.82 Neigh | 0.042547 | 0.042547 | 0.042547 | 0.0 | 7.56 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 3.26 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.05187 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738129 -330.33952 -330.33952 -209.23942 131.56306 -193.37877 -565.90255 -330.33952 0 738200 -330.34209 -330.34209 -40.954108 -32.503578 -23.342423 -67.016324 -330.34209 0 738300 -330.34215 -330.34215 -1.688337 -4.1332832 -3.5629984 2.6312705 -330.34215 0 738400 -330.34215 -330.34215 -0.19523944 0.11531387 0.5215616 -1.2225938 -330.34215 0 738500 -330.34215 -330.34215 -0.00054342496 -0.033773271 -0.03792563 0.070068626 -330.34215 0 738600 -330.34215 -330.34215 0.002536455 0.0028309291 0.0023867398 0.0023916961 -330.34215 0 738617 -330.34215 -330.34215 0.0032463055 0.0086797587 0.0025200433 -0.0014608856 -330.34215 0 Loop time of 0.427121 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 = energy tolerance Energy initial, next-to-last, final = -330.339524257 -330.342150894 -330.342150894 Force two-norm initial, final = 0.783401 1.13647e-05 Force max component initial, final = 0.701113 1.07491e-05 Final line search alpha, max atom move = 1 1.07491e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33286 | 0.33286 | 0.33286 | 0.0 | 77.93 Neigh | 0.040548 | 0.040548 | 0.040548 | 0.0 | 9.49 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 3.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.11 Other | | 0.03891 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738617 -330.38193 -330.38193 -216.25252 149.12009 -217.42323 -580.45442 -330.38193 0 738700 -330.38476 -330.38476 -0.41461628 -5.3247159 8.3131121 -4.232245 -330.38476 0 738800 -330.3848 -330.3848 0.31163445 1.2494899 -0.47350703 0.15892048 -330.3848 0 738900 -330.3848 -330.3848 0.36263646 -0.010667026 2.3242071 -1.2256307 -330.3848 0 739000 -330.3848 -330.3848 0.026557024 -0.035408173 0.1090762 0.0060030418 -330.3848 0 739100 -330.3848 -330.3848 0.054938519 8.3478663e-06 0.080444615 0.084362595 -330.3848 0 739200 -330.3848 -330.3848 0.0024932543 0.004094563 0.00027127231 0.0031139276 -330.3848 0 739291 -330.3848 -330.3848 -0.00026655045 -0.00057252658 -0.00077306428 0.00054593951 -330.3848 0 Loop time of 0.569863 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381927587 -330.384803568 -330.384803568 Force two-norm initial, final = 0.814737 1.57804e-06 Force max component initial, final = 0.719022 9.57571e-07 Final line search alpha, max atom move = 1 9.57571e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46966 | 0.46966 | 0.46966 | 0.0 | 82.42 Neigh | 0.027091 | 0.027091 | 0.027091 | 0.0 | 4.75 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 3.11 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.12 Other | | 0.05455 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739291 -330.41805 -330.41805 -196.76855 159.28941 -229.57252 -520.02253 -330.41805 0 739300 -330.41997 -330.41997 -57.989296 -72.010614 -38.839966 -63.117309 -330.41997 0 739400 -330.42057 -330.42057 -3.384263 -6.4159871 -1.1715444 -2.5652576 -330.42057 0 739500 -330.42058 -330.42058 -0.44723953 -1.3974068 0.53036326 -0.47467503 -330.42058 0 739600 -330.42058 -330.42058 -0.44198574 -0.14228441 -0.31945135 -0.86422146 -330.42058 0 739700 -330.42058 -330.42058 0.087974883 0.14371628 0.5114843 -0.39127593 -330.42058 0 739800 -330.42058 -330.42058 0.0011277947 -0.0063052018 0.0049851523 0.0047034335 -330.42058 0 739900 -330.42058 -330.42058 -5.702672e-06 -4.9758393e-06 1.1224648e-06 -1.3254642e-05 -330.42058 0 739976 -330.42058 -330.42058 -9.3162669e-06 -8.7598653e-06 -9.4323291e-06 -9.7566064e-06 -330.42058 0 Loop time of 0.579242 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418051228 -330.42057685 -330.42057685 Force two-norm initial, final = 0.753624 2.00383e-08 Force max component initial, final = 0.644051 1.20857e-08 Final line search alpha, max atom move = 1 1.20857e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47629 | 0.47629 | 0.47629 | 0.0 | 82.23 Neigh | 0.028203 | 0.028203 | 0.028203 | 0.0 | 4.87 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 3.16 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.0556 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739976 -330.44031 -330.44031 -141.64788 162.54393 -225.43511 -362.05245 -330.44031 0 740000 -330.44162 -330.44162 6.9878556 -30.558129 47.923296 3.5983997 -330.44162 0 740100 -330.44174 -330.44174 4.422097 8.318878 5.7407336 -0.79332068 -330.44174 0 740200 -330.44174 -330.44174 -0.33416193 0.19003845 -0.81402137 -0.37850287 -330.44174 0 740300 -330.44174 -330.44174 0.091349551 0.14506516 -0.21036547 0.33934896 -330.44174 0 740400 -330.44174 -330.44174 -0.192621 0.27529779 -0.18589797 -0.66726284 -330.44174 0 740500 -330.44174 -330.44174 -0.03873951 -0.039463866 -0.060239422 -0.01651524 -330.44174 0 740600 -330.44174 -330.44174 -0.058676479 -0.088714068 -0.061215345 -0.026100024 -330.44174 0 740700 -330.44174 -330.44174 0.007655519 -0.0021051288 0.010168925 0.014902761 -330.44174 0 740800 -330.44174 -330.44174 -1.8567894e-05 1.9359839e-05 -1.2875124e-05 -6.2188395e-05 -330.44174 0 740829 -330.44174 -330.44174 1.7366552e-05 6.9573731e-05 -6.1257205e-05 4.378313e-05 -330.44174 0 Loop time of 0.719748 on 1 procs for 853 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 = -330.440312688 -330.441741274 -330.441741274 Force two-norm initial, final = 0.580732 3.07937e-07 Force max component initial, final = 0.44833 8.61131e-08 Final line search alpha, max atom move = 1 8.61131e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60048 | 0.60048 | 0.60048 | 0.0 | 83.43 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 3.56 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 3.10 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.12 Other | | 0.0703 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 740829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740829 -330.44073 -330.44073 -34.296141 168.34723 -193.80971 -77.425949 -330.44073 0 740900 -330.44099 -330.44099 -0.43336766 -0.82925577 -0.79760942 0.3267622 -330.44099 0 741000 -330.44099 -330.44099 -2.5909109 -0.34801917 -2.1846023 -5.2401112 -330.44099 0 741100 -330.44099 -330.44099 -1.4314437 -1.4537143 -2.4144928 -0.42612395 -330.44099 0 741200 -330.44099 -330.44099 -0.21525118 -0.25717939 -0.10006175 -0.28851242 -330.44099 0 741300 -330.44099 -330.44099 0.026832866 0.023382692 0.21275753 -0.15564162 -330.44099 0 741400 -330.44099 -330.44099 -0.0038673102 -0.016373044 0.017733284 -0.012962171 -330.44099 0 741500 -330.44099 -330.44099 -0.0018901537 -0.007737601 0.0055732826 -0.0035061426 -330.44099 0 741600 -330.44099 -330.44099 -4.0511007e-05 8.1041991e-05 0.00025907267 -0.00046164768 -330.44099 0 741636 -330.44099 -330.44099 -4.4539748e-05 -8.5278896e-05 -6.0755584e-05 1.2415236e-05 -330.44099 0 Loop time of 0.66634 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440731981 -330.44099238 -330.44099238 Force two-norm initial, final = 0.335783 1.35639e-07 Force max component initial, final = 0.239967 1.05557e-07 Final line search alpha, max atom move = 1 1.05557e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56359 | 0.56359 | 0.56359 | 0.0 | 84.58 Neigh | 0.015553 | 0.015553 | 0.015553 | 0.0 | 2.33 Comm | 0.020754 | 0.020754 | 0.020754 | 0.0 | 3.11 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.12 Other | | 0.06546 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 741636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741636 -330.4128 -330.4128 170.84326 225.80621 -142.76317 429.48675 -330.4128 0 741700 -330.41447 -330.41447 0.55479821 0.99186201 3.0514666 -2.378934 -330.41447 0 741800 -330.41451 -330.41451 0.95664654 -0.067016462 2.1912398 0.74571625 -330.41451 0 741900 -330.41451 -330.41451 2.8378082 4.8030424 3.4797024 0.23067979 -330.41451 0 742000 -330.41451 -330.41451 -0.1707147 -0.18452938 -0.067029968 -0.26058473 -330.41451 0 742100 -330.41451 -330.41451 -0.12541745 -0.058596754 -0.093726783 -0.2239288 -330.41451 0 742200 -330.41451 -330.41451 -0.0049740212 -0.026956719 -0.046352911 0.058387566 -330.41451 0 742300 -330.41451 -330.41451 0.12463928 0.18649829 0.18016636 0.0072531927 -330.41451 0 742400 -330.41451 -330.41451 -0.094475856 -0.14160933 -0.077524872 -0.064293364 -330.41451 0 742500 -330.41451 -330.41451 -0.0011155951 2.6848095e-05 -0.004319638 0.00094600453 -330.41451 0 Loop time of 0.726727 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412797794 -330.414514252 -330.414514252 Force two-norm initial, final = 0.645742 5.93236e-06 Force max component initial, final = 0.531756 5.35032e-06 Final line search alpha, max atom move = 1 5.35032e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 84.18 Neigh | 0.019312 | 0.019312 | 0.019312 | 0.0 | 2.66 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 3.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.13 Other | | 0.07202 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742500 -330.35547 -330.35547 370.78414 263.59994 -92.738586 941.49107 -330.35547 0 742600 -330.3619 -330.3619 36.634349 2.8175412 55.692359 51.393147 -330.3619 0 742700 -330.36195 -330.36195 0.60099475 1.4083515 -3.7020781 4.0967109 -330.36195 0 742800 -330.36195 -330.36195 0.18732692 0.63227832 -0.041730335 -0.028567221 -330.36195 0 742900 -330.36195 -330.36195 0.72282819 0.96564772 1.0346771 0.16815976 -330.36195 0 743000 -330.36195 -330.36195 0.068412053 0.11158378 -0.15525121 0.24890359 -330.36195 0 743100 -330.36195 -330.36195 0.012015424 -0.031753331 -0.0080279667 0.075827569 -330.36195 0 743200 -330.36195 -330.36195 0.0013377076 0.0080716802 -0.0077115226 0.0036529652 -330.36195 0 743300 -330.36195 -330.36195 0.00085259035 0.00076281481 -3.9037792e-05 0.001833994 -330.36195 0 743400 -330.36195 -330.36195 2.4607796e-05 2.7379147e-05 2.0047836e-05 2.6396406e-05 -330.36195 0 743500 -330.36195 -330.36195 3.1475337e-07 -9.9566808e-07 1.3142887e-06 6.256395e-07 -330.36195 0 743599 -330.36195 -330.36195 -2.2239716e-09 -6.4195664e-10 -8.1543114e-09 2.1243532e-09 -330.36195 0 Loop time of 0.910725 on 1 procs for 1099 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355474612 -330.361949399 -330.361949399 Force two-norm initial, final = 1.26002 1.45025e-11 Force max component initial, final = 1.16583 1.01022e-11 Final line search alpha, max atom move = 1 1.01022e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76406 | 0.76406 | 0.76406 | 0.0 | 83.90 Neigh | 0.027944 | 0.027944 | 0.027944 | 0.0 | 3.07 Comm | 0.0279 | 0.0279 | 0.0279 | 0.0 | 3.06 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.12 Other | | 0.08951 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 743599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743599 -330.27857 -330.27857 462.96744 217.10162 -45.277507 1217.0782 -330.27857 0 743600 -330.27917 -330.27917 -373.173 -469.0265 -602.36973 -48.12276 -330.27917 0 743700 -330.28866 -330.28866 1.5768188 2.1141056 -0.78063663 3.3969873 -330.28866 0 743800 -330.28871 -330.28871 0.1481649 1.7321474 -0.41970201 -0.86795064 -330.28871 0 743900 -330.28871 -330.28871 -0.00064470567 0.045849559 -0.14349196 0.095708281 -330.28871 0 744000 -330.28871 -330.28871 -0.019715389 -0.092807107 0.037686105 -0.0040251657 -330.28871 0 744083 -330.28871 -330.28871 0.0020887291 0.00096727501 0.0036200982 0.001678814 -330.28871 0 Loop time of 0.464286 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278573039 -330.288713307 -330.288713307 Force two-norm initial, final = 1.59064 1.02604e-05 Force max component initial, final = 1.50747 4.48589e-06 Final line search alpha, max atom move = 1 4.48589e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35654 | 0.35654 | 0.35654 | 0.0 | 76.79 Neigh | 0.048424 | 0.048424 | 0.048424 | 0.0 | 10.43 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 3.39 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.0429 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744083 -330.19099 -330.19099 496.37111 147.14818 -5.1048089 1347.07 -330.19099 0 744100 -330.20194 -330.20194 45.489975 50.348339 53.139932 32.981652 -330.20194 0 744200 -330.20291 -330.20291 -10.911454 -14.35989 -7.6902107 -10.684262 -330.20291 0 744300 -330.20296 -330.20296 -0.76116857 0.75778827 -0.95231775 -2.0889762 -330.20296 0 744400 -330.20296 -330.20296 0.073650854 -0.11908389 0.12347894 0.21655751 -330.20296 0 744500 -330.20296 -330.20296 -0.0063461992 0.068522935 -0.040430361 -0.047131171 -330.20296 0 744600 -330.20296 -330.20296 -3.2762415e-05 -0.00015258865 4.9770312e-05 4.5310898e-06 -330.20296 0 744700 -330.20296 -330.20296 -1.2501837e-07 2.4344724e-07 -3.3091462e-07 -2.8758773e-07 -330.20296 0 744800 -330.20296 -330.20296 3.1540171e-08 3.0683142e-08 2.4913004e-08 3.9024367e-08 -330.20296 0 744822 -330.20296 -330.20296 -4.6155335e-09 -1.0313023e-09 -4.0286038e-09 -8.7866943e-09 -330.20296 0 Loop time of 0.657946 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.190985679 -330.202959714 -330.202959714 Force two-norm initial, final = 1.74377 1.32627e-11 Force max component initial, final = 1.669 1.08836e-11 Final line search alpha, max atom move = 1 1.08836e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52401 | 0.52401 | 0.52401 | 0.0 | 79.64 Neigh | 0.050216 | 0.050216 | 0.050216 | 0.0 | 7.63 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 3.28 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.11 Other | | 0.06126 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744822 -330.10003 -330.10003 493.4839 77.666691 22.062762 1380.7223 -330.10003 0 744900 -330.11205 -330.11205 -14.896039 -33.926418 13.20037 -23.962071 -330.11205 0 745000 -330.11217 -330.11217 -6.6459526 -0.81125779 -18.279225 -0.84737469 -330.11217 0 745100 -330.1122 -330.1122 -0.44113012 -0.65018529 -1.0000943 0.32688927 -330.1122 0 745200 -330.11221 -330.11221 2.7165268 2.4552283 3.7686076 1.9257444 -330.11221 0 745300 -330.11221 -330.11221 -0.0098853787 -0.0083248865 -0.042888105 0.021556856 -330.11221 0 745400 -330.11221 -330.11221 -0.024330955 -0.031653408 -0.016811148 -0.02452831 -330.11221 0 745500 -330.11221 -330.11221 -2.1728958e-05 -8.5970015e-05 0.00018053665 -0.00015975351 -330.11221 0 745600 -330.11221 -330.11221 -1.6250627e-07 -8.4538574e-08 -4.9941264e-08 -3.5303896e-07 -330.11221 0 745629 -330.11221 -330.11221 8.3898576e-08 1.4124994e-07 2.2262181e-08 8.8183606e-08 -330.11221 0 Loop time of 0.735523 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.100027115 -330.112207844 -330.112207844 Force two-norm initial, final = 1.77959 2.19345e-10 Force max component initial, final = 1.71128 1.75172e-10 Final line search alpha, max atom move = 1 1.75172e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56526 | 0.56526 | 0.56526 | 0.0 | 76.85 Neigh | 0.0779 | 0.0779 | 0.0779 | 0.0 | 10.59 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 3.41 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.12 Other | | 0.06625 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 195 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745629 -330.01105 -330.01105 474.54927 25.955499 39.672289 1358.02 -330.01105 0 745700 -330.0223 -330.0223 8.1505906 26.897357 -3.7630704 1.3174857 -330.0223 0 745800 -330.02243 -330.02243 -0.077901389 -0.087858697 -0.18818057 0.042335103 -330.02243 0 745900 -330.02243 -330.02243 0.23357321 -0.045092471 0.8303878 -0.084575687 -330.02243 0 746000 -330.02243 -330.02243 0.003631924 -0.055212222 0.18307706 -0.11696906 -330.02243 0 746100 -330.02243 -330.02243 0.015202473 -0.016773369 0.078367475 -0.015986688 -330.02243 0 746200 -330.02243 -330.02243 0.00014943347 -0.00033603825 -0.00040921019 0.0011935488 -330.02243 0 746259 -330.02243 -330.02243 0.00014127747 0.0012283728 -0.00045431213 -0.00035022822 -330.02243 0 Loop time of 0.550408 on 1 procs for 630 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 = -330.011049261 -330.02243109 -330.02243109 Force two-norm initial, final = 1.74718 1.74675e-06 Force max component initial, final = 1.68375 1.52391e-06 Final line search alpha, max atom move = 1 1.52391e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43869 | 0.43869 | 0.43869 | 0.0 | 79.70 Neigh | 0.041504 | 0.041504 | 0.041504 | 0.0 | 7.54 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 3.24 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.0516 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746259 -329.92819 -329.92819 443.02594 -5.1785298 49.017546 1285.2388 -329.92819 0 746300 -329.93778 -329.93778 9.0347844 -24.601831 27.851369 23.854815 -329.93778 0 746400 -329.93816 -329.93816 -8.0682193 0.17796097 -9.3790165 -15.003602 -329.93816 0 746500 -329.93816 -329.93816 -1.2363807 -3.063834 -1.1459584 0.50065027 -329.93816 0 746600 -329.93816 -329.93816 -0.36151103 0.35725902 -1.0678286 -0.37396353 -329.93816 0 746700 -329.93816 -329.93816 -0.36803095 0.052596576 -0.40394886 -0.75274057 -329.93816 0 746800 -329.93816 -329.93816 -0.063818978 0.013604841 0.13821877 -0.34328055 -329.93816 0 746900 -329.93816 -329.93816 -0.092323478 -0.065466059 -0.18906044 -0.022443938 -329.93816 0 747000 -329.93816 -329.93816 -0.00068226586 0.0054040993 0.0053015628 -0.01275246 -329.93816 0 747081 -329.93816 -329.93816 -0.00027211372 -0.0002980477 -0.00028157864 -0.00023671481 -329.93816 0 Loop time of 0.711798 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.928189798 -329.938162209 -329.938162209 Force two-norm initial, final = 1.65255 6.82811e-07 Force max component initial, final = 1.59407 3.69876e-07 Final line search alpha, max atom move = 1 3.69876e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58582 | 0.58582 | 0.58582 | 0.0 | 82.30 Neigh | 0.034186 | 0.034186 | 0.034186 | 0.0 | 4.80 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 3.15 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.12 Other | | 0.06837 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747081 -329.92019 -329.92019 86.487388 31.664929 -36.326318 264.12355 -329.92019 0 747100 -329.92057 -329.92057 5.6448206 -18.552071 7.0555076 28.431026 -329.92057 0 747200 -329.9206 -329.9206 0.7358522 2.7637244 -0.85597581 0.29980802 -329.9206 0 747300 -329.9206 -329.9206 0.32614418 0.34101799 0.23422657 0.40318797 -329.9206 0 747400 -329.9206 -329.9206 0.011195708 0.01871008 -0.00092621518 0.015803259 -329.9206 0 747490 -329.9206 -329.9206 -1.2214843e-05 -0.00012392824 -0.00011769829 0.000204982 -329.9206 0 Loop time of 0.365816 on 1 procs for 409 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 = -329.92018682 -329.920599896 -329.920599896 Force two-norm initial, final = 0.343264 7.77973e-07 Force max component initial, final = 0.327706 2.54315e-07 Final line search alpha, max atom move = 1 2.54315e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29291 | 0.29291 | 0.29291 | 0.0 | 80.07 Neigh | 0.026253 | 0.026253 | 0.026253 | 0.0 | 7.18 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 3.22 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.11 Other | | 0.03437 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747490 -329.83634 -329.83634 408.56044 -14.858811 51.578888 1188.9613 -329.83634 0 747500 -329.84352 -329.84352 -58.234592 -49.808358 -161.91535 37.019934 -329.84352 0 747600 -329.84452 -329.84452 8.6374263 -7.4001594 14.144567 19.167872 -329.84452 0 747700 -329.84453 -329.84453 -1.2766235 -1.2118997 -2.0880891 -0.52988159 -329.84453 0 747800 -329.84454 -329.84454 0.73940131 0.49704255 1.8046899 -0.083528503 -329.84454 0 747900 -329.84454 -329.84454 0.22364542 0.085307085 0.32157403 0.26405515 -329.84454 0 748000 -329.84454 -329.84454 -0.1225088 -0.15822311 -0.14897564 -0.060327648 -329.84454 0 748100 -329.84454 -329.84454 0.025482039 0.025064116 0.019188763 0.032193238 -329.84454 0 748200 -329.84454 -329.84454 6.2081194e-05 -0.0012824629 0.0013817181 8.69883e-05 -329.84454 0 748300 -329.84454 -329.84454 -1.6367774e-07 -5.8817019e-08 -9.5227372e-08 -3.3698883e-07 -329.84454 0 748382 -329.84454 -329.84454 -9.1507965e-09 -6.9426841e-08 2.9449945e-08 1.2524506e-08 -329.84454 0 Loop time of 0.765753 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.836336578 -329.844539738 -329.844539738 Force two-norm initial, final = 1.52784 9.72232e-11 Force max component initial, final = 1.47529 8.61901e-11 Final line search alpha, max atom move = 1 8.61901e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62853 | 0.62853 | 0.62853 | 0.0 | 82.08 Neigh | 0.038448 | 0.038448 | 0.038448 | 0.0 | 5.02 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 3.16 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.12 Other | | 0.07352 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748382 -329.77232 -329.77232 344.04091 -43.381471 41.596347 1033.9079 -329.77232 0 748400 -329.77805 -329.77805 -10.382121 -16.83194 -18.240873 3.9264497 -329.77805 0 748500 -329.77844 -329.77844 0.047895076 1.5718459 -1.3020835 -0.12607716 -329.77844 0 748600 -329.77845 -329.77845 -0.5428694 -0.64667779 -0.61859671 -0.36333372 -329.77845 0 748700 -329.77845 -329.77845 -0.58950658 -0.34740038 -1.1866748 -0.23444456 -329.77845 0 748800 -329.77845 -329.77845 -0.52135115 -0.57928091 -0.64693692 -0.33783562 -329.77845 0 748900 -329.77845 -329.77845 -0.013972532 0.010378695 -0.021145285 -0.031151005 -329.77845 0 749000 -329.77845 -329.77845 -0.020789635 -0.035613936 -0.027025587 0.00027061985 -329.77845 0 749100 -329.77845 -329.77845 -2.9510386e-06 -3.8364156e-05 -3.7095377e-05 6.6606416e-05 -329.77845 0 749200 -329.77845 -329.77845 -1.4639102e-07 -7.9572139e-08 -2.1045903e-07 -1.491419e-07 -329.77845 0 749300 -329.77845 -329.77845 -1.388715e-09 -1.2413542e-09 2.34531e-09 -5.2701007e-09 -329.77845 0 749334 -329.77845 -329.77845 1.8359048e-09 4.092712e-09 1.8500834e-09 -4.3508098e-10 -329.77845 0 Loop time of 0.805356 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.772322166 -329.778454995 -329.778454995 Force two-norm initial, final = 1.32914 6.18679e-12 Force max component initial, final = 1.28332 5.08227e-12 Final line search alpha, max atom move = 1 5.08227e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66371 | 0.66371 | 0.66371 | 0.0 | 82.41 Neigh | 0.03862 | 0.03862 | 0.03862 | 0.0 | 4.80 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 3.14 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.12 Other | | 0.07657 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749334 -329.71816 -329.71816 280.30544 -59.241576 31.426916 868.73097 -329.71816 0 749400 -329.72234 -329.72234 -1.0174941 -3.0284462 -2.7896653 2.7656293 -329.72234 0 749500 -329.7224 -329.7224 -0.73812339 1.1155385 -2.5119959 -0.81791274 -329.7224 0 749600 -329.7224 -329.7224 0.88414917 1.270092 1.0406189 0.34173667 -329.7224 0 749700 -329.7224 -329.7224 -0.031343932 -0.032969263 -0.033874455 -0.027188078 -329.7224 0 749778 -329.7224 -329.7224 -0.0012186603 -0.012709812 0.0021914213 0.0068624097 -329.7224 0 Loop time of 0.386823 on 1 procs for 444 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 = -329.718156964 -329.722402436 -329.722402436 Force two-norm initial, final = 1.11775 1.89304e-05 Force max component initial, final = 1.07861 1.57862e-05 Final line search alpha, max atom move = 1 1.57862e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31128 | 0.31128 | 0.31128 | 0.0 | 80.47 Neigh | 0.026612 | 0.026612 | 0.026612 | 0.0 | 6.88 Comm | 0.012463 | 0.012463 | 0.012463 | 0.0 | 3.22 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03594 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749778 -329.6736 -329.6736 216.17302 -61.678815 17.798682 692.39919 -329.6736 0 749800 -329.67617 -329.67617 -18.46165 -22.561224 -6.6681199 -26.155606 -329.67617 0 749900 -329.67632 -329.67632 -1.6400426 -1.2830736 -2.9285052 -0.70854895 -329.67632 0 750000 -329.67632 -329.67632 -0.80814772 0.34286554 -0.89633777 -1.8709709 -329.67632 0 750100 -329.67632 -329.67632 -0.89228003 -0.14034624 -2.4410309 -0.095462936 -329.67632 0 750200 -329.67632 -329.67632 -0.008561129 0.14709586 -0.10208785 -0.070691394 -329.67632 0 750274 -329.67632 -329.67632 0.0043162663 -0.00078282991 0.0059885021 0.0077431268 -329.67632 0 Loop time of 0.429764 on 1 procs for 496 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 = -329.673604201 -329.676323244 -329.676323244 Force two-norm initial, final = 0.891946 1.49303e-05 Force max component initial, final = 0.859876 9.61525e-06 Final line search alpha, max atom move = 1 9.61525e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34528 | 0.34528 | 0.34528 | 0.0 | 80.34 Neigh | 0.030329 | 0.030329 | 0.030329 | 0.0 | 7.06 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 3.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03973 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750274 -329.63885 -329.63885 159.88911 -44.549899 5.0225179 519.19471 -329.63885 0 750300 -329.64034 -329.64034 -9.2090068 -28.746044 -10.009073 11.128097 -329.64034 0 750400 -329.64041 -329.64041 -0.18807549 -0.13806511 -0.42960093 0.0034395607 -329.64041 0 750500 -329.64041 -329.64041 -0.51885705 -0.20356706 -1.1577536 -0.19525045 -329.64041 0 750600 -329.64041 -329.64041 -0.45851879 -0.5247638 -0.94069875 0.089906199 -329.64041 0 750700 -329.64041 -329.64041 0.48554221 0.28044015 0.62378265 0.55240383 -329.64041 0 750800 -329.64041 -329.64041 -0.07762792 -0.026858538 -0.077185596 -0.12883963 -329.64041 0 750900 -329.64041 -329.64041 0.017180726 0.00857275 -0.024887306 0.067856735 -329.64041 0 750916 -329.64041 -329.64041 -0.0024053025 -0.014212192 -0.024426886 0.031423171 -329.64041 0 Loop time of 0.51819 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.638850732 -329.64041219 -329.64041219 Force two-norm initial, final = 0.668679 5.42864e-05 Force max component initial, final = 0.644898 3.90289e-05 Final line search alpha, max atom move = 1 3.90289e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43185 | 0.43185 | 0.43185 | 0.0 | 83.34 Neigh | 0.020845 | 0.020845 | 0.020845 | 0.0 | 4.02 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 3.09 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.0487 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 750916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750916 -329.61448 -329.61448 114.42686 -11.244557 -0.97171707 355.49686 -329.61448 0 751000 -329.61523 -329.61523 4.2381569 5.6524493 8.2716807 -1.2096593 -329.61523 0 751100 -329.61523 -329.61523 -0.49311328 -0.4852611 -0.66787943 -0.32619931 -329.61523 0 751200 -329.61523 -329.61523 -0.18288813 -0.40777451 -0.065621884 -0.075267988 -329.61523 0 751300 -329.61523 -329.61523 -0.064635031 -0.057413815 -0.0095071073 -0.12698417 -329.61523 0 751400 -329.61523 -329.61523 -0.16941704 -0.3891729 -0.14267021 0.023592007 -329.61523 0 751500 -329.61523 -329.61523 -0.010647503 -0.0022953335 -0.021509811 -0.0081373642 -329.61523 0 751600 -329.61523 -329.61523 -0.018429388 -0.01231641 0.0027863229 -0.045758076 -329.61523 0 751700 -329.61523 -329.61523 -0.005536785 -0.0064814574 -0.0049564999 -0.0051723978 -329.61523 0 751780 -329.61523 -329.61523 -0.0035525576 -0.0017246007 -0.0046396242 -0.0042934479 -329.61523 0 Loop time of 0.740898 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.614483982 -329.615228385 -329.615228385 Force two-norm initial, final = 0.456653 1.29189e-05 Force max component initial, final = 0.441631 5.76442e-06 Final line search alpha, max atom move = 1 5.76442e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62557 | 0.62557 | 0.62557 | 0.0 | 84.43 Neigh | 0.018487 | 0.018487 | 0.018487 | 0.0 | 2.50 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 3.06 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.12 Other | | 0.07308 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751780 -329.6013 -329.6013 66.042719 10.542068 -2.9393409 190.52543 -329.6013 0 751800 -329.60151 -329.60151 5.8959651 5.9842531 13.57771 -1.8740679 -329.60151 0 751900 -329.60153 -329.60153 -0.19725609 -0.16873824 -0.25967435 -0.16335567 -329.60153 0 752000 -329.60153 -329.60153 -0.014177716 -0.063538652 -0.019284163 0.040289666 -329.60153 0 752100 -329.60153 -329.60153 0.085825989 0.13232288 0.15212689 -0.026971806 -329.60153 0 752200 -329.60153 -329.60153 0.017700294 0.018383289 0.022386316 0.012331278 -329.60153 0 752300 -329.60153 -329.60153 0.0061040866 0.0071352423 0.008388684 0.0027883334 -329.60153 0 752400 -329.60153 -329.60153 0.00076638436 0.0029190629 0.00013878961 -0.00075869942 -329.60153 0 752500 -329.60153 -329.60153 4.9013459e-05 2.1152747e-05 7.9389744e-05 4.6497886e-05 -329.60153 0 752600 -329.60153 -329.60153 6.2369081e-08 4.4991954e-08 7.1622032e-08 7.0493257e-08 -329.60153 0 752663 -329.60153 -329.60153 -1.3265211e-09 -2.7740797e-10 -1.5118758e-09 -2.1902796e-09 -329.60153 0 Loop time of 0.737425 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601304715 -329.601532027 -329.601532027 Force two-norm initial, final = 0.245442 6.33552e-12 Force max component initial, final = 0.236713 2.72124e-12 Final line search alpha, max atom move = 1 2.72124e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62613 | 0.62613 | 0.62613 | 0.0 | 84.91 Neigh | 0.015059 | 0.015059 | 0.015059 | 0.0 | 2.04 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.00 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.07302 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752663 -329.59983 -329.59983 7.5327823 3.3147347 -1.4710511 20.754663 -329.59983 0 752700 -329.59984 -329.59984 -1.3466646 0.95378463 -2.1190976 -2.874681 -329.59984 0 752800 -329.59985 -329.59985 0.15497037 0.098224428 0.3877082 -0.02102152 -329.59985 0 752900 -329.59985 -329.59985 0.019606676 0.018923149 0.00044900463 0.039447874 -329.59985 0 753000 -329.59985 -329.59985 0.037811955 0.024111326 -0.0044357122 0.093760252 -329.59985 0 753036 -329.59985 -329.59985 0.00062588708 0.0041185905 -0.00095610578 -0.0012848234 -329.59985 0 Loop time of 0.316775 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.59982928 -329.599845632 -329.599845632 Force two-norm initial, final = 0.0312815 1.1283e-05 Force max component initial, final = 0.0257876 5.11736e-06 Final line search alpha, max atom move = 1 5.11736e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2708 | 0.2708 | 0.2708 | 0.0 | 85.49 Neigh | 0.0047576 | 0.0047576 | 0.0047576 | 0.0 | 1.50 Comm | 0.0094326 | 0.0094326 | 0.0094326 | 0.0 | 2.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.13 Other | | 0.0313 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 753036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753036 -329.6101 -329.6101 -53.42761 -10.517882 0.28577559 -150.05072 -329.6101 0 753100 -329.61024 -329.61024 -3.0375924 -2.3055572 -4.1675698 -2.6396503 -329.61024 0 753200 -329.61024 -329.61024 -0.13283327 -0.22978281 -0.18690678 0.018189772 -329.61024 0 753300 -329.61024 -329.61024 -0.12695314 -0.078334248 -0.054856971 -0.24766819 -329.61024 0 753400 -329.61024 -329.61024 0.0082821526 0.014713237 -0.028267242 0.038400463 -329.61024 0 753500 -329.61024 -329.61024 0.072810137 0.078857058 0.021515534 0.11805782 -329.61024 0 753600 -329.61024 -329.61024 0.031236632 0.068638085 0.031111233 -0.0060394206 -329.61024 0 753700 -329.61024 -329.61024 0.0027188416 0.0036475674 0.0043857934 0.00012316391 -329.61024 0 753800 -329.61024 -329.61024 0.0032873764 -0.00062159521 0.0060045775 0.0044791468 -329.61024 0 753824 -329.61024 -329.61024 0.006696558 0.019054909 -0.012248165 0.013282929 -329.61024 0 Loop time of 0.62721 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 = -329.610096232 -329.61023956 -329.61023956 Force two-norm initial, final = 0.193439 3.33577e-05 Force max component initial, final = 0.186439 2.36749e-05 Final line search alpha, max atom move = 1 2.36749e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53796 | 0.53796 | 0.53796 | 0.0 | 85.77 Neigh | 0.0094452 | 0.0094452 | 0.0094452 | 0.0 | 1.51 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 2.93 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.12 Other | | 0.06054 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753824 -329.63175 -329.63175 -100.09764 1.8812354 0.037429415 -302.21158 -329.63175 0 753900 -329.63232 -329.63232 -14.879806 -17.300184 -20.135807 -7.2034277 -329.63232 0 754000 -329.63232 -329.63232 0.036810706 0.048274648 0.095413342 -0.033255871 -329.63232 0 754100 -329.63232 -329.63232 -0.22998951 0.018792268 -0.56470846 -0.14405235 -329.63232 0 754200 -329.63232 -329.63232 0.042108317 0.51909621 -0.24894407 -0.14382719 -329.63232 0 754300 -329.63232 -329.63232 0.023592549 0.025549303 0.017576124 0.027652222 -329.63232 0 754400 -329.63232 -329.63232 0.0058411085 0.003208739 0.0038502346 0.010464352 -329.63232 0 754471 -329.63232 -329.63232 0.0036401875 0.0021011894 -0.0003414655 0.0091608387 -329.63232 0 Loop time of 0.561944 on 1 procs for 647 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 = -329.6317541 -329.632324836 -329.632324836 Force two-norm initial, final = 0.388082 1.17025e-05 Force max component initial, final = 0.375482 1.13821e-05 Final line search alpha, max atom move = 1 1.13821e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 82.58 Neigh | 0.026154 | 0.026154 | 0.026154 | 0.0 | 4.65 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.09 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.13 Other | | 0.05354 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 754471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754471 -329.66414 -329.66414 -138.68938 32.561025 -4.0315973 -444.59757 -329.66414 0 754500 -329.66534 -329.66534 -2.1950458 -5.0767565 -2.4120126 0.90363168 -329.66534 0 754600 -329.6654 -329.6654 1.0465972 3.0578588 0.031994847 0.04993785 -329.6654 0 754700 -329.6654 -329.6654 0.15660377 0.2055277 0.10522983 0.15905378 -329.6654 0 754800 -329.6654 -329.6654 0.29133198 -0.037596039 0.43334145 0.47825054 -329.6654 0 754900 -329.6654 -329.6654 0.020364326 0.17355289 -0.067184626 -0.045275289 -329.6654 0 755000 -329.6654 -329.6654 -0.0063739801 0.01856458 -0.019011914 -0.018674606 -329.6654 0 755024 -329.6654 -329.6654 -0.0098204898 -0.0022181271 -0.024475099 -0.0027682428 -329.6654 0 Loop time of 0.477552 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.66413947 -329.665398232 -329.665398232 Force two-norm initial, final = 0.572242 3.08737e-05 Force max component initial, final = 0.552337 3.04023e-05 Final line search alpha, max atom move = 1 3.04023e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39986 | 0.39986 | 0.39986 | 0.0 | 83.73 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 3.43 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 3.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04602 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755024 -329.70668 -329.70668 -181.57446 54.361272 -12.374908 -586.70973 -329.70668 0 755100 -329.70891 -329.70891 -1.9659316 1.3601043 -3.9741562 -3.2837428 -329.70891 0 755200 -329.70892 -329.70892 0.81158954 1.0230247 0.44112466 0.97061925 -329.70892 0 755300 -329.70892 -329.70892 0.57451006 -0.23973219 1.4401766 0.52308579 -329.70892 0 755400 -329.70892 -329.70892 -0.035702603 0.020894746 -0.34500227 0.21699972 -329.70892 0 755500 -329.70892 -329.70892 0.033294754 0.22764497 -0.15436024 0.026599528 -329.70892 0 755574 -329.70892 -329.70892 0.0036718551 0.0048788171 0.0014182215 0.0047185267 -329.70892 0 Loop time of 0.468604 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 = -329.706677632 -329.708920783 -329.708920783 Force two-norm initial, final = 0.756181 1.09129e-05 Force max component initial, final = 0.728791 6.05867e-06 Final line search alpha, max atom move = 1 6.05867e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38002 | 0.38002 | 0.38002 | 0.0 | 81.10 Neigh | 0.029922 | 0.029922 | 0.029922 | 0.0 | 6.39 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 3.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.11 Other | | 0.04313 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755574 -329.7593 -329.7593 -233.86007 54.392128 -23.716224 -732.25612 -329.7593 0 755600 -329.76264 -329.76264 18.185928 16.876975 49.99477 -12.313961 -329.76264 0 755700 -329.76284 -329.76284 -2.1269372 -3.754183 2.502777 -5.1294056 -329.76284 0 755800 -329.76285 -329.76285 0.41660369 0.070410718 0.80225419 0.37714617 -329.76285 0 755900 -329.76285 -329.76285 0.30729634 0.43734868 0.50913538 -0.02459503 -329.76285 0 756000 -329.76285 -329.76285 0.12810157 0.68351766 0.11105808 -0.41027101 -329.76285 0 756100 -329.76285 -329.76285 0.026288719 0.039581726 -0.021506129 0.060790559 -329.76285 0 756200 -329.76285 -329.76285 0.0037045576 0.0046973596 0.01362854 -0.0072122266 -329.76285 0 756300 -329.76285 -329.76285 0.00030205763 -0.0029281847 -0.0025889055 0.0064232631 -329.76285 0 756400 -329.76285 -329.76285 1.0371377e-06 -9.1266685e-06 3.3210757e-06 8.9170059e-06 -329.76285 0 756500 -329.76285 -329.76285 -9.7772702e-10 -5.7790246e-10 2.5225173e-08 -2.7580451e-08 -329.76285 0 756593 -329.76285 -329.76285 -1.8699784e-10 1.4012425e-09 -4.8187784e-10 -1.4803581e-09 -329.76285 0 Loop time of 0.883373 on 1 procs for 1019 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.75929758 -329.762854757 -329.762854757 Force two-norm initial, final = 0.94227 6.40537e-12 Force max component initial, final = 0.909423 1.83871e-12 Final line search alpha, max atom move = 1 1.83871e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73493 | 0.73493 | 0.73493 | 0.0 | 83.20 Neigh | 0.03462 | 0.03462 | 0.03462 | 0.0 | 3.92 Comm | 0.027195 | 0.027195 | 0.027195 | 0.0 | 3.08 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.12 Other | | 0.08536 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756593 -329.82242 -329.82242 -294.36299 34.026998 -38.084091 -879.03188 -329.82242 0 756600 -329.82645 -329.82645 -30.323522 -65.555978 20.465633 -45.880222 -329.82645 0 756700 -329.82762 -329.82762 -13.164202 1.3593583 -23.336597 -17.515367 -329.82762 0 756800 -329.82763 -329.82763 0.086439825 1.3366389 0.089284154 -1.1666036 -329.82763 0 756900 -329.82763 -329.82763 -0.18874517 -0.059744037 -0.23982986 -0.2666616 -329.82763 0 757000 -329.82763 -329.82763 0.064315535 -0.022127613 0.27188002 -0.056805804 -329.82763 0 757100 -329.82763 -329.82763 0.11893897 0.057453588 0.1059097 0.19345362 -329.82763 0 757200 -329.82763 -329.82763 0.013409908 0.018734843 -0.0090923627 0.030587245 -329.82763 0 757300 -329.82763 -329.82763 0.0071811215 -0.027246188 -0.036655447 0.085444999 -329.82763 0 757371 -329.82763 -329.82763 -3.5690355e-05 0.00020099849 0.00010336874 -0.00041143829 -329.82763 0 Loop time of 0.672761 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822418381 -329.827629079 -329.827629079 Force two-norm initial, final = 1.12887 1.02503e-06 Force max component initial, final = 1.09147 5.1093e-07 Final line search alpha, max atom move = 1 5.1093e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55392 | 0.55392 | 0.55392 | 0.0 | 82.34 Neigh | 0.033835 | 0.033835 | 0.033835 | 0.0 | 5.03 Comm | 0.020977 | 0.020977 | 0.020977 | 0.0 | 3.12 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.12 Other | | 0.06311 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757371 -329.89665 -329.89665 -346.26356 11.196869 -44.102156 -1005.8854 -329.89665 0 757400 -329.90324 -329.90324 -8.2345444 20.104989 -5.9838893 -38.824733 -329.90324 0 757500 -329.90371 -329.90371 -3.1871105 -6.7876321 -3.371646 0.59794662 -329.90371 0 757600 -329.90372 -329.90372 1.0481326 0.12660506 0.89558346 2.1222093 -329.90372 0 757700 -329.90372 -329.90372 0.18235746 0.27513147 0.27131748 0.00062344581 -329.90372 0 757800 -329.90372 -329.90372 -0.57138528 -0.7514874 -0.11639826 -0.8462702 -329.90372 0 757900 -329.90372 -329.90372 -0.22092406 -0.055125908 -0.62912215 0.021475885 -329.90372 0 758000 -329.90372 -329.90372 -0.1521268 -0.13592417 -0.35487406 0.034417823 -329.90372 0 758100 -329.90372 -329.90372 -0.07823139 -0.089162899 -0.047570099 -0.097961171 -329.90372 0 758200 -329.90372 -329.90372 -0.11317554 -0.15098244 -0.07888799 -0.10965618 -329.90372 0 758300 -329.90372 -329.90372 0.084532919 0.082919564 0.096533358 0.074145836 -329.90372 0 758400 -329.90372 -329.90372 -0.072693938 -0.083878355 -0.049775651 -0.084427808 -329.90372 0 758500 -329.90372 -329.90372 -0.00024028729 0.0017084198 6.7493053e-06 -0.002436031 -329.90372 0 758523 -329.90372 -329.90372 0.00060949295 -0.0016266192 -0.0020247928 0.0054798909 -329.90372 0 Loop time of 0.973571 on 1 procs for 1152 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896648324 -329.903718186 -329.903718186 Force two-norm initial, final = 1.29122 9.05135e-06 Force max component initial, final = 1.24863 6.80321e-06 Final line search alpha, max atom move = 1 6.80321e-06 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81186 | 0.81186 | 0.81186 | 0.0 | 83.39 Neigh | 0.037537 | 0.037537 | 0.037537 | 0.0 | 3.86 Comm | 0.029883 | 0.029883 | 0.029883 | 0.0 | 3.07 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.12 Other | | 0.09292 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758523 -329.98182 -329.98182 -384.88896 -9.4507807 -44.477786 -1100.7383 -329.98182 0 758600 -329.99041 -329.99041 -20.663909 -31.232689 3.6412024 -34.40024 -329.99041 0 758700 -329.99056 -329.99056 -1.9243447 -1.0917864 -2.5327051 -2.1485425 -329.99056 0 758800 -329.99056 -329.99056 -1.0151382 -0.59222781 -1.5369441 -0.91624286 -329.99056 0 758900 -329.99056 -329.99056 -0.093353623 -0.74694625 1.0814351 -0.61454969 -329.99056 0 759000 -329.99056 -329.99056 0.0024477248 0.01809804 -0.0010502242 -0.0097046412 -329.99056 0 759100 -329.99056 -329.99056 0.00029862677 -0.0004249172 0.0015530163 -0.00023221881 -329.99056 0 759200 -329.99056 -329.99056 3.9066598e-05 0.00010666657 -0.00025232234 0.00026285556 -329.99056 0 759300 -329.99056 -329.99056 -1.2954423e-08 -2.4351279e-08 -2.0180961e-08 5.6689697e-09 -329.99056 0 759400 -329.99056 -329.99056 5.4231893e-09 -3.1415845e-08 1.7838993e-08 2.984642e-08 -329.99056 0 759500 -329.99056 -329.99056 -5.0961031e-09 -1.4916367e-09 -6.5991908e-09 -7.1974819e-09 -329.99056 0 759501 -329.99056 -329.99056 3.1834296e-09 5.9480958e-09 2.2919314e-09 1.3102616e-09 -329.99056 0 Loop time of 0.81414 on 1 procs for 978 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981815306 -329.990564919 -329.990564919 Force two-norm initial, final = 1.41386 1.06006e-11 Force max component initial, final = 1.36591 7.37706e-12 Final line search alpha, max atom move = 1 7.37706e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68453 | 0.68453 | 0.68453 | 0.0 | 84.08 Neigh | 0.02528 | 0.02528 | 0.02528 | 0.0 | 3.11 Comm | 0.024765 | 0.024765 | 0.024765 | 0.0 | 3.04 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.12 Other | | 0.07842 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759501 -330.07567 -330.07567 -403.96023 -25.949748 -35.489278 -1150.4417 -330.07567 0 759600 -330.08563 -330.08563 -18.422453 -17.944742 11.39712 -48.719738 -330.08563 0 759700 -330.08571 -330.08571 2.2901268 3.3652665 -2.5866993 6.0918132 -330.08571 0 759800 -330.08571 -330.08571 0.72270773 -0.69319147 1.7492651 1.1120496 -330.08571 0 759900 -330.08571 -330.08571 0.23919633 0.51121572 -1.3179175 1.5242908 -330.08571 0 760000 -330.08571 -330.08571 0.23167637 -0.096923911 0.024914568 0.76703844 -330.08571 0 760100 -330.08571 -330.08571 0.24631395 -0.0018253619 0.32549431 0.41527289 -330.08571 0 760200 -330.08571 -330.08571 0.12902556 -0.075789799 0.23486341 0.22800306 -330.08571 0 760300 -330.08571 -330.08571 -0.015544981 -0.018327984 -0.014152421 -0.014154538 -330.08571 0 760400 -330.08571 -330.08571 2.3983006e-05 -1.8282491e-06 -1.7959711e-06 7.5573238e-05 -330.08571 0 760500 -330.08571 -330.08571 -1.6834446e-07 -2.2089181e-07 1.0641754e-07 -3.905591e-07 -330.08571 0 760594 -330.08571 -330.08571 1.0727701e-10 -5.5597868e-09 3.2081958e-10 5.5607982e-09 -330.08571 0 Loop time of 0.955221 on 1 procs for 1093 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075666484 -330.08570952 -330.08570952 Force two-norm initial, final = 1.47969 1.17607e-11 Force max component initial, final = 1.42709 6.89938e-12 Final line search alpha, max atom move = 1 6.89938e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78165 | 0.78165 | 0.78165 | 0.0 | 81.83 Neigh | 0.052086 | 0.052086 | 0.052086 | 0.0 | 5.45 Comm | 0.030125 | 0.030125 | 0.030125 | 0.0 | 3.15 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.12 Other | | 0.09 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760594 -330.17403 -330.17403 -406.82958 -50.694314 -19.375197 -1150.4192 -330.17403 0 760600 -330.18237 -330.18237 268.31497 163.20125 207.58958 434.15406 -330.18237 0 760700 -330.18465 -330.18465 21.321881 71.750666 1.9590914 -9.7441144 -330.18465 0 760800 -330.18471 -330.18471 -1.3024277 -1.9857352 -0.27529137 -1.6462565 -330.18471 0 760900 -330.18471 -330.18471 -0.70454865 -1.2956778 -0.67314314 -0.14482503 -330.18471 0 761000 -330.18471 -330.18471 -0.028205517 -0.026914193 -0.024385408 -0.033316949 -330.18471 0 761074 -330.18471 -330.18471 -0.00064778395 -0.0041422849 -0.00020242031 0.0024013534 -330.18471 0 Loop time of 0.460203 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.174025223 -330.184712499 -330.184712499 Force two-norm initial, final = 1.48278 9.14035e-06 Force max component initial, final = 1.42655 5.13359e-06 Final line search alpha, max atom move = 1 5.13359e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34045 | 0.34045 | 0.34045 | 0.0 | 73.98 Neigh | 0.063987 | 0.063987 | 0.063987 | 0.0 | 13.90 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 3.47 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.0392 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761074 -330.27104 -330.27104 -391.60616 -85.03873 6.8015922 -1096.5813 -330.27104 0 761100 -330.28098 -330.28098 -62.936096 -70.673924 -120.85062 2.7162574 -330.28098 0 761200 -330.28154 -330.28154 2.3043465 -12.504042 26.780294 -7.363212 -330.28154 0 761300 -330.28154 -330.28154 -1.3197179 -0.35850364 -0.22574873 -3.3749014 -330.28154 0 761400 -330.28155 -330.28155 0.21513379 0.2569604 0.43078026 -0.042339291 -330.28155 0 761500 -330.28155 -330.28155 -0.0041647426 0.016970786 -0.038444633 0.0089796193 -330.28155 0 761600 -330.28155 -330.28155 -0.0038136845 -0.0035054767 -0.0039749215 -0.0039606552 -330.28155 0 761700 -330.28155 -330.28155 -0.00033185374 -0.00060452413 -9.8001906e-06 -0.00038123691 -330.28155 0 761800 -330.28155 -330.28155 -2.7729221e-06 -4.1526599e-06 -1.7804852e-06 -2.3856214e-06 -330.28155 0 761900 -330.28155 -330.28155 -1.2222287e-08 -5.4471897e-09 -1.4039587e-08 -1.7180083e-08 -330.28155 0 761981 -330.28155 -330.28155 9.1349803e-10 -8.7036109e-10 -3.1595866e-10 3.9268138e-09 -330.28155 0 Loop time of 0.79272 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271040073 -330.28154686 -330.28154686 Force two-norm initial, final = 1.41835 8.286e-12 Force max component initial, final = 1.35932 4.86899e-12 Final line search alpha, max atom move = 1 4.86899e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65278 | 0.65278 | 0.65278 | 0.0 | 82.35 Neigh | 0.038661 | 0.038661 | 0.038661 | 0.0 | 4.88 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 3.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.12 Other | | 0.07521 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 761981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761981 -330.35945 -330.35945 -352.68239 -124.04211 41.338807 -975.34388 -330.35945 0 762000 -330.36778 -330.36778 35.680546 26.87161 44.192032 35.977997 -330.36778 0 762100 -330.36854 -330.36854 -14.194955 -21.237896 -19.625336 -1.7216329 -330.36854 0 762200 -330.36855 -330.36855 -1.3014947 -0.26114382 -1.8696635 -1.7736768 -330.36855 0 762300 -330.36855 -330.36855 0.34187807 0.71166102 0.49253561 -0.17856243 -330.36855 0 762400 -330.36855 -330.36855 0.43687478 0.14009269 0.70734092 0.46319073 -330.36855 0 762500 -330.36855 -330.36855 0.10925566 0.11728006 0.07377475 0.13671216 -330.36855 0 762600 -330.36855 -330.36855 -0.078269211 -0.048559227 -0.049967797 -0.13628061 -330.36855 0 762700 -330.36855 -330.36855 -0.071012606 -0.063728844 -0.086790846 -0.062518128 -330.36855 0 762800 -330.36855 -330.36855 -0.00021520564 0.0021514487 -0.0018030449 -0.00099402072 -330.36855 0 762900 -330.36855 -330.36855 -0.00069440152 -0.00037291432 0.00090343549 -0.0026137257 -330.36855 0 762911 -330.36855 -330.36855 0.00037148258 7.5808796e-05 -0.00075010711 0.001788746 -330.36855 0 Loop time of 0.828823 on 1 procs for 930 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 = -330.359451311 -330.368554523 -330.368554523 Force two-norm initial, final = 1.27024 2.46374e-06 Force max component initial, final = 1.20865 2.21725e-06 Final line search alpha, max atom move = 1 2.21725e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68351 | 0.68351 | 0.68351 | 0.0 | 82.47 Neigh | 0.038966 | 0.038966 | 0.038966 | 0.0 | 4.70 Comm | 0.025629 | 0.025629 | 0.025629 | 0.0 | 3.09 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.12 Other | | 0.07951 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762911 -330.43092 -330.43092 -276.48427 -154.55886 82.929774 -757.82374 -330.43092 0 763000 -330.43715 -330.43715 0.11208845 2.0618141 -4.4749721 2.7494234 -330.43715 0 763100 -330.43716 -330.43716 3.0669592 5.3670937 2.1953052 1.6384788 -330.43716 0 763200 -330.43716 -330.43716 -0.22155467 -0.13799824 -0.51092847 -0.015737297 -330.43716 0 763300 -330.43716 -330.43716 -0.10831541 0.060242904 -0.22817721 -0.15701192 -330.43716 0 763400 -330.43716 -330.43716 -0.029863257 -0.050709803 -0.014740147 -0.024139819 -330.43716 0 763500 -330.43716 -330.43716 -0.012732203 -0.015731013 -0.02464775 0.0021821524 -330.43716 0 763600 -330.43716 -330.43716 -0.0054953161 -0.0034605257 -0.015734356 0.0027089331 -330.43716 0 763700 -330.43716 -330.43716 -1.9993834e-05 -0.00018450089 -0.00012025426 0.00024477364 -330.43716 0 763778 -330.43716 -330.43716 -3.3134723e-06 -4.3825822e-06 -3.8069664e-06 -1.7508682e-06 -330.43716 0 Loop time of 0.757544 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.430923301 -330.437164357 -330.437164357 Force two-norm initial, final = 1.00426 8.64228e-09 Force max component initial, final = 0.938829 5.42769e-09 Final line search alpha, max atom move = 1 5.42769e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61902 | 0.61902 | 0.61902 | 0.0 | 81.71 Neigh | 0.042746 | 0.042746 | 0.042746 | 0.0 | 5.64 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 3.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.11 Other | | 0.07096 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763778 -330.47813 -330.47813 -153.66484 -157.88939 127.81359 -430.91873 -330.47813 0 763800 -330.48025 -330.48025 -151.95292 -66.038634 -162.19329 -227.62683 -330.48025 0 763900 -330.48056 -330.48056 -0.45230835 2.5780453 -0.56690025 -3.3680701 -330.48056 0 764000 -330.48059 -330.48059 2.6211098 2.0217387 3.9683671 1.8732235 -330.48059 0 764100 -330.48059 -330.48059 1.0407682 1.4915063 1.9787164 -0.34791816 -330.48059 0 764200 -330.48059 -330.48059 0.31838634 0.47285759 0.39994991 0.082351531 -330.48059 0 764300 -330.48059 -330.48059 0.24747971 -0.018369768 0.40747152 0.35333738 -330.48059 0 764400 -330.48059 -330.48059 0.72559573 0.16750669 0.6815444 1.3277361 -330.48059 0 764500 -330.48059 -330.48059 -0.015578551 -0.02072311 -0.012859325 -0.013153219 -330.48059 0 764600 -330.48059 -330.48059 0.00025857836 -0.00092746003 0.0024459836 -0.00074278851 -330.48059 0 764700 -330.48059 -330.48059 -0.00013957938 0.007121669 -0.0013030729 -0.0062373342 -330.48059 0 764800 -330.48059 -330.48059 -0.00097964782 -0.0016726702 -0.00048746287 -0.00077881037 -330.48059 0 764900 -330.48059 -330.48059 -1.8747296e-05 -1.6231472e-05 -1.6111703e-05 -2.3898712e-05 -330.48059 0 764982 -330.48059 -330.48059 6.9223421e-10 1.2646376e-09 9.2427566e-09 -8.4306916e-09 -330.48059 0 Loop time of 1.07371 on 1 procs for 1204 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478127418 -330.480590006 -330.480590006 Force two-norm initial, final = 0.613568 1.00588e-10 Force max component initial, final = 0.533715 2.30793e-11 Final line search alpha, max atom move = 1 2.30793e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89232 | 0.89232 | 0.89232 | 0.0 | 83.11 Neigh | 0.04188 | 0.04188 | 0.04188 | 0.0 | 3.90 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 3.09 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.12 Other | | 0.1048 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764982 -330.49784 -330.49784 -34.655999 -156.98653 165.67738 -112.65885 -330.49784 0 765000 -330.49809 -330.49809 7.5001133 9.5958234 11.569304 1.3352129 -330.49809 0 765100 -330.49812 -330.49812 -0.43858601 1.7389573 0.1584797 -3.213195 -330.49812 0 765200 -330.49812 -330.49812 -0.31557553 0.64198401 -0.26862768 -1.3200829 -330.49812 0 765300 -330.49812 -330.49812 -0.20482582 -0.57161888 -0.092763416 0.04990483 -330.49812 0 765400 -330.49812 -330.49812 0.13748721 0.17078963 0.16168924 0.079982754 -330.49812 0 765500 -330.49812 -330.49812 0.095543917 0.088036248 0.019987869 0.17860763 -330.49812 0 765600 -330.49812 -330.49812 0.14276916 0.09381452 0.19899986 0.1354931 -330.49812 0 765700 -330.49812 -330.49812 0.042279177 0.040111358 0.025309623 0.06141655 -330.49812 0 765800 -330.49812 -330.49812 0.01630539 0.037125919 0.066236801 -0.05444655 -330.49812 0 765834 -330.49812 -330.49812 -0.0020326744 -0.0024272211 -0.0031388961 -0.00053190595 -330.49812 0 Loop time of 0.710124 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.497841093 -330.498119887 -330.498119887 Force two-norm initial, final = 0.319755 1.04808e-05 Force max component initial, final = 0.205169 3.88604e-06 Final line search alpha, max atom move = 1 3.88604e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60862 | 0.60862 | 0.60862 | 0.0 | 85.71 Neigh | 0.0097249 | 0.0097249 | 0.0097249 | 0.0 | 1.37 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 3.03 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.12 Other | | 0.06924 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765834 -330.49207 -330.49207 73.227478 -170.56373 215.41658 174.82958 -330.49207 0 765900 -330.49247 -330.49247 2.2643006 -3.1635311 8.5356987 1.4207342 -330.49247 0 766000 -330.49247 -330.49247 -0.62547944 -1.1743252 0.060643615 -0.7627567 -330.49247 0 766100 -330.49247 -330.49247 -0.21816734 -0.43682518 0.18887288 -0.40654972 -330.49247 0 766200 -330.49247 -330.49247 -0.44925149 -0.37264241 -0.39048986 -0.58462222 -330.49247 0 766300 -330.49247 -330.49247 -0.070270884 -0.14550306 0.02474968 -0.090059277 -330.49247 0 766400 -330.49247 -330.49247 -0.037136833 0.0090429041 0.00052437974 -0.12097778 -330.49247 0 766500 -330.49247 -330.49247 -0.069406788 -0.011988105 -0.14340089 -0.052831363 -330.49247 0 766600 -330.49247 -330.49247 -0.035897986 -0.05700594 0.013711352 -0.06439937 -330.49247 0 766700 -330.49247 -330.49247 -0.0044598521 -0.00035578483 -0.014078769 0.001054998 -330.49247 0 766726 -330.49247 -330.49247 -0.0023138622 -0.00082227358 -0.0025414857 -0.0035778275 -330.49247 0 Loop time of 0.756661 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492073618 -330.492474656 -330.492474656 Force two-norm initial, final = 0.409519 5.89258e-06 Force max component initial, final = 0.266757 4.43029e-06 Final line search alpha, max atom move = 1 4.43029e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64269 | 0.64269 | 0.64269 | 0.0 | 84.94 Neigh | 0.015734 | 0.015734 | 0.015734 | 0.0 | 2.08 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 3.00 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.12 Other | | 0.07438 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 766726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766726 -330.46634 -330.46634 154.71651 -184.15061 247.50505 400.7951 -330.46634 0 766800 -330.46779 -330.46779 3.835254 -1.9726984 2.0142445 11.464216 -330.46779 0 766900 -330.46781 -330.46781 0.13625192 -0.42462563 0.068222511 0.76515889 -330.46781 0 767000 -330.46781 -330.46781 1.8143683 0.44410581 3.0268557 1.9721435 -330.46781 0 767100 -330.46781 -330.46781 0.03393657 0.025364999 0.040215331 0.036229379 -330.46781 0 767200 -330.46781 -330.46781 0.001733206 0.00082693756 0.00022021969 0.0041524606 -330.46781 0 767215 -330.46781 -330.46781 -0.00067969234 -0.00039734483 -0.00063264855 -0.0010090836 -330.46781 0 Loop time of 0.419784 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.466335246 -330.467806723 -330.467806723 Force two-norm initial, final = 0.644269 2.33001e-06 Force max component initial, final = 0.496342 1.24949e-06 Final line search alpha, max atom move = 1 1.24949e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3434 | 0.3434 | 0.3434 | 0.0 | 81.80 Neigh | 0.024002 | 0.024002 | 0.024002 | 0.0 | 5.72 Comm | 0.013051 | 0.013051 | 0.013051 | 0.0 | 3.11 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.03878 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767215 -330.42845 -330.42845 185.44167 -192.51519 244.75217 504.08803 -330.42845 0 767300 -330.43062 -330.43062 4.025656 5.4040041 5.4986614 1.1743024 -330.43062 0 767400 -330.43063 -330.43063 -0.42369371 -0.56710773 -0.13703469 -0.56693871 -330.43063 0 767500 -330.43063 -330.43063 -0.18401921 -0.277952 -0.19549438 -0.078611237 -330.43063 0 767600 -330.43063 -330.43063 -0.30373497 -0.34123846 -0.34696538 -0.22300107 -330.43063 0 767700 -330.43063 -330.43063 -0.0031278634 -0.0061887374 -0.0075626783 0.0043678256 -330.43063 0 767800 -330.43063 -330.43063 0.00016806858 0.00057997111 0.00072420318 -0.00079996854 -330.43063 0 767900 -330.43063 -330.43063 3.1246376e-05 0.00013766107 6.4779967e-06 -5.0399938e-05 -330.43063 0 768000 -330.43063 -330.43063 -1.0050525e-07 -5.0722288e-08 -1.5008968e-07 -1.0070378e-07 -330.43063 0 768031 -330.43063 -330.43063 -7.1838792e-08 -2.5345454e-07 2.4028361e-07 -2.0234545e-07 -330.43063 0 Loop time of 0.69105 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.428448226 -330.430631035 -330.430631035 Force two-norm initial, final = 0.757841 5.01778e-10 Force max component initial, final = 0.624322 3.14051e-10 Final line search alpha, max atom move = 1 3.14051e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58161 | 0.58161 | 0.58161 | 0.0 | 84.16 Neigh | 0.020629 | 0.020629 | 0.020629 | 0.0 | 2.99 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 3.02 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.06696 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 768031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768031 -330.38519 -330.38519 188.71245 -183.73213 223.11465 526.75483 -330.38519 0 768100 -330.38743 -330.38743 -2.9623177 -2.1714132 0.023475588 -6.7390156 -330.38743 0 768200 -330.38745 -330.38745 0.42028877 0.76573724 0.95995002 -0.46482094 -330.38745 0 768300 -330.38745 -330.38745 0.069706737 0.15098498 0.0051629726 0.052972264 -330.38745 0 768339 -330.38745 -330.38745 -0.047872373 -0.065545476 -0.031197542 -0.046874101 -330.38745 0 Loop time of 0.283893 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385187214 -330.387448035 -330.387448035 Force two-norm initial, final = 0.769851 0.000117998 Force max component initial, final = 0.652475 8.12224e-05 Final line search alpha, max atom move = 1 8.12224e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22639 | 0.22639 | 0.22639 | 0.0 | 79.74 Neigh | 0.021519 | 0.021519 | 0.021519 | 0.0 | 7.58 Comm | 0.009198 | 0.009198 | 0.009198 | 0.0 | 3.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.12 Other | | 0.02639 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 768339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768339 -330.34184 -330.34184 178.1412 -151.85353 192.22726 494.04986 -330.34184 0 768400 -330.34374 -330.34374 -16.662078 -32.227187 -4.8787526 -12.880296 -330.34374 0 768500 -330.34376 -330.34376 0.96481776 -1.5838412 3.4579744 1.0203201 -330.34376 0 768600 -330.34376 -330.34376 -0.36369769 0.27807962 -1.3393463 -0.029826354 -330.34376 0 768700 -330.34376 -330.34376 0.0039013843 -1.1291598 -1.2202832 2.3611472 -330.34376 0 768800 -330.34376 -330.34376 -0.18256938 -0.13398042 -0.26270185 -0.15102587 -330.34376 0 768900 -330.34376 -330.34376 0.14134699 0.19965558 0.092520827 0.13186456 -330.34376 0 769000 -330.34376 -330.34376 0.013902339 0.019809374 0.013153071 0.0087445723 -330.34376 0 769062 -330.34376 -330.34376 0.009361828 0.007415565 0.0099194165 0.010750503 -330.34376 0 Loop time of 0.621631 on 1 procs for 723 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 = -330.341843278 -330.343764611 -330.343764611 Force two-norm initial, final = 0.707417 2.12967e-05 Force max component initial, final = 0.612037 1.33161e-05 Final line search alpha, max atom move = 1 1.33161e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5162 | 0.5162 | 0.5162 | 0.0 | 83.04 Neigh | 0.025681 | 0.025681 | 0.025681 | 0.0 | 4.13 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 3.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.11 Other | | 0.05966 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769062 -330.30267 -330.30267 160.94051 -97.225994 155.67478 424.37273 -330.30267 0 769100 -330.30404 -330.30404 -10.913343 -21.349942 -17.137202 5.7471144 -330.30404 0 769200 -330.30409 -330.30409 1.1566084 1.2664616 -0.0093247611 2.2126884 -330.30409 0 769300 -330.30409 -330.30409 -0.01699868 0.32308486 -9.3078201e-05 -0.37398782 -330.30409 0 769400 -330.30409 -330.30409 0.21477106 0.62820907 0.08172433 -0.065620211 -330.30409 0 769500 -330.30409 -330.30409 -0.030010621 -0.017514431 -0.03857481 -0.033942623 -330.30409 0 769600 -330.30409 -330.30409 0.00020198496 0.00019040844 5.4950369e-05 0.00036059608 -330.30409 0 769700 -330.30409 -330.30409 -5.1674525e-06 3.9058559e-06 3.1837213e-05 -5.1245427e-05 -330.30409 0 769800 -330.30409 -330.30409 9.4658909e-07 -6.4353872e-06 7.4105884e-06 1.864566e-06 -330.30409 0 769849 -330.30409 -330.30409 2.5359292e-08 1.7303149e-08 2.369478e-08 3.5079946e-08 -330.30409 0 Loop time of 0.647382 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302673494 -330.304086233 -330.304086233 Force two-norm initial, final = 0.59424 6.41617e-11 Force max component initial, final = 0.525778 4.34586e-11 Final line search alpha, max atom move = 1 4.34586e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54053 | 0.54053 | 0.54053 | 0.0 | 83.49 Neigh | 0.025226 | 0.025226 | 0.025226 | 0.0 | 3.90 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.12 Other | | 0.06084 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 769849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769849 -330.27114 -330.27114 136.4601 -33.297253 114.88576 327.7918 -330.27114 0 769900 -330.27197 -330.27197 0.39630764 0.22009018 -2.8367457 3.8055784 -330.27197 0 770000 -330.27199 -330.27199 -0.71185813 -1.4375206 -0.66532163 -0.032732201 -330.27199 0 770100 -330.27199 -330.27199 0.020651754 -0.059862684 0.068928656 0.052889289 -330.27199 0 770200 -330.27199 -330.27199 -0.011312567 -0.020630083 -0.001707992 -0.011599625 -330.27199 0 770300 -330.27199 -330.27199 -0.00061566451 -0.0010657503 7.011787e-05 -0.00085136113 -330.27199 0 770400 -330.27199 -330.27199 -9.8491651e-06 -2.0707046e-05 -2.0017603e-06 -6.8386894e-06 -330.27199 0 770500 -330.27199 -330.27199 -6.007208e-08 2.1163417e-07 -2.7638318e-08 -3.6421209e-07 -330.27199 0 770600 -330.27199 -330.27199 2.0661624e-08 1.0032721e-07 -1.3076727e-07 9.2424926e-08 -330.27199 0 770632 -330.27199 -330.27199 3.3231299e-09 3.2899091e-09 8.5899209e-09 -1.9104402e-09 -330.27199 0 Loop time of 0.62821 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271135981 -330.271991315 -330.271991315 Force two-norm initial, final = 0.449614 1.20418e-11 Force max component initial, final = 0.406164 1.06446e-11 Final line search alpha, max atom move = 1 1.06446e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53368 | 0.53368 | 0.53368 | 0.0 | 84.95 Neigh | 0.013746 | 0.013746 | 0.013746 | 0.0 | 2.19 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 3.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.06094 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770632 -330.24955 -330.24955 96.832097 10.294791 71.044103 209.1574 -330.24955 0 770700 -330.24991 -330.24991 8.3316867 -2.4035384 7.3784426 20.020156 -330.24991 0 770800 -330.24992 -330.24992 0.40114675 0.58651318 0.26019702 0.35673006 -330.24992 0 770900 -330.24992 -330.24992 -0.063345083 0.093794178 -0.10559818 -0.17823125 -330.24992 0 771000 -330.24992 -330.24992 -0.36412015 -0.19184289 -0.49135943 -0.40915812 -330.24992 0 771100 -330.24992 -330.24992 -0.037946203 -0.028955523 -0.044823645 -0.040059441 -330.24992 0 771200 -330.24992 -330.24992 -0.023826953 -0.0022181758 -0.03786346 -0.031399224 -330.24992 0 771300 -330.24992 -330.24992 -0.017215331 -0.0095900238 -0.059032589 0.016976621 -330.24992 0 771400 -330.24992 -330.24992 -0.0093596041 -0.011741416 -0.022800067 0.006462671 -330.24992 0 771500 -330.24992 -330.24992 3.8747151e-05 4.97822e-05 1.9686732e-05 4.6772521e-05 -330.24992 0 771580 -330.24992 -330.24992 2.662436e-06 2.1626735e-06 2.6823741e-06 3.1422603e-06 -330.24992 0 Loop time of 0.795797 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.249552646 -330.249916894 -330.249916894 Force two-norm initial, final = 0.285787 5.98504e-09 Force max component initial, final = 0.259192 3.89392e-09 Final line search alpha, max atom move = 1 3.89392e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67294 | 0.67294 | 0.67294 | 0.0 | 84.56 Neigh | 0.020316 | 0.020316 | 0.020316 | 0.0 | 2.55 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 3.03 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.12 Other | | 0.07731 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 771580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771580 -330.23902 -330.23902 34.688556 10.424705 22.9617 70.679264 -330.23902 0 771600 -330.23908 -330.23908 -5.4142087 -6.2594988 -10.357565 0.37443818 -330.23908 0 771700 -330.23908 -330.23908 -0.5760713 -0.7469934 0.50686924 -1.4880897 -330.23908 0 771800 -330.23908 -330.23908 0.18486749 0.33220622 0.087800958 0.13459528 -330.23908 0 771900 -330.23908 -330.23908 0.020898198 0.0064989241 0.031196694 0.024998976 -330.23908 0 772000 -330.23908 -330.23908 1.898673e-05 0.00021692251 5.2228891e-05 -0.00021219121 -330.23908 0 772100 -330.23908 -330.23908 1.5382746e-05 1.5183289e-05 9.6153517e-06 2.1349598e-05 -330.23908 0 772101 -330.23908 -330.23908 -2.310942e-06 -1.9336454e-06 -6.5140936e-06 1.514913e-06 -330.23908 0 Loop time of 0.464041 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239017419 -330.239079261 -330.239079261 Force two-norm initial, final = 0.0987936 1.29003e-08 Force max component initial, final = 0.0875937 8.07327e-09 Final line search alpha, max atom move = 1 8.07327e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39665 | 0.39665 | 0.39665 | 0.0 | 85.48 Neigh | 0.0058222 | 0.0058222 | 0.0058222 | 0.0 | 1.25 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 3.01 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.04687 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 772101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772101 -330.23981 -330.23981 -37.505588 -17.349837 -25.114311 -70.052614 -330.23981 0 772200 -330.23985 -330.23985 1.0870861 -0.21367101 1.7131165 1.7618128 -330.23985 0 772300 -330.23985 -330.23985 0.35838208 0.62132203 -0.18714559 0.64096981 -330.23985 0 772400 -330.23985 -330.23985 0.11309867 0.21482317 -0.29202115 0.416494 -330.23985 0 772500 -330.23985 -330.23985 -0.070425669 -0.076559853 -0.16346369 0.028746535 -330.23985 0 772600 -330.23985 -330.23985 -0.014949304 -0.019691018 -0.0026837389 -0.022473154 -330.23985 0 772700 -330.23985 -330.23985 -0.0043969628 -0.0099577255 -0.0065262429 0.0032930801 -330.23985 0 772800 -330.23985 -330.23985 -0.0086117249 -0.0095416807 0.01125587 -0.027549364 -330.23985 0 772900 -330.23985 -330.23985 -2.0012211e-05 -0.00050834325 -0.0002116573 0.00065996392 -330.23985 0 773000 -330.23985 -330.23985 -1.9502262e-08 -1.6804437e-07 8.850538e-08 2.1032205e-08 -330.23985 0 773100 -330.23985 -330.23985 -5.3394608e-09 1.2970101e-08 8.785891e-09 -3.7774375e-08 -330.23985 0 Loop time of 0.823742 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239805297 -330.239846277 -330.239846277 Force two-norm initial, final = 0.0978796 5.19024e-11 Force max component initial, final = 0.0868195 4.68154e-11 Final line search alpha, max atom move = 1 4.68154e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70941 | 0.70941 | 0.70941 | 0.0 | 86.12 Neigh | 0.0064631 | 0.0064631 | 0.0064631 | 0.0 | 0.78 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 2.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.13 Other | | 0.08217 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 773100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773100 -330.25182 -330.25182 -100.88786 -29.380662 -70.854536 -202.42838 -330.25182 0 773200 -330.25212 -330.25212 -0.44997726 0.32848894 -2.1583389 0.47991816 -330.25212 0 773300 -330.25212 -330.25212 -0.57755974 -1.0184552 0.12814101 -0.84236508 -330.25212 0 773400 -330.25212 -330.25212 0.28902458 0.0046403168 0.9057858 -0.043352387 -330.25212 0 773500 -330.25212 -330.25212 0.11670605 0.046587577 0.25328053 0.050250061 -330.25212 0 773600 -330.25212 -330.25212 0.01224456 0.02208802 0.0034917316 0.01115393 -330.25212 0 773700 -330.25212 -330.25212 0.0016568754 0.0074921402 -0.013589563 0.011068049 -330.25212 0 773800 -330.25212 -330.25212 0.0015826101 -0.0083877623 -0.0051343505 0.018269943 -330.25212 0 773802 -330.25212 -330.25212 -0.0078405267 -0.012271938 -0.0069100598 -0.0043395822 -330.25212 0 Loop time of 0.591607 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251815678 -330.252124559 -330.252124559 Force two-norm initial, final = 0.277065 1.93928e-05 Force max component initial, final = 0.250871 1.52075e-05 Final line search alpha, max atom move = 1 1.52075e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50423 | 0.50423 | 0.50423 | 0.0 | 85.23 Neigh | 0.011041 | 0.011041 | 0.011041 | 0.0 | 1.87 Comm | 0.017752 | 0.017752 | 0.017752 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.12 Other | | 0.05772 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773802 -330.27438 -330.27438 -143.1831 -0.39648875 -112.28286 -316.86995 -330.27438 0 773900 -330.27516 -330.27516 -1.5819878 -0.60122019 -0.13925991 -4.0054832 -330.27516 0 774000 -330.27516 -330.27516 -0.98063664 -0.23355826 -0.70276371 -2.005588 -330.27516 0 774100 -330.27516 -330.27516 -0.59681305 -1.1391673 -0.092550426 -0.55872143 -330.27516 0 774200 -330.27516 -330.27516 0.2711546 0.38548029 0.26955228 0.15843124 -330.27516 0 774300 -330.27516 -330.27516 0.23835216 0.24161797 0.10539172 0.36804678 -330.27516 0 774400 -330.27516 -330.27516 0.14248753 0.084285246 0.16013273 0.18304462 -330.27516 0 774500 -330.27516 -330.27516 0.095042454 0.13684247 0.087128757 0.061156137 -330.27516 0 774600 -330.27516 -330.27516 0.00014270162 0.0045345503 0.00034581663 -0.0044522621 -330.27516 0 774700 -330.27516 -330.27516 1.2230007e-05 -5.9714587e-05 1.1355427e-05 8.5049182e-05 -330.27516 0 774800 -330.27516 -330.27516 2.873442e-07 4.5113243e-07 -1.5285407e-06 1.9394409e-06 -330.27516 0 774900 -330.27516 -330.27516 6.1592312e-08 2.5317814e-07 -6.7290785e-07 6.0450664e-07 -330.27516 0 774957 -330.27516 -330.27516 3.2038649e-09 7.1604635e-09 2.1800816e-09 2.710496e-10 -330.27516 0 Loop time of 0.946124 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274383051 -330.27516245 -330.27516245 Force two-norm initial, final = 0.430743 1.29641e-11 Force max component initial, final = 0.392665 8.87185e-12 Final line search alpha, max atom move = 1 8.87185e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79926 | 0.79926 | 0.79926 | 0.0 | 84.48 Neigh | 0.025605 | 0.025605 | 0.025605 | 0.0 | 2.71 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 3.03 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.12 Other | | 0.09121 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774957 -330.30582 -330.30582 -168.1627 56.553542 -148.61117 -412.43047 -330.30582 0 775000 -330.30712 -330.30712 10.638591 15.872542 7.5849368 8.4582946 -330.30712 0 775100 -330.30718 -330.30718 -0.66218136 -2.3022438 0.60633538 -0.2906356 -330.30718 0 775200 -330.30718 -330.30718 0.63717532 1.1045308 0.78990302 0.017092171 -330.30718 0 775300 -330.30718 -330.30718 0.037385653 0.19256782 0.10255895 -0.18296981 -330.30718 0 775400 -330.30718 -330.30718 -0.26414468 -0.34670603 -0.40473128 -0.040996717 -330.30718 0 775500 -330.30718 -330.30718 -0.092437474 -0.0014698071 -0.04780135 -0.22804127 -330.30718 0 775600 -330.30718 -330.30718 -0.003225509 -0.00070430437 -0.0019766777 -0.0069955448 -330.30718 0 775700 -330.30718 -330.30718 -0.0042525305 0.0086436206 -0.005318709 -0.016082503 -330.30718 0 775746 -330.30718 -330.30718 -0.0075470476 -0.018005374 -0.019235984 0.014600215 -330.30718 0 Loop time of 0.655845 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 = -330.305820214 -330.307177055 -330.307177055 Force two-norm initial, final = 0.56593 3.77405e-05 Force max component initial, final = 0.511022 2.3832e-05 Final line search alpha, max atom move = 1 2.3832e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5459 | 0.5459 | 0.5459 | 0.0 | 83.24 Neigh | 0.025714 | 0.025714 | 0.025714 | 0.0 | 3.92 Comm | 0.020526 | 0.020526 | 0.020526 | 0.0 | 3.13 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.12 Other | | 0.06275 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 775746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775746 -330.34343 -330.34343 -189.49829 108.9396 -183.93737 -493.4971 -330.34343 0 775800 -330.34531 -330.34531 -3.8501303 -13.427221 -6.0872111 7.9640408 -330.34531 0 775900 -330.34537 -330.34537 -4.7767831 -15.712099 3.088279 -1.7065293 -330.34537 0 776000 -330.34538 -330.34538 -0.62380759 -0.21713655 -0.44162859 -1.2126576 -330.34538 0 776100 -330.34538 -330.34538 0.41585521 0.49533164 0.34850227 0.40373173 -330.34538 0 776200 -330.34538 -330.34538 -0.035463848 -0.076933788 -0.01300273 -0.016455027 -330.34538 0 776300 -330.34538 -330.34538 -0.0054436195 -0.011203059 -0.00058292782 -0.004544872 -330.34538 0 776400 -330.34538 -330.34538 -0.00026618952 -0.00026357394 -3.5133677e-05 -0.00049986095 -330.34538 0 776500 -330.34538 -330.34538 -6.4221676e-06 -5.9703052e-06 -7.0472306e-06 -6.2489669e-06 -330.34538 0 776522 -330.34538 -330.34538 6.3063259e-07 6.6364485e-07 6.9418774e-07 5.3406517e-07 -330.34538 0 Loop time of 0.621348 on 1 procs for 776 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 = -330.343426905 -330.345376717 -330.345376717 Force two-norm initial, final = 0.687359 1.61377e-09 Force max component initial, final = 0.611384 8.59949e-10 Final line search alpha, max atom move = 1 8.59949e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51128 | 0.51128 | 0.51128 | 0.0 | 82.29 Neigh | 0.03167 | 0.03167 | 0.03167 | 0.0 | 5.10 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 3.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.12 Other | | 0.05802 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776522 -330.38369 -330.38369 -204.35746 142.9593 -214.44444 -541.58724 -330.38369 0 776600 -330.38606 -330.38606 5.1387029 12.07258 -1.8334073 5.1769356 -330.38606 0 776700 -330.38612 -330.38612 -1.0825039 -1.2315773 -1.5619138 -0.45402063 -330.38612 0 776800 -330.38612 -330.38612 -0.74655853 -0.90616828 -0.73204423 -0.60146308 -330.38612 0 776900 -330.38612 -330.38612 -0.013392466 -0.17351728 0.056022908 0.077316976 -330.38612 0 777000 -330.38612 -330.38612 0.018722273 0.020517771 0.033592039 0.0020570087 -330.38612 0 777100 -330.38612 -330.38612 0.015250477 0.0070269252 0.029071643 0.009652863 -330.38612 0 777200 -330.38612 -330.38612 0.0065291346 -0.0067224734 0.027234924 -0.00092504666 -330.38612 0 777300 -330.38612 -330.38612 0.00029157461 0.00030942276 0.0001713611 0.00039393998 -330.38612 0 777400 -330.38612 -330.38612 1.1479143e-05 5.6044267e-06 1.9852852e-05 8.9801486e-06 -330.38612 0 777500 -330.38612 -330.38612 2.3608086e-06 3.1080959e-06 2.4727355e-06 1.5015943e-06 -330.38612 0 777600 -330.38612 -330.38612 -2.0648641e-08 -1.8622138e-08 -1.7573628e-08 -2.5750156e-08 -330.38612 0 777631 -330.38612 -330.38612 -1.9487634e-09 1.4905296e-09 -2.2966843e-09 -5.0401355e-09 -330.38612 0 Loop time of 0.931486 on 1 procs for 1109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383685513 -330.386124961 -330.386124961 Force two-norm initial, final = 0.765401 1.77384e-11 Force max component initial, final = 0.670864 6.24425e-12 Final line search alpha, max atom move = 1 6.24425e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77526 | 0.77526 | 0.77526 | 0.0 | 83.23 Neigh | 0.03579 | 0.03579 | 0.03579 | 0.0 | 3.84 Comm | 0.029022 | 0.029022 | 0.029022 | 0.0 | 3.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.12 Other | | 0.09008 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777631 -330.42207 -330.42207 -202.08379 163.48911 -236.60455 -533.13594 -330.42207 0 777700 -330.42456 -330.42456 12.458856 2.9980164 19.806943 14.571609 -330.42456 0 777800 -330.42461 -330.42461 0.85301483 1.8035025 0.63098705 0.12455489 -330.42461 0 777900 -330.42461 -330.42461 0.66730687 0.061162216 0.99013294 0.95062546 -330.42461 0 778000 -330.42461 -330.42461 -0.094601408 -0.20207176 0.062429655 -0.14416212 -330.42461 0 778100 -330.42461 -330.42461 -0.073552072 0.051932084 -0.079741036 -0.19284726 -330.42461 0 778200 -330.42461 -330.42461 -0.00067298426 -0.00029419775 -0.00063588799 -0.0010888671 -330.42461 0 778262 -330.42461 -330.42461 -0.00029466302 -0.0002903971 -0.00049564034 -9.7951621e-05 -330.42461 0 Loop time of 0.536443 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422070607 -330.424605945 -330.424605945 Force two-norm initial, final = 0.772016 9.29755e-07 Force max component initial, final = 0.660287 6.1384e-07 Final line search alpha, max atom move = 1 6.1384e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44673 | 0.44673 | 0.44673 | 0.0 | 83.28 Neigh | 0.019764 | 0.019764 | 0.019764 | 0.0 | 3.68 Comm | 0.016635 | 0.016635 | 0.016635 | 0.0 | 3.10 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.05256 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778262 -330.4523 -330.4523 -172.68226 175.3146 -247.99487 -445.36651 -330.4523 0 778300 -330.45414 -330.45414 -4.2345069 -2.2203232 0.20585819 -10.689056 -330.45414 0 778400 -330.45422 -330.45422 -8.7890763 -7.3220909 -14.037093 -5.0080451 -330.45422 0 778500 -330.45423 -330.45423 0.038179498 0.066844771 -0.070715668 0.11840939 -330.45423 0 778600 -330.45423 -330.45423 -0.01422615 0.00053043817 -0.005984442 -0.037224446 -330.45423 0 778700 -330.45423 -330.45423 -0.0050610535 -0.0013069924 -0.0012277649 -0.012648403 -330.45423 0 778800 -330.45423 -330.45423 3.2214777e-06 -0.00020730055 5.9515576e-05 0.0001574494 -330.45423 0 778895 -330.45423 -330.45423 -1.2987308e-06 -9.7202316e-06 -3.1934812e-06 9.0175204e-06 -330.45423 0 Loop time of 0.530756 on 1 procs for 633 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45229843 -330.45422537 -330.45422537 Force two-norm initial, final = 0.685447 1.71106e-08 Force max component initial, final = 0.551492 1.20303e-08 Final line search alpha, max atom move = 1 1.20303e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43581 | 0.43581 | 0.43581 | 0.0 | 82.11 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 4.97 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 3.18 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.05086 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 778895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778895 -330.46639 -330.46639 -97.979589 185.10333 -235.36627 -243.67583 -330.46639 0 778900 -330.46672 -330.46672 11.364314 -89.291416 336.64461 -213.26025 -330.46672 0 779000 -330.46718 -330.46718 4.4125662 5.8544424 1.2129095 6.1703467 -330.46718 0 779100 -330.46719 -330.46719 1.3827017 -0.71191014 2.7748201 2.0851952 -330.46719 0 779200 -330.46719 -330.46719 0.18958266 0.13663182 0.36547797 0.066638191 -330.46719 0 779300 -330.46719 -330.46719 -0.12157624 -0.37184975 0.28505876 -0.27793773 -330.46719 0 779400 -330.46719 -330.46719 -0.0023831152 -0.0071784107 0.00054819485 -0.00051912971 -330.46719 0 779500 -330.46719 -330.46719 -0.00080193898 -0.00027601875 -0.0011132692 -0.001016529 -330.46719 0 779600 -330.46719 -330.46719 2.1857878e-05 1.9159274e-05 2.008322e-05 2.6331139e-05 -330.46719 0 779700 -330.46719 -330.46719 2.0060501e-07 2.3062073e-07 1.8833959e-07 1.8285472e-07 -330.46719 0 779756 -330.46719 -330.46719 5.5106912e-08 4.8212792e-08 2.7355536e-08 8.9752409e-08 -330.46719 0 Loop time of 0.742306 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.466392462 -330.467189191 -330.467189191 Force two-norm initial, final = 0.487106 1.31709e-10 Force max component initial, final = 0.301698 1.11134e-10 Final line search alpha, max atom move = 1 1.11134e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 83.02 Neigh | 0.02906 | 0.02906 | 0.02906 | 0.0 | 3.91 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 3.12 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.12 Other | | 0.0727 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779756 -330.45698 -330.45698 32.212706 202.94085 -196.47278 90.170045 -330.45698 0 779800 -330.45724 -330.45724 14.024067 6.7183193 7.8082697 27.545611 -330.45724 0 779900 -330.45725 -330.45725 2.1994878 -1.5798482 3.4611999 4.7171119 -330.45725 0 780000 -330.45725 -330.45725 0.65314673 1.3382398 0.57026654 0.050933903 -330.45725 0 780100 -330.45725 -330.45725 0.62356933 1.2290511 -0.07720904 0.71886593 -330.45725 0 780200 -330.45726 -330.45726 0.95329202 0.020575723 1.7161247 1.1231756 -330.45726 0 780300 -330.45726 -330.45726 0.19543118 0.016229006 0.52440368 0.045660864 -330.45726 0 780400 -330.45726 -330.45726 0.14404115 0.15078633 0.28305802 -0.0017208951 -330.45726 0 780500 -330.45726 -330.45726 0.062820542 0.0080889713 -0.015405047 0.1957777 -330.45726 0 780600 -330.45726 -330.45726 0.048585548 0.10524402 0.0026343997 0.037878224 -330.45726 0 780700 -330.45726 -330.45726 0.008040597 0.012337419 0.0098849057 0.0018994666 -330.45726 0 780800 -330.45726 -330.45726 0.0063090365 0.015808717 0.0068913846 -0.0037729921 -330.45726 0 780900 -330.45726 -330.45726 0.00011762321 0.00010761081 0.00012851052 0.00011674832 -330.45726 0 780998 -330.45726 -330.45726 1.9213072e-07 5.6156529e-07 1.7917812e-07 -1.6435126e-07 -330.45726 0 Loop time of 0.981484 on 1 procs for 1242 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 = -330.456983629 -330.457255387 -330.457255387 Force two-norm initial, final = 0.370288 4.1951e-09 Force max component initial, final = 0.251241 1.00103e-09 Final line search alpha, max atom move = 1 1.00103e-09 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84187 | 0.84187 | 0.84187 | 0.0 | 85.77 Neigh | 0.01151 | 0.01151 | 0.01151 | 0.0 | 1.17 Comm | 0.02945 | 0.02945 | 0.02945 | 0.0 | 3.00 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.12 Other | | 0.09727 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 780998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780998 -330.41808 -330.41808 249.93872 273.18193 -151.99346 628.62769 -330.41808 0 781000 -330.4184 -330.4184 -4.5672243 34.234838 26.116714 -74.053224 -330.4184 0 781100 -330.42131 -330.42131 -14.808925 -37.735805 -1.0751182 -5.6158515 -330.42131 0 781200 -330.42133 -330.42133 -0.93801703 -0.082637259 -0.51762527 -2.2137886 -330.42133 0 781300 -330.42133 -330.42133 0.56355208 -0.48702824 -0.58094845 2.7586329 -330.42133 0 781400 -330.42133 -330.42133 0.18895881 0.16713339 0.14820064 0.2515424 -330.42133 0 781500 -330.42133 -330.42133 0.072583446 0.11265153 0.10510932 -1.0515305e-05 -330.42133 0 781600 -330.42133 -330.42133 0.026538764 -0.048163633 0.056578415 0.071201509 -330.42133 0 781700 -330.42133 -330.42133 0.037083662 0.039847189 0.026648284 0.044755513 -330.42133 0 781763 -330.42133 -330.42133 -0.0049624843 -0.0039896507 -0.00052226964 -0.010375532 -330.42133 0 Loop time of 0.61195 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418083451 -330.421332264 -330.421332264 Force two-norm initial, final = 0.896915 1.7424e-05 Force max component initial, final = 0.778262 1.28429e-05 Final line search alpha, max atom move = 1 1.28429e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51085 | 0.51085 | 0.51085 | 0.0 | 83.48 Neigh | 0.022144 | 0.022144 | 0.022144 | 0.0 | 3.62 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 3.09 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.12 Other | | 0.05912 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 781763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781763 -330.35178 -330.35178 417.72519 282.59672 -105.11784 1075.6967 -330.35178 0 781800 -330.35974 -330.35974 -8.3257733 -9.3682 -16.403817 0.79469755 -330.35974 0 781900 -330.36001 -330.36001 -2.0012553 0.5838544 -1.7341258 -4.8534944 -330.36001 0 782000 -330.36001 -330.36001 -0.55167448 0.063307439 -2.7632096 1.0448787 -330.36001 0 782100 -330.36001 -330.36001 -0.01819001 -0.02208265 -0.018115882 -0.014371497 -330.36001 0 782200 -330.36001 -330.36001 0.0019659293 -0.00017796112 0.0051416732 0.00093407596 -330.36001 0 782300 -330.36001 -330.36001 0.00039606329 0.00020286972 0.00040933119 0.00057598895 -330.36001 0 782400 -330.36001 -330.36001 2.2991516e-05 0.00012066224 -4.2937001e-05 -8.7506959e-06 -330.36001 0 782500 -330.36001 -330.36001 5.2906949e-07 5.2876299e-07 5.0295858e-07 5.5548689e-07 -330.36001 0 782600 -330.36001 -330.36001 5.9506275e-08 4.5791243e-08 7.4018061e-08 5.870952e-08 -330.36001 0 782651 -330.36001 -330.36001 -1.8808817e-09 -1.7218888e-09 -1.6594938e-09 -2.2612624e-09 -330.36001 0 Loop time of 0.757786 on 1 procs for 888 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 = -330.351781554 -330.360011047 -330.360011047 Force two-norm initial, final = 1.43332 5.13957e-12 Force max component initial, final = 1.332 2.79926e-12 Final line search alpha, max atom move = 1 2.79926e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62304 | 0.62304 | 0.62304 | 0.0 | 82.22 Neigh | 0.035933 | 0.035933 | 0.035933 | 0.0 | 4.74 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 3.14 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.12 Other | | 0.07389 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782651 -330.26834 -330.26834 488.87195 220.94873 -58.409409 1304.0765 -330.26834 0 782700 -330.27945 -330.27945 -197.22895 -132.76684 -239.31636 -219.60365 -330.27945 0 782800 -330.2798 -330.2798 2.9730594 4.4189265 13.862059 -9.3618075 -330.2798 0 782900 -330.2798 -330.2798 -0.2083282 -0.26091401 -0.2804513 -0.083619281 -330.2798 0 783000 -330.27981 -330.27981 -0.32174251 -0.51380542 -0.48730886 0.035886762 -330.27981 0 783100 -330.27981 -330.27981 -0.35294404 -0.1973471 -0.51314501 -0.34834002 -330.27981 0 783200 -330.27981 -330.27981 -0.0061543499 0.0039227241 -0.020512105 -0.0018736689 -330.27981 0 783300 -330.27981 -330.27981 -0.0017007536 -0.0031477618 0.00019698076 -0.0021514797 -330.27981 0 783400 -330.27981 -330.27981 -0.00026028621 -0.00013574824 -0.00018351857 -0.00046159181 -330.27981 0 783500 -330.27981 -330.27981 2.9821482e-08 6.4744822e-08 7.3162518e-08 -4.8442894e-08 -330.27981 0 783600 -330.27981 -330.27981 -3.2068648e-09 6.0701789e-08 -3.7134312e-09 -6.6608952e-08 -330.27981 0 783628 -330.27981 -330.27981 1.1829263e-09 -1.736332e-09 4.4348593e-09 8.5025139e-10 -330.27981 0 Loop time of 0.814888 on 1 procs for 977 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268337325 -330.279805264 -330.279805264 Force two-norm initial, final = 1.70213 7.68797e-12 Force max component initial, final = 1.61525 5.49572e-12 Final line search alpha, max atom move = 1 5.49572e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67312 | 0.67312 | 0.67312 | 0.0 | 82.60 Neigh | 0.035733 | 0.035733 | 0.035733 | 0.0 | 4.38 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 3.16 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.12 Other | | 0.07907 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 85 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 : 783628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783628 -330.17605 -330.17605 513.02383 149.38334 -15.990768 1405.6789 -330.17605 0 783700 -330.18881 -330.18881 5.014298 1.0405068 3.7524049 10.249982 -330.18881 0 783800 -330.18896 -330.18896 -1.6802385 -5.4708446 2.7707784 -2.3406494 -330.18896 0 783900 -330.18896 -330.18896 -0.19928672 -0.16636124 -0.25744563 -0.17405328 -330.18896 0 784000 -330.18896 -330.18896 0.2354385 0.26115965 0.19966623 0.24548961 -330.18896 0 784100 -330.18896 -330.18896 0.00055973572 5.9862872e-05 0.0016086576 1.0686661e-05 -330.18896 0 784200 -330.18896 -330.18896 1.6389527e-06 -3.9023626e-05 3.2112849e-05 1.1827635e-05 -330.18896 0 784289 -330.18896 -330.18896 -1.2024977e-08 6.0956848e-07 -7.6429995e-07 1.1865653e-07 -330.18896 0 Loop time of 0.564559 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176050678 -330.188962793 -330.188962793 Force two-norm initial, final = 1.8188 1.42738e-09 Force max component initial, final = 1.74167 9.47386e-10 Final line search alpha, max atom move = 1 9.47386e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45531 | 0.45531 | 0.45531 | 0.0 | 80.65 Neigh | 0.037111 | 0.037111 | 0.037111 | 0.0 | 6.57 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 3.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05315 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 784289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784289 -330.08208 -330.08208 509.12373 85.617513 14.480805 1427.2729 -330.08208 0 784300 -330.09335 -330.09335 -12.236188 28.199041 -9.3112775 -55.596328 -330.09335 0 784400 -330.09488 -330.09488 2.7473054 3.8766107 3.8251723 0.54013334 -330.09488 0 784500 -330.09491 -330.09491 -0.3659526 -1.2416132 -0.21047259 0.35422798 -330.09491 0 784600 -330.09491 -330.09491 -0.54364126 -0.23406664 -0.23579878 -1.1610584 -330.09491 0 784700 -330.09491 -330.09491 -0.21497178 -0.25688931 -0.22838691 -0.15963911 -330.09491 0 784800 -330.09491 -330.09491 0.051718152 0.095862464 -0.11632247 0.17561446 -330.09491 0 784900 -330.09491 -330.09491 0.087012748 -0.010717015 0.16633752 0.10541774 -330.09491 0 785000 -330.09491 -330.09491 -0.012252116 -0.0096142298 -0.010187084 -0.016955035 -330.09491 0 785100 -330.09491 -330.09491 -8.6013542e-07 2.5626258e-06 1.6188231e-06 -6.7618552e-06 -330.09491 0 785200 -330.09491 -330.09491 -8.551299e-09 -9.0379229e-09 -1.4307168e-08 -2.3088059e-09 -330.09491 0 785293 -330.09491 -330.09491 -1.0373316e-08 -1.2301248e-08 -8.2308458e-09 -1.0587853e-08 -330.09491 0 Loop time of 0.849814 on 1 procs for 1004 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 = -330.08208001 -330.094911171 -330.094911171 Force two-norm initial, final = 1.83935 2.61067e-11 Force max component initial, final = 1.76906 1.52563e-11 Final line search alpha, max atom move = 1 1.52563e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70494 | 0.70494 | 0.70494 | 0.0 | 82.95 Neigh | 0.035077 | 0.035077 | 0.035077 | 0.0 | 4.13 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 3.12 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.12 Other | | 0.08205 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 87 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 : 785293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785293 -329.9916 -329.9916 490.56149 40.195849 36.332173 1395.1565 -329.9916 0 785300 -330.0012 -330.0012 -298.01841 -665.90814 269.00956 -497.15666 -330.0012 0 785400 -330.00338 -330.00338 10.660653 12.05024 8.3712032 11.560516 -330.00338 0 785500 -330.00341 -330.00341 -1.5625604 -1.2032776 -1.1649554 -2.3194483 -330.00341 0 785600 -330.00341 -330.00341 0.075114822 -0.076755116 0.54953494 -0.24743535 -330.00341 0 785700 -330.00341 -330.00341 -0.013941954 0.054386252 -0.017887017 -0.078325097 -330.00341 0 785800 -330.00341 -330.00341 0.1170279 0.14100509 0.17099167 0.039086933 -330.00341 0 785900 -330.00341 -330.00341 0.0077106933 0.0010080567 0.012125305 0.0099987179 -330.00341 0 786000 -330.00341 -330.00341 6.4826069e-05 0.0079513893 0.023520007 -0.031276918 -330.00341 0 786100 -330.00341 -330.00341 -2.4015235e-06 1.1072276e-06 1.8805048e-06 -1.0192303e-05 -330.00341 0 786159 -330.00341 -330.00341 -5.0921738e-08 -7.1473254e-07 -5.6136414e-07 1.1233315e-06 -330.00341 0 Loop time of 0.731498 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991596448 -330.003410155 -330.003410155 Force two-norm initial, final = 1.79467 1.8177e-09 Force max component initial, final = 1.72989 1.39255e-09 Final line search alpha, max atom move = 1 1.39255e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60191 | 0.60191 | 0.60191 | 0.0 | 82.28 Neigh | 0.035661 | 0.035661 | 0.035661 | 0.0 | 4.88 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 3.13 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.12 Other | | 0.07001 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786159 -329.90839 -329.90839 450.60619 4.6268684 44.118563 1303.0731 -329.90839 0 786200 -329.91825 -329.91825 -75.466791 -11.120531 -181.33148 -33.948361 -329.91825 0 786300 -329.91855 -329.91855 -2.4745939 -14.427805 19.4674 -12.463377 -329.91855 0 786400 -329.91855 -329.91855 -0.0069202959 -0.01981366 -0.04151156 0.040564332 -329.91855 0 786500 -329.91855 -329.91855 -0.00032632694 0.0070012583 -0.0030738783 -0.0049063608 -329.91855 0 786600 -329.91855 -329.91855 2.4058096e-05 -2.3084769e-05 3.6603148e-05 5.8655909e-05 -329.91855 0 786700 -329.91855 -329.91855 -3.7857005e-07 -1.1693987e-05 -1.6787805e-06 1.2237058e-05 -329.91855 0 786800 -329.91855 -329.91855 3.0610091e-08 4.7171906e-08 6.3745606e-08 -1.908724e-08 -329.91855 0 786830 -329.91855 -329.91855 -2.9021154e-09 -2.7497933e-09 -7.6822808e-09 1.7257281e-09 -329.91855 0 Loop time of 0.625597 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908394122 -329.918554015 -329.918554015 Force two-norm initial, final = 1.67504 1.50281e-11 Force max component initial, final = 1.61631 9.53205e-12 Final line search alpha, max atom move = 1 9.53205e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50268 | 0.50268 | 0.50268 | 0.0 | 80.35 Neigh | 0.040786 | 0.040786 | 0.040786 | 0.0 | 6.52 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 3.27 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.12 Other | | 0.06077 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786830 -329.90448 -329.90448 70.041924 26.240944 -29.693561 213.57839 -329.90448 0 786900 -329.90475 -329.90475 0.67236966 0.56188777 1.2143123 0.24090889 -329.90475 0 787000 -329.90475 -329.90475 -0.22059039 -0.37009218 -0.031433365 -0.26024562 -329.90475 0 787100 -329.90475 -329.90475 -0.028089114 0.23858053 -0.19628793 -0.12655994 -329.90475 0 787200 -329.90475 -329.90475 -0.00027413488 -0.0036342006 -0.0049931933 0.0078049893 -329.90475 0 787300 -329.90475 -329.90475 -0.0001079861 -5.4487334e-05 -1.5850051e-05 -0.00025362093 -329.90475 0 787400 -329.90475 -329.90475 3.081125e-06 3.6436975e-06 2.7937971e-06 2.8058806e-06 -329.90475 0 787476 -329.90475 -329.90475 2.556648e-07 2.2393777e-07 2.613895e-07 2.8166713e-07 -329.90475 0 Loop time of 0.536784 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904483426 -329.904749891 -329.904749891 Force two-norm initial, final = 0.277571 6.76191e-10 Force max component initial, final = 0.265014 3.49488e-10 Final line search alpha, max atom move = 1 3.49488e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45747 | 0.45747 | 0.45747 | 0.0 | 85.22 Neigh | 0.0086184 | 0.0086184 | 0.0086184 | 0.0 | 1.61 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.13 Other | | 0.05371 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 787476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787476 -329.82054 -329.82054 408.39412 -13.349559 46.019746 1192.5122 -329.82054 0 787500 -329.82838 -329.82838 -9.5280305 -15.932548 -12.872295 0.22075188 -329.82838 0 787600 -329.8287 -329.8287 -2.3884554 -1.8204632 -3.8552552 -1.4896477 -329.8287 0 787700 -329.82874 -329.82874 0.29646132 0.082517137 0.10386581 0.70300101 -329.82874 0 787800 -329.82874 -329.82874 0.34734788 0.034040379 0.86234617 0.14565709 -329.82874 0 787900 -329.82874 -329.82874 -0.067715451 -0.054938497 0.045618962 -0.19382682 -329.82874 0 788000 -329.82874 -329.82874 -0.0057370362 -0.0054214696 -0.0044889612 -0.0073006777 -329.82874 0 788100 -329.82874 -329.82874 -0.00015004423 8.6864047e-05 7.0000807e-05 -0.00060699753 -329.82874 0 788200 -329.82874 -329.82874 -9.4411375e-06 -3.6330381e-06 -2.2065593e-06 -2.2483815e-05 -329.82874 0 788253 -329.82874 -329.82874 3.948212e-08 1.7624935e-07 -1.0346006e-07 4.5657065e-08 -329.82874 0 Loop time of 0.6718 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.820537954 -329.828739506 -329.828739506 Force two-norm initial, final = 1.53206 4.17491e-10 Force max component initial, final = 1.47979 2.18819e-10 Final line search alpha, max atom move = 1 2.18819e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54482 | 0.54482 | 0.54482 | 0.0 | 81.10 Neigh | 0.040936 | 0.040936 | 0.040936 | 0.0 | 6.09 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 3.20 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.12 Other | | 0.06355 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788253 -329.75652 -329.75652 342.46297 -44.641309 38.385162 1033.6451 -329.75652 0 788300 -329.76243 -329.76243 18.052956 36.567613 6.6870555 10.9042 -329.76243 0 788400 -329.7626 -329.7626 0.43604203 0.6829402 0.45732824 0.16785766 -329.7626 0 788500 -329.76261 -329.76261 -0.036905422 0.0067254782 0.11981074 -0.23725249 -329.76261 0 788600 -329.76261 -329.76261 0.1111595 0.0048458238 -0.019072928 0.34770562 -329.76261 0 788700 -329.76261 -329.76261 0.035867225 -0.017985609 0.099289981 0.026297304 -329.76261 0 788800 -329.76261 -329.76261 0.015010825 0.021832391 -0.049570745 0.07277083 -329.76261 0 788900 -329.76261 -329.76261 -0.022808694 -0.022385381 -0.023568467 -0.022472235 -329.76261 0 789000 -329.76261 -329.76261 -0.00060533461 -0.00089532525 -0.0010809261 0.00016024749 -329.76261 0 789100 -329.76261 -329.76261 -1.6594012e-05 2.9390079e-05 -6.8530915e-05 -1.06412e-05 -329.76261 0 789167 -329.76261 -329.76261 -2.9031757e-07 -5.5318193e-07 1.7501569e-07 -4.9278649e-07 -329.76261 0 Loop time of 0.748807 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.756523922 -329.762606589 -329.762606589 Force two-norm initial, final = 1.32872 9.6579e-10 Force max component initial, final = 1.28308 6.86976e-10 Final line search alpha, max atom move = 1 6.86976e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62747 | 0.62747 | 0.62747 | 0.0 | 83.80 Neigh | 0.025475 | 0.025475 | 0.025475 | 0.0 | 3.40 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 3.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.12 Other | | 0.07186 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 789167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789167 -329.70214 -329.70214 280.74223 -58.69947 32.616076 868.31008 -329.70214 0 789200 -329.7062 -329.7062 -5.8811843 4.807836 -16.171012 -6.2803771 -329.7062 0 789300 -329.70635 -329.70635 -1.2001439 -1.2716278 -2.9905605 0.66175655 -329.70635 0 789400 -329.70636 -329.70636 -0.087373661 0.032539644 0.25163278 -0.54629341 -329.70636 0 789500 -329.70636 -329.70636 0.051585002 0.0091501044 -0.062845411 0.20845031 -329.70636 0 789600 -329.70636 -329.70636 -0.00032789943 -0.014758848 0.027040934 -0.013265784 -329.70636 0 789700 -329.70636 -329.70636 -0.00013718024 -0.00039278981 -0.00018585331 0.0001671024 -329.70636 0 789800 -329.70636 -329.70636 0.00011427991 0.00011397217 9.4976147e-05 0.00013389143 -329.70636 0 789900 -329.70636 -329.70636 5.4723932e-08 4.9589864e-07 -1.2893488e-07 -2.0279196e-07 -329.70636 0 790000 -329.70636 -329.70636 5.4419461e-09 8.2092527e-09 6.062244e-09 2.0543416e-09 -329.70636 0 790042 -329.70636 -329.70636 1.3539755e-08 1.7596437e-08 1.3480359e-08 9.542468e-09 -329.70636 0 Loop time of 0.71145 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702138462 -329.706357651 -329.706357651 Force two-norm initial, final = 1.11728 3.14288e-11 Force max component initial, final = 1.07815 2.1857e-11 Final line search alpha, max atom move = 1 2.1857e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5965 | 0.5965 | 0.5965 | 0.0 | 83.84 Neigh | 0.023073 | 0.023073 | 0.023073 | 0.0 | 3.24 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 3.07 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.12 Other | | 0.06896 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790042 -329.65733 -329.65733 217.49426 -59.647093 21.809471 690.32041 -329.65733 0 790100 -329.65999 -329.65999 10.793593 -19.630665 19.340406 32.671037 -329.65999 0 790200 -329.66004 -329.66004 0.30199449 0.17885738 0.44820395 0.27892212 -329.66004 0 790300 -329.66004 -329.66004 -0.46545975 0.24124112 -1.194947 -0.44267342 -329.66004 0 790400 -329.66004 -329.66004 0.3467462 0.34999415 0.27246504 0.41777941 -329.66004 0 790500 -329.66004 -329.66004 0.00084027866 0.021329622 -0.005754484 -0.013054302 -329.66004 0 790600 -329.66004 -329.66004 0.0019508244 0.0015956553 0.0032764535 0.00098036432 -329.66004 0 790654 -329.66004 -329.66004 -0.00010876323 -0.00012994843 9.1259218e-06 -0.00020546719 -329.66004 0 Loop time of 0.539654 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.657331484 -329.66004342 -329.66004342 Force two-norm initial, final = 0.889339 3.65884e-07 Force max component initial, final = 0.857349 2.55163e-07 Final line search alpha, max atom move = 1 2.55163e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44675 | 0.44675 | 0.44675 | 0.0 | 82.79 Neigh | 0.023258 | 0.023258 | 0.023258 | 0.0 | 4.31 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 3.12 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.12 Other | | 0.05204 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 790654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790654 -329.62239 -329.62239 163.6676 -40.333661 11.734457 519.60201 -329.62239 0 790700 -329.62391 -329.62391 2.764672 4.0821623 4.4117514 -0.19989772 -329.62391 0 790800 -329.62395 -329.62395 1.4993736 2.0946796 1.6711864 0.73225479 -329.62395 0 790900 -329.62395 -329.62395 0.29673883 0.11427183 -0.038470805 0.81441548 -329.62395 0 791000 -329.62395 -329.62395 -0.011273339 -0.10268597 0.029018519 0.03984743 -329.62395 0 791100 -329.62395 -329.62395 -0.0034558222 -0.015523632 -0.00094980571 0.006105971 -329.62395 0 791158 -329.62395 -329.62395 -0.00088028124 -0.0022783159 -8.085879e-05 -0.00028166899 -329.62395 0 Loop time of 0.438844 on 1 procs for 504 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 = -329.622391321 -329.623949814 -329.623949814 Force two-norm initial, final = 0.668947 4.25679e-06 Force max component initial, final = 0.645448 2.83072e-06 Final line search alpha, max atom move = 1 2.83072e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36139 | 0.36139 | 0.36139 | 0.0 | 82.35 Neigh | 0.020424 | 0.020424 | 0.020424 | 0.0 | 4.65 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 3.10 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.13 Other | | 0.04279 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791158 -329.59796 -329.59796 117.11601 -8.0730001 4.5899638 354.83108 -329.59796 0 791200 -329.59869 -329.59869 13.822443 32.427664 -3.1783283 12.217993 -329.59869 0 791300 -329.5987 -329.5987 1.6087905 3.1388384 -0.42268355 2.1102168 -329.5987 0 791400 -329.5987 -329.5987 0.15847976 0.39134676 0.0094396655 0.074652847 -329.5987 0 791500 -329.5987 -329.5987 0.054529554 0.099027918 -0.052793574 0.11735432 -329.5987 0 791600 -329.5987 -329.5987 0.0048671957 0.0045275126 0.0052759598 0.0047981146 -329.5987 0 791700 -329.5987 -329.5987 0.00030014879 0.00017288785 0.00033769579 0.00038986274 -329.5987 0 791800 -329.5987 -329.5987 2.2781097e-05 6.9282721e-06 5.2986403e-05 8.4286151e-06 -329.5987 0 791900 -329.5987 -329.5987 -8.8022062e-09 -3.0635234e-08 9.0526815e-10 3.3233472e-09 -329.5987 0 791967 -329.5987 -329.5987 1.158331e-08 -3.4952284e-08 -3.6566323e-09 7.3358847e-08 -329.5987 0 Loop time of 0.633722 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.597962616 -329.598703315 -329.598703315 Force two-norm initial, final = 0.455755 1.13698e-10 Force max component initial, final = 0.440835 9.11377e-11 Final line search alpha, max atom move = 1 9.11377e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 84.83 Neigh | 0.015962 | 0.015962 | 0.015962 | 0.0 | 2.52 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 3.01 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.06021 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 791967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791967 -329.58489 -329.58489 67.471794 12.275373 0.62435949 189.51565 -329.58489 0 792000 -329.58511 -329.58511 -4.2506974 -5.0305184 5.6601146 -13.381688 -329.58511 0 792100 -329.58511 -329.58511 -0.90315681 -0.6003385 -1.3398782 -0.7692537 -329.58511 0 792200 -329.58511 -329.58511 -0.27177647 0.027470155 -0.6340091 -0.20879048 -329.58511 0 792300 -329.58511 -329.58511 -0.025140727 -0.02171155 -0.01453758 -0.039173052 -329.58511 0 792400 -329.58511 -329.58511 0.00078534875 -0.0045529388 0.005633836 0.001275149 -329.58511 0 792500 -329.58511 -329.58511 1.4318093e-05 3.575278e-05 1.2686467e-05 -5.4849667e-06 -329.58511 0 792600 -329.58511 -329.58511 8.1092803e-07 5.4495454e-06 5.579618e-06 -8.5963793e-06 -329.58511 0 792700 -329.58511 -329.58511 7.6017722e-09 1.5516116e-07 -9.328977e-09 -1.2302687e-07 -329.58511 0 792714 -329.58511 -329.58511 -8.6218173e-10 -2.5297872e-09 -1.3982269e-08 1.3925511e-08 -329.58511 0 Loop time of 0.62281 on 1 procs for 747 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 = -329.584890491 -329.585113439 -329.585113439 Force two-norm initial, final = 0.244211 5.22058e-11 Force max component initial, final = 0.235476 1.73744e-11 Final line search alpha, max atom move = 1 1.73744e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52916 | 0.52916 | 0.52916 | 0.0 | 84.96 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 2.08 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 3.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.12 Other | | 0.06091 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792714 -329.58371 -329.58371 6.4413762 3.0610351 -1.0638268 17.32692 -329.58371 0 792800 -329.58373 -329.58373 0.49362475 0.50139689 -0.32254792 1.3020253 -329.58373 0 792900 -329.58373 -329.58373 0.11576803 -0.20032314 0.55232134 -0.0046940929 -329.58373 0 793000 -329.58373 -329.58373 0.052704783 -0.030846713 0.052961019 0.13600004 -329.58373 0 793100 -329.58373 -329.58373 0.0026589273 0.0070617416 0.0026643424 -0.0017493021 -329.58373 0 793200 -329.58373 -329.58373 0.0037331311 0.0047195975 0.0018266983 0.0046530975 -329.58373 0 793300 -329.58373 -329.58373 0.0015691794 0.0016975833 -0.0001670019 0.0031769569 -329.58373 0 793400 -329.58373 -329.58373 9.7348346e-06 1.2206813e-05 -9.6575212e-06 2.6655212e-05 -329.58373 0 793500 -329.58373 -329.58373 1.702743e-08 2.6145696e-08 5.1834929e-08 -2.6898336e-08 -329.58373 0 793516 -329.58373 -329.58373 1.422389e-08 6.2550713e-08 -6.4505677e-08 4.4626633e-08 -329.58373 0 Loop time of 0.63799 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.58371252 -329.583728516 -329.583728516 Force two-norm initial, final = 0.0277809 1.41612e-10 Force max component initial, final = 0.0215303 8.01549e-11 Final line search alpha, max atom move = 1 8.01549e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5508 | 0.5508 | 0.5508 | 0.0 | 86.33 Neigh | 0.0044389 | 0.0044389 | 0.0044389 | 0.0 | 0.70 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 2.96 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.13 Other | | 0.06292 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 793516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793516 -329.59446 -329.59446 -55.958223 -11.787458 -2.7950624 -153.29215 -329.59446 0 793600 -329.59461 -329.59461 0.16066054 0.098228035 -0.023877735 0.40763132 -329.59461 0 793700 -329.59461 -329.59461 0.11255796 -0.048854114 0.32597563 0.060552357 -329.59461 0 793800 -329.59461 -329.59461 0.048354261 0.016993772 0.028787171 0.09928184 -329.59461 0 793900 -329.59461 -329.59461 0.0037748063 -0.00045738285 0.0071938724 0.0045879292 -329.59461 0 794000 -329.59461 -329.59461 0.00070760652 0.0010756966 0.00033676472 0.00071035824 -329.59461 0 794100 -329.59461 -329.59461 7.2129038e-05 -3.6109042e-05 0.00015688442 9.5611733e-05 -329.59461 0 794200 -329.59461 -329.59461 6.0355361e-08 3.9369145e-08 -3.1713359e-08 1.734103e-07 -329.59461 0 794300 -329.59461 -329.59461 -2.7967795e-08 -6.9551536e-08 -1.5846728e-09 -1.2767177e-08 -329.59461 0 794344 -329.59461 -329.59461 -8.7493716e-10 -8.0792684e-10 -1.2322652e-09 -5.8461945e-10 -329.59461 0 Loop time of 0.654406 on 1 procs for 828 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.594462886 -329.594614404 -329.594614404 Force two-norm initial, final = 0.197771 2.72449e-12 Force max component initial, final = 0.190481 1.53112e-12 Final line search alpha, max atom move = 1 1.53112e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56135 | 0.56135 | 0.56135 | 0.0 | 85.78 Neigh | 0.0075336 | 0.0075336 | 0.0075336 | 0.0 | 1.15 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.13 Other | | 0.06473 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794344 -329.61675 -329.61675 -104.77146 -0.13339609 -6.3222369 -307.85875 -329.61675 0 794400 -329.61734 -329.61734 3.8751844 15.753418 -6.7338099 2.6059448 -329.61734 0 794500 -329.61735 -329.61735 1.2002141 0.073442657 2.4207779 1.1064216 -329.61735 0 794600 -329.61735 -329.61735 0.60983389 -0.17448309 0.61614068 1.3878441 -329.61735 0 794700 -329.61735 -329.61735 0.18040025 0.11004499 0.36044176 0.070713982 -329.61735 0 794800 -329.61735 -329.61735 0.040442218 0.019574626 0.043520413 0.058231615 -329.61735 0 794900 -329.61735 -329.61735 0.033867594 0.02548198 0.056417742 0.01970306 -329.61735 0 795000 -329.61735 -329.61735 0.062910091 0.15839548 -0.01182614 0.042160931 -329.61735 0 795100 -329.61735 -329.61735 0.0035085105 -0.0016850417 0.0048957689 0.0073148044 -329.61735 0 795200 -329.61735 -329.61735 0.0015058121 0.0023281784 0.0010307565 0.0011585015 -329.61735 0 795300 -329.61735 -329.61735 0.00028301077 0.00058493776 -0.0002251366 0.00048923114 -329.61735 0 795400 -329.61735 -329.61735 0.00010169973 0.00010145028 0.00010783305 9.5815849e-05 -329.61735 0 795481 -329.61735 -329.61735 -2.4764441e-05 -1.6111584e-05 -2.7401425e-05 -3.0780313e-05 -329.61735 0 Loop time of 0.94999 on 1 procs for 1137 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.616754247 -329.617346877 -329.617346877 Force two-norm initial, final = 0.395419 5.83086e-08 Force max component initial, final = 0.382525 3.82462e-08 Final line search alpha, max atom move = 1 3.82462e-08 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8062 | 0.8062 | 0.8062 | 0.0 | 84.86 Neigh | 0.020485 | 0.020485 | 0.020485 | 0.0 | 2.16 Comm | 0.028657 | 0.028657 | 0.028657 | 0.0 | 3.02 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.13 Other | | 0.09323 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795481 -329.64988 -329.64988 -144.45548 30.089795 -11.836838 -451.61938 -329.64988 0 795500 -329.65108 -329.65108 -6.2589216 -9.4719892 -1.7338898 -7.5708857 -329.65108 0 795600 -329.65118 -329.65118 1.364659 1.8909899 1.6198677 0.58311937 -329.65118 0 795700 -329.65118 -329.65118 -0.39587558 -0.76609571 -0.41830795 -0.0032230862 -329.65118 0 795800 -329.65118 -329.65118 -0.62091529 -0.61195477 0.039268632 -1.2900597 -329.65118 0 795900 -329.65118 -329.65118 -0.0042031581 0.00092385483 0.0032940398 -0.016827369 -329.65118 0 796000 -329.65118 -329.65118 0.00085769156 -0.00032104971 -0.00091526041 0.0038093848 -329.65118 0 796074 -329.65118 -329.65118 -0.0063709405 -0.0051870293 -0.0060449965 -0.0078807959 -329.65118 0 Loop time of 0.500362 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.649879305 -329.651180235 -329.651180235 Force two-norm initial, final = 0.581226 1.42124e-05 Force max component initial, final = 0.561098 9.79161e-06 Final line search alpha, max atom move = 1 9.79161e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 81.80 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 5.53 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 3.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04697 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796074 -329.69324 -329.69324 -187.7493 51.317065 -19.896767 -594.6682 -329.69324 0 796100 -329.69542 -329.69542 10.598589 -16.45319 4.2465493 44.002409 -329.69542 0 796200 -329.69554 -329.69554 -0.86632409 -1.2147731 -0.59385094 -0.79034825 -329.69554 0 796300 -329.69554 -329.69554 0.32530531 0.24058562 0.40907985 0.32625046 -329.69554 0 796400 -329.69554 -329.69554 0.72946709 1.6333931 0.15485267 0.40015544 -329.69554 0 796500 -329.69554 -329.69554 0.0065178107 -0.037309842 0.050495566 0.0063677087 -329.69554 0 796567 -329.69554 -329.69554 0.00024821056 0.0012918046 -0.0032724702 0.0027252972 -329.69554 0 Loop time of 0.457024 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.693238258 -329.695540424 -329.695540424 Force two-norm initial, final = 0.766293 1.57421e-05 Force max component initial, final = 0.738721 4.06457e-06 Final line search alpha, max atom move = 1 4.06457e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36337 | 0.36337 | 0.36337 | 0.0 | 79.51 Neigh | 0.035381 | 0.035381 | 0.035381 | 0.0 | 7.74 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 3.22 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04288 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796567 -329.74671 -329.74671 -238.02279 53.40649 -27.728103 -739.74675 -329.74671 0 796600 -329.75019 -329.75019 18.396022 -9.6126663 55.548227 9.2525051 -329.75019 0 796700 -329.75034 -329.75034 -5.2041736 -9.065126 -8.9239502 2.3765553 -329.75034 0 796800 -329.75034 -329.75034 -0.55161153 -0.53028006 -0.22345283 -0.90110169 -329.75034 0 796900 -329.75034 -329.75034 -0.42282721 0.2649213 -0.71009105 -0.82331189 -329.75034 0 797000 -329.75034 -329.75034 0.27394743 0.54539144 0.057105487 0.21934535 -329.75034 0 797100 -329.75034 -329.75034 0.0009824383 -0.020316091 0.030080383 -0.0068169776 -329.75034 0 797200 -329.75034 -329.75034 0.018455156 0.010583763 0.027481995 0.017299711 -329.75034 0 797300 -329.75034 -329.75034 0.0010489655 0.0010440166 0.0010540911 0.0010487886 -329.75034 0 797400 -329.75034 -329.75034 -1.5806429e-09 8.2336515e-08 -4.1857026e-08 -4.5221417e-08 -329.75034 0 797425 -329.75034 -329.75034 1.5987982e-09 7.6280138e-09 1.3388343e-08 -1.6219962e-08 -329.75034 0 Loop time of 0.719248 on 1 procs for 858 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 = -329.746711031 -329.750342374 -329.750342374 Force two-norm initial, final = 0.951975 3.33704e-11 Force max component initial, final = 0.918775 2.01473e-11 Final line search alpha, max atom move = 1 2.01473e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58924 | 0.58924 | 0.58924 | 0.0 | 81.92 Neigh | 0.039213 | 0.039213 | 0.039213 | 0.0 | 5.45 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 3.15 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.12 Other | | 0.06706 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797425 -329.81065 -329.81065 -296.18216 35.213137 -37.402344 -886.35726 -329.81065 0 797500 -329.81587 -329.81587 20.385407 10.772823 39.658855 10.724541 -329.81587 0 797600 -329.81594 -329.81594 -0.49470819 -1.0351024 0.031610401 -0.48063257 -329.81594 0 797700 -329.81594 -329.81594 0.040839543 -0.022205523 0.40059752 -0.25587336 -329.81594 0 797800 -329.81594 -329.81594 0.00064714256 -0.00063520625 0.0057232843 -0.0031466504 -329.81594 0 797900 -329.81594 -329.81594 0.00071559095 0.00072943493 0.00054270223 0.00087463567 -329.81594 0 797978 -329.81594 -329.81594 7.7834276e-05 0.00072306603 -0.00091365492 0.00042409172 -329.81594 0 Loop time of 0.493862 on 1 procs for 553 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810653345 -329.815936961 -329.815936961 Force two-norm initial, final = 1.13828 1.55638e-06 Force max component initial, final = 1.10062 1.13422e-06 Final line search alpha, max atom move = 1 1.13422e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38985 | 0.38985 | 0.38985 | 0.0 | 78.94 Neigh | 0.042517 | 0.042517 | 0.042517 | 0.0 | 8.61 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 3.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.11 Other | | 0.04465 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797978 -329.88563 -329.88563 -348.38292 10.687079 -40.618283 -1015.2175 -329.88563 0 798000 -329.89216 -329.89216 68.076154 -52.896482 153.74048 103.38446 -329.89216 0 798100 -329.89277 -329.89277 -2.0925182 6.7923726 -4.1888867 -8.8810407 -329.89277 0 798200 -329.89279 -329.89279 -0.48608377 -0.95303011 -0.42702814 -0.078193064 -329.89279 0 798300 -329.8928 -329.8928 -0.072595648 -0.25819656 0.097555001 -0.057145382 -329.8928 0 798400 -329.8928 -329.8928 0.0082712786 0.01914204 0.0038840577 0.0017877384 -329.8928 0 798500 -329.8928 -329.8928 -0.0034370008 -0.0030156859 -0.015278065 0.0079827482 -329.8928 0 798516 -329.8928 -329.8928 -0.00017038497 0.00053604615 0.0030927935 -0.0041399945 -329.8928 0 Loop time of 0.45608 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 = -329.885626019 -329.892795285 -329.892795285 Force two-norm initial, final = 1.30291 6.49485e-06 Force max component initial, final = 1.26027 5.13999e-06 Final line search alpha, max atom move = 1 5.13999e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3614 | 0.3614 | 0.3614 | 0.0 | 79.24 Neigh | 0.038982 | 0.038982 | 0.038982 | 0.0 | 8.55 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 3.25 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04022 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798516 -329.9717 -329.9717 -388.96097 -14.724356 -38.890261 -1113.2683 -329.9717 0 798600 -329.98043 -329.98043 -21.889645 28.05951 -39.674621 -54.053824 -329.98043 0 798700 -329.98063 -329.98063 -0.49428781 -2.2120124 2.8570563 -2.1279074 -329.98063 0 798800 -329.98063 -329.98063 -0.88656314 -1.5063443 0.095557845 -1.248903 -329.98063 0 798900 -329.98063 -329.98063 -0.59458753 -2.1737146 -0.81319941 1.2031514 -329.98063 0 799000 -329.98063 -329.98063 -0.45862462 -0.90572584 -0.65502203 0.18487401 -329.98063 0 799100 -329.98063 -329.98063 -0.39066071 -0.22545475 -0.9239639 -0.022563471 -329.98063 0 799200 -329.98063 -329.98063 -0.18144026 -0.35133916 -0.16243087 -0.03055076 -329.98063 0 799300 -329.98063 -329.98063 2.6734514e-05 0.00033551574 -0.0017443179 0.0014890057 -329.98063 0 799376 -329.98063 -329.98063 0.0011977519 0.00015119757 -0.00041974527 0.0038618034 -329.98063 0 Loop time of 0.734724 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971696897 -329.980629319 -329.980629319 Force two-norm initial, final = 1.42973 4.85984e-06 Force max component initial, final = 1.38152 4.79314e-06 Final line search alpha, max atom move = 1 4.79314e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59895 | 0.59895 | 0.59895 | 0.0 | 81.52 Neigh | 0.044386 | 0.044386 | 0.044386 | 0.0 | 6.04 Comm | 0.023035 | 0.023035 | 0.023035 | 0.0 | 3.14 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.12 Other | | 0.06733 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799376 -330.06709 -330.06709 -413.04712 -37.939192 -31.322137 -1169.88 -330.06709 0 799400 -330.07677 -330.07677 -16.456557 123.37633 -90.278879 -82.467121 -330.07677 0 799500 -330.07742 -330.07742 -0.73659058 -0.15116793 -0.62552144 -1.4330824 -330.07742 0 799600 -330.07743 -330.07743 0.606319 2.8284304 -1.4835943 0.47412092 -330.07743 0 799700 -330.07743 -330.07743 0.68301647 -0.29175873 0.864868 1.4759401 -330.07743 0 799800 -330.07743 -330.07743 0.34838073 -0.016552253 0.32808639 0.73360806 -330.07743 0 799900 -330.07743 -330.07743 0.00126584 0.081812188 0.11795084 -0.19596551 -330.07743 0 800000 -330.07743 -330.07743 0.0013601775 0.00025624499 -0.0011525977 0.0049768853 -330.07743 0 800100 -330.07743 -330.07743 3.3203744e-05 3.5820912e-05 3.6473275e-05 2.7317044e-05 -330.07743 0 800200 -330.07743 -330.07743 4.1923198e-08 1.1842231e-07 1.1571024e-07 -1.0836295e-07 -330.07743 0 800292 -330.07743 -330.07743 -2.3219665e-09 -1.5148563e-09 -6.4345943e-10 -4.8075837e-09 -330.07743 0 Loop time of 0.802215 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067091042 -330.077430506 -330.077430506 Force two-norm initial, final = 1.50479 7.00207e-12 Force max component initial, final = 1.45125 5.96505e-12 Final line search alpha, max atom move = 1 5.96505e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65431 | 0.65431 | 0.65431 | 0.0 | 81.56 Neigh | 0.046562 | 0.046562 | 0.046562 | 0.0 | 5.80 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 3.16 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.11 Other | | 0.0749 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800292 -330.168 -330.168 -417.84541 -62.204627 -14.149356 -1177.1823 -330.168 0 800300 -330.17676 -330.17676 20.17497 49.514635 50.753029 -39.742754 -330.17676 0 800400 -330.17907 -330.17907 3.81591 4.1489268 13.232847 -5.9340442 -330.17907 0 800500 -330.17909 -330.17909 1.1932723 1.1773562 -1.0446812 3.447142 -330.17909 0 800600 -330.17909 -330.17909 -0.65372477 -1.5212254 -1.790997 1.3510482 -330.17909 0 800700 -330.17909 -330.17909 -0.18597109 0.093838535 -0.4715148 -0.18023701 -330.17909 0 800800 -330.17909 -330.17909 -0.38037086 -0.17328514 -0.27538907 -0.69243836 -330.17909 0 800900 -330.17909 -330.17909 -0.072234297 0.064534044 -0.1321306 -0.14910634 -330.17909 0 801000 -330.17909 -330.17909 -0.062824954 -0.00322213 -0.041885171 -0.14336756 -330.17909 0 801100 -330.17909 -330.17909 0.0095968614 -0.030369076 0.027871966 0.031287694 -330.17909 0 801200 -330.17909 -330.17909 0.0045704983 -0.0025008109 0.010549556 0.0056627502 -330.17909 0 801300 -330.17909 -330.17909 0.00010922055 8.0797944e-05 0.00033206915 -8.5205435e-05 -330.17909 0 801322 -330.17909 -330.17909 3.1692984e-05 1.5680821e-05 5.2773225e-05 2.6624906e-05 -330.17909 0 Loop time of 0.906422 on 1 procs for 1030 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167996919 -330.179092522 -330.179092522 Force two-norm initial, final = 1.51753 1.87446e-07 Force max component initial, final = 1.45978 6.54179e-08 Final line search alpha, max atom move = 1 6.54179e-08 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7461 | 0.7461 | 0.7461 | 0.0 | 82.31 Neigh | 0.044781 | 0.044781 | 0.044781 | 0.0 | 4.94 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 3.09 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.03 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.13 Other | | 0.08613 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 111 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801322 -330.2686 -330.2686 -399.13706 -88.564005 18.086236 -1126.9334 -330.2686 0 801400 -330.27951 -330.27951 -20.287962 -1.1683238 -39.095546 -20.600016 -330.27951 0 801500 -330.27962 -330.27962 2.4233574 -2.4963734 1.4969423 8.2695032 -330.27962 0 801600 -330.27962 -330.27962 -0.67482338 -1.0312957 0.14487663 -1.1380511 -330.27962 0 801700 -330.27962 -330.27962 -0.14006495 -0.083097056 -0.17833564 -0.15876217 -330.27962 0 801800 -330.27962 -330.27962 0.0074168216 0.023931012 0.0026923282 -0.0043728752 -330.27962 0 801900 -330.27962 -330.27962 0.0017821091 0.0040382721 0.0021321752 -0.0008241201 -330.27962 0 802000 -330.27962 -330.27962 0.0019750293 0.00028615912 0.0022115279 0.0034274009 -330.27962 0 802100 -330.27962 -330.27962 1.1110813e-07 -2.5444322e-05 4.0085671e-06 2.1769079e-05 -330.27962 0 802182 -330.27962 -330.27962 1.7749034e-06 1.1843773e-06 8.2969422e-06 -4.1566093e-06 -330.27962 0 Loop time of 0.731133 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268596812 -330.279624459 -330.279624459 Force two-norm initial, final = 1.45776 1.16259e-08 Force max component initial, final = 1.39697 1.02811e-08 Final line search alpha, max atom move = 1 1.02811e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59509 | 0.59509 | 0.59509 | 0.0 | 81.39 Neigh | 0.044176 | 0.044176 | 0.044176 | 0.0 | 6.04 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 3.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.11 Other | | 0.06755 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802182 -330.36153 -330.36153 -363.24344 -127.05916 53.186922 -1015.8581 -330.36153 0 802200 -330.37047 -330.37047 -23.05076 -52.263764 11.204537 -28.093052 -330.37047 0 802300 -330.37127 -330.37127 25.608803 16.440863 45.789655 14.595891 -330.37127 0 802400 -330.37129 -330.37129 -2.3683949 -3.7249191 -1.3292032 -2.0510623 -330.37129 0 802500 -330.37129 -330.37129 0.20932166 0.82288301 0.014559833 -0.20947788 -330.37129 0 802600 -330.37129 -330.37129 0.065458002 0.18336036 -0.067168321 0.080181964 -330.37129 0 802700 -330.37129 -330.37129 0.15769826 0.093447818 0.26926289 0.11038407 -330.37129 0 802800 -330.37129 -330.37129 0.03111549 0.12871443 -0.034901606 -0.0004663486 -330.37129 0 802900 -330.37129 -330.37129 -0.34908861 -0.32329647 -0.46818249 -0.25578688 -330.37129 0 803000 -330.37129 -330.37129 -0.0014626188 -0.0046285397 -0.0017102253 0.0019509086 -330.37129 0 803100 -330.37129 -330.37129 -0.00045476017 -0.00092640018 -0.00044042558 2.5452376e-06 -330.37129 0 803200 -330.37129 -330.37129 -4.8973966e-06 -6.1990846e-06 -3.8681985e-06 -4.6249068e-06 -330.37129 0 803300 -330.37129 -330.37129 -1.895898e-07 -1.8838666e-07 -1.6547216e-07 -2.1491058e-07 -330.37129 0 803400 -330.37129 -330.37129 5.9738204e-09 3.7067271e-09 5.2479649e-09 8.9667692e-09 -330.37129 0 803436 -330.37129 -330.37129 -7.8443203e-09 -1.317784e-08 -4.4355469e-09 -5.9195744e-09 -330.37129 0 Loop time of 1.05335 on 1 procs for 1254 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 = -330.361529025 -330.371294858 -330.371294858 Force two-norm initial, final = 1.32304 1.8898e-11 Force max component initial, final = 1.25887 1.63226e-11 Final line search alpha, max atom move = 1 1.63226e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8772 | 0.8772 | 0.8772 | 0.0 | 83.28 Neigh | 0.042488 | 0.042488 | 0.042488 | 0.0 | 4.03 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 3.08 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.03 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.12 Other | | 0.09974 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 106 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 : 803436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803436 -330.43843 -330.43843 -293.05372 -161.51826 95.04794 -812.69084 -330.43843 0 803500 -330.44538 -330.44538 -1.2596524 -0.46107842 -3.0110971 -0.30678149 -330.44538 0 803600 -330.44549 -330.44549 -2.0360089 -4.3062313 -2.8726802 1.0708848 -330.44549 0 803700 -330.44549 -330.44549 -2.0146786 -2.1385921 -2.3349169 -1.5705267 -330.44549 0 803800 -330.44549 -330.44549 0.2250048 0.062590487 -0.040171477 0.65259539 -330.44549 0 803900 -330.44549 -330.44549 0.14391301 0.22918179 -0.045622042 0.24817927 -330.44549 0 804000 -330.44549 -330.44549 0.10003513 0.18368589 0.09275947 0.023660042 -330.44549 0 804100 -330.44549 -330.44549 0.061363422 0.054875983 0.10919168 0.020022598 -330.44549 0 804200 -330.44549 -330.44549 -0.00077489568 -0.00034564135 0.0033675933 -0.005346639 -330.44549 0 804300 -330.44549 -330.44549 -3.3397144e-05 -2.5368709e-05 -4.1494125e-05 -3.33286e-05 -330.44549 0 804400 -330.44549 -330.44549 -1.7198851e-08 -2.6566026e-07 6.2394961e-08 1.5166875e-07 -330.44549 0 804500 -330.44549 -330.44549 3.7323628e-09 2.9462104e-10 8.4264758e-10 1.005982e-08 -330.44549 0 804510 -330.44549 -330.44549 -2.0642473e-08 -2.964666e-08 -2.0056145e-08 -1.2224616e-08 -330.44549 0 Loop time of 0.899721 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.438434065 -330.445493406 -330.445493406 Force two-norm initial, final = 1.07663 5.05401e-11 Force max component initial, final = 1.00681 3.67163e-11 Final line search alpha, max atom move = 1 3.67163e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75193 | 0.75193 | 0.75193 | 0.0 | 83.57 Neigh | 0.033407 | 0.033407 | 0.033407 | 0.0 | 3.71 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 3.06 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.12 Other | | 0.08555 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 804510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804510 -330.49178 -330.49178 -177.22064 -171.63288 138.54254 -498.57158 -330.49178 0 804600 -330.49496 -330.49496 -3.8404357 2.1568944 0.60421348 -14.282415 -330.49496 0 804700 -330.49499 -330.49499 0.58028058 1.7860214 -1.0744153 1.0292357 -330.49499 0 804800 -330.49499 -330.49499 0.54107016 0.53696337 1.2099301 -0.12368302 -330.49499 0 804900 -330.49499 -330.49499 0.54917558 0.36459491 0.66765861 0.61527323 -330.49499 0 805000 -330.49499 -330.49499 -0.19555811 -0.34197251 -0.61402528 0.36932346 -330.49499 0 805089 -330.49499 -330.49499 -0.0033293494 0.0023949826 0.016961584 -0.029344615 -330.49499 0 Loop time of 0.484264 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.491775544 -330.494987472 -330.494987472 Force two-norm initial, final = 0.702298 4.61063e-05 Force max component initial, final = 0.617508 3.63525e-05 Final line search alpha, max atom move = 1 3.63525e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40107 | 0.40107 | 0.40107 | 0.0 | 82.82 Neigh | 0.021951 | 0.021951 | 0.021951 | 0.0 | 4.53 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 3.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.04569 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805089 -330.51771 -330.51771 -58.150647 -169.84315 173.12578 -177.73457 -330.51771 0 805100 -330.51816 -330.51816 -12.858858 -1.15507 -9.4959948 -27.925509 -330.51816 0 805200 -330.51823 -330.51823 -0.76506165 -1.7730028 0.14537024 -0.66755242 -330.51823 0 805300 -330.51823 -330.51823 -0.32888003 -0.36406854 -0.52342158 -0.099149964 -330.51823 0 805400 -330.51823 -330.51823 -0.71877488 -1.5709224 -1.1166178 0.53121558 -330.51823 0 805500 -330.51823 -330.51823 0.028597028 0.040195981 0.11708822 -0.07149312 -330.51823 0 805600 -330.51823 -330.51823 0.0083445744 0.0012543066 0.031290526 -0.0075111093 -330.51823 0 805609 -330.51823 -330.51823 -0.010692524 -0.0081124211 -0.010284584 -0.013680566 -330.51823 0 Loop time of 0.449207 on 1 procs for 520 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 = -330.517706071 -330.518227512 -330.518227512 Force two-norm initial, final = 0.379882 2.5295e-05 Force max component initial, final = 0.220097 1.69428e-05 Final line search alpha, max atom move = 1 1.69428e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36891 | 0.36891 | 0.36891 | 0.0 | 82.12 Neigh | 0.022188 | 0.022188 | 0.022188 | 0.0 | 4.94 Comm | 0.014089 | 0.014089 | 0.014089 | 0.0 | 3.14 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.11 Other | | 0.04334 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 805609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805609 -330.51816 -330.51816 24.113608 -188.50959 207.76033 53.090091 -330.51816 0 805700 -330.5183 -330.5183 2.6073618 2.5136519 2.3338144 2.9746189 -330.5183 0 805800 -330.5183 -330.5183 0.021369373 -0.00062346421 0.0062936282 0.058437955 -330.5183 0 805900 -330.5183 -330.5183 0.080734955 0.25008233 -0.039475279 0.031597812 -330.5183 0 806000 -330.5183 -330.5183 -0.00039599397 0.0037771699 -0.005675133 0.00070998122 -330.5183 0 806100 -330.5183 -330.5183 -0.0011768635 -0.0011254276 -0.00097473834 -0.0014304244 -330.5183 0 806200 -330.5183 -330.5183 -2.7461726e-06 -2.7590461e-06 -3.4903971e-06 -1.9890747e-06 -330.5183 0 806292 -330.5183 -330.5183 8.0052861e-08 1.1366132e-07 6.8173856e-09 1.1967987e-07 -330.5183 0 Loop time of 0.522028 on 1 procs for 683 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 = -330.518159387 -330.518298654 -330.518298654 Force two-norm initial, final = 0.354966 2.05264e-10 Force max component initial, final = 0.257266 1.48196e-10 Final line search alpha, max atom move = 1 1.48196e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45029 | 0.45029 | 0.45029 | 0.0 | 86.26 Neigh | 0.0054102 | 0.0054102 | 0.0054102 | 0.0 | 1.04 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.0501 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806292 -330.4981 -330.4981 109.98013 -201.14301 245.0551 286.02829 -330.4981 0 806300 -330.49877 -330.49877 10.98055 18.78093 16.068878 -1.9081584 -330.49877 0 806400 -330.49896 -330.49896 -1.0778606 -5.873805 -9.8898254 12.530048 -330.49896 0 806500 -330.49897 -330.49897 -0.51522269 -0.72979526 -0.78192489 -0.033947928 -330.49897 0 806600 -330.49897 -330.49897 0.12776766 0.49865822 0.36169423 -0.47704949 -330.49897 0 806700 -330.49897 -330.49897 0.0058607825 -0.0014377417 0.012558352 0.0064617376 -330.49897 0 806800 -330.49897 -330.49897 0.00022293195 0.00012472669 0.00032842294 0.00021564623 -330.49897 0 806900 -330.49897 -330.49897 -1.2863747e-06 2.2138063e-05 -2.7825191e-05 1.8280038e-06 -330.49897 0 806968 -330.49897 -330.49897 -2.5761916e-07 -3.6197041e-07 -5.4016962e-07 1.2928255e-07 -330.49897 0 Loop time of 0.589639 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.498102825 -330.498966751 -330.498966751 Force two-norm initial, final = 0.540111 1.44483e-09 Force max component initial, final = 0.354191 6.68776e-10 Final line search alpha, max atom move = 1 6.68776e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49264 | 0.49264 | 0.49264 | 0.0 | 83.55 Neigh | 0.020855 | 0.020855 | 0.020855 | 0.0 | 3.54 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 3.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.0571 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 806968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806968 -330.46436 -330.46436 156.83769 -204.84093 252.64007 422.71394 -330.46436 0 807000 -330.46593 -330.46593 1.5394018 54.18694 -20.032724 -29.536011 -330.46593 0 807100 -330.466 -330.466 -1.2735812 -0.35535356 -2.5699276 -0.89546231 -330.466 0 807200 -330.466 -330.466 -1.4155589 -0.46713248 -0.82222817 -2.9573159 -330.466 0 807300 -330.466 -330.466 -1.323466 -2.1604559 -1.3442381 -0.46570393 -330.466 0 807400 -330.466 -330.466 -0.224886 0.049190587 -0.46645391 -0.25739469 -330.466 0 807500 -330.466 -330.466 -0.066929958 0.053405608 -0.18760037 -0.066595109 -330.466 0 807600 -330.466 -330.466 0.014839914 0.038055445 0.019793383 -0.013329087 -330.466 0 807700 -330.466 -330.466 -0.0001128017 -9.7613807e-05 -8.4879205e-05 -0.0001559121 -330.466 0 807800 -330.466 -330.466 -1.196595e-06 -2.0765176e-05 9.9188857e-06 7.2565056e-06 -330.466 0 807900 -330.466 -330.466 -3.3782505e-08 -1.031948e-07 -4.6633718e-07 4.6818447e-07 -330.466 0 808000 -330.466 -330.466 -1.1926927e-08 -1.8699316e-08 6.044906e-09 -2.312637e-08 -330.466 0 808071 -330.466 -330.466 4.3080968e-09 8.1349166e-09 3.2172002e-09 1.5721735e-09 -330.466 0 Loop time of 0.962355 on 1 procs for 1103 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.464360574 -330.466000903 -330.466000903 Force two-norm initial, final = 0.679748 1.11754e-11 Force max component initial, final = 0.523487 1.00787e-11 Final line search alpha, max atom move = 1 1.00787e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80623 | 0.80623 | 0.80623 | 0.0 | 83.78 Neigh | 0.031241 | 0.031241 | 0.031241 | 0.0 | 3.25 Comm | 0.029461 | 0.029461 | 0.029461 | 0.0 | 3.06 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.12 Other | | 0.09402 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 808071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808071 -330.42395 -330.42395 166.96993 -196.59223 232.82369 464.67833 -330.42395 0 808100 -330.42577 -330.42577 20.600314 5.5207308 51.174898 5.1053131 -330.42577 0 808200 -330.42585 -330.42585 0.097107868 0.2059053 -0.77335397 0.85877227 -330.42585 0 808300 -330.42585 -330.42585 0.68890063 0.25460825 0.20113555 1.6109581 -330.42585 0 808400 -330.42585 -330.42585 0.61967771 0.20897511 0.13039605 1.519662 -330.42585 0 808500 -330.42585 -330.42585 -0.023093402 -0.026955576 0.00096217099 -0.043286802 -330.42585 0 808600 -330.42585 -330.42585 0.02496129 -0.015692764 0.044092696 0.046483939 -330.42585 0 808700 -330.42585 -330.42585 -0.0108068 -0.013582818 -0.0096194076 -0.0092181734 -330.42585 0 808800 -330.42585 -330.42585 -0.00037878367 -0.00019592774 -0.00042214828 -0.00051827498 -330.42585 0 808900 -330.42585 -330.42585 -2.2357054e-06 -3.4952417e-06 -4.3731925e-06 1.1613179e-06 -330.42585 0 808979 -330.42585 -330.42585 1.0898653e-06 -1.2809732e-06 -5.9965159e-07 5.1502207e-06 -330.42585 0 Loop time of 0.779373 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423950462 -330.425848041 -330.425848041 Force two-norm initial, final = 0.710383 6.62787e-09 Force max component initial, final = 0.575512 6.3777e-09 Final line search alpha, max atom move = 1 6.3777e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65119 | 0.65119 | 0.65119 | 0.0 | 83.55 Neigh | 0.027401 | 0.027401 | 0.027401 | 0.0 | 3.52 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 3.09 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.12 Other | | 0.07555 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 808979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808979 -330.38248 -330.38248 159.59218 -166.2285 200.07505 444.92999 -330.38248 0 809000 -330.38407 -330.38407 -68.484497 -101.27596 -20.257258 -83.920269 -330.38407 0 809100 -330.38417 -330.38417 0.71120751 0.72774099 0.70002506 0.70585648 -330.38417 0 809200 -330.38417 -330.38417 0.074641446 0.051587894 -0.10636491 0.27870135 -330.38417 0 809300 -330.38417 -330.38417 0.039015467 0.04440481 0.046751354 0.025890238 -330.38417 0 809400 -330.38417 -330.38417 0.011676043 0.19017789 -0.09490114 -0.060248618 -330.38417 0 809500 -330.38417 -330.38417 0.00073052497 -0.00060434081 -0.0020021831 0.0047980988 -330.38417 0 809600 -330.38417 -330.38417 6.7245356e-09 1.271442e-06 -4.4452185e-07 -8.0674655e-07 -330.38417 0 809626 -330.38417 -330.38417 -1.1044992e-06 -9.8618936e-07 -4.5327478e-07 -1.8740335e-06 -330.38417 0 Loop time of 0.537073 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 = -330.382479338 -330.384169049 -330.384169049 Force two-norm initial, final = 0.660202 3.71976e-09 Force max component initial, final = 0.551113 2.32096e-09 Final line search alpha, max atom move = 1 2.32096e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45027 | 0.45027 | 0.45027 | 0.0 | 83.84 Neigh | 0.018273 | 0.018273 | 0.018273 | 0.0 | 3.40 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 3.06 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.12 Other | | 0.05131 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 49 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 : 809626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809626 -330.34442 -330.34442 145.72596 -108.84926 161.73293 384.29421 -330.34442 0 809700 -330.34564 -330.34564 -5.3544089 -3.2590112 -8.1712012 -4.6330142 -330.34564 0 809800 -330.34566 -330.34566 0.50627018 0.55008441 0.48142384 0.4873023 -330.34566 0 809900 -330.34566 -330.34566 0.46422087 0.5599795 0.64562836 0.18705476 -330.34566 0 810000 -330.34566 -330.34566 0.1197387 0.1259915 0.14278659 0.090438017 -330.34566 0 810100 -330.34566 -330.34566 0.002058903 -0.011143829 0.013983227 0.0033373113 -330.34566 0 810200 -330.34566 -330.34566 0.0013242668 0.0083840299 -0.017443859 0.013032629 -330.34566 0 810300 -330.34566 -330.34566 0.00067553737 0.0054822985 -0.00085800364 -0.0025976828 -330.34566 0 810400 -330.34566 -330.34566 -0.00017662922 -0.00018998759 -0.00028603666 -5.3863419e-05 -330.34566 0 810500 -330.34566 -330.34566 -5.9306193e-07 -5.6872222e-06 2.0172185e-06 1.890818e-06 -330.34566 0 810581 -330.34566 -330.34566 -3.4004936e-08 -3.0748534e-08 -2.08562e-08 -5.0410075e-08 -330.34566 0 Loop time of 0.775784 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344417276 -330.34565784 -330.34565784 Force two-norm initial, final = 0.553327 7.97694e-11 Force max component initial, final = 0.476055 6.24408e-11 Final line search alpha, max atom move = 1 6.24408e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 84.78 Neigh | 0.018097 | 0.018097 | 0.018097 | 0.0 | 2.33 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 3.08 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.12 Other | | 0.07493 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810581 -330.3134 -330.3134 126.93251 -37.38657 119.79505 298.38906 -330.3134 0 810600 -330.31411 -330.31411 -4.5068877 -2.4338783 -16.70985 5.6230655 -330.31411 0 810700 -330.31416 -330.31416 2.2065348 -0.66820472 0.73715527 6.5506538 -330.31416 0 810800 -330.31416 -330.31416 0.69508928 1.9778811 1.1300899 -1.0227031 -330.31416 0 810900 -330.31416 -330.31416 -0.40867862 -0.54033257 -0.32003438 -0.36566891 -330.31416 0 811000 -330.31416 -330.31416 0.15484117 0.27609362 0.088681499 0.099748392 -330.31416 0 811100 -330.31416 -330.31416 0.045075004 0.019233503 0.10623971 0.0097517996 -330.31416 0 811200 -330.31416 -330.31416 -0.0080751947 -0.010670668 -0.0088340247 -0.0047208917 -330.31416 0 811300 -330.31416 -330.31416 0.00020529643 0.00024883939 0.00017765282 0.00018939706 -330.31416 0 811400 -330.31416 -330.31416 -5.0819701e-07 -1.3595317e-06 -1.7045343e-06 1.5394749e-06 -330.31416 0 811440 -330.31416 -330.31416 -3.3901816e-09 7.2765055e-10 -8.3294404e-09 -2.5687549e-09 -330.31416 0 Loop time of 0.699737 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313400052 -330.314158028 -330.314158028 Force two-norm initial, final = 0.41709 6.58127e-11 Force max component initial, final = 0.369673 2.25324e-11 Final line search alpha, max atom move = 1 2.25324e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59246 | 0.59246 | 0.59246 | 0.0 | 84.67 Neigh | 0.018081 | 0.018081 | 0.018081 | 0.0 | 2.58 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 3.01 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.12 Other | | 0.06711 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811440 -330.2921 -330.2921 91.129357 12.368652 72.950485 188.06893 -330.2921 0 811500 -330.29242 -330.29242 1.1402784 2.2282233 2.9180095 -1.7253976 -330.29242 0 811600 -330.29243 -330.29243 -1.3020784 -1.0555736 -1.5118299 -1.3388318 -330.29243 0 811700 -330.29243 -330.29243 0.48264165 -0.27035822 0.8777427 0.84054045 -330.29243 0 811800 -330.29243 -330.29243 -0.041368213 -0.017380499 -0.044438919 -0.062285222 -330.29243 0 811900 -330.29243 -330.29243 0.010059391 -0.078919645 0.017361921 0.091735898 -330.29243 0 812000 -330.29243 -330.29243 0.0090682292 0.06766768 0.0060365678 -0.04649956 -330.29243 0 812100 -330.29243 -330.29243 0.033976567 0.020700634 -0.04888783 0.1301169 -330.29243 0 812200 -330.29243 -330.29243 0.00017519864 0.0067786139 0.0018325 -0.008085518 -330.29243 0 812300 -330.29243 -330.29243 0.0017922586 7.7756195e-05 0.00039218191 0.0049068378 -330.29243 0 812324 -330.29243 -330.29243 0.001234296 -0.006482794 -0.0027499283 0.01293561 -330.29243 0 Loop time of 0.744162 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.292102258 -330.292429403 -330.292429403 Force two-norm initial, final = 0.26154 1.85906e-05 Force max component initial, final = 0.233019 1.60273e-05 Final line search alpha, max atom move = 1 1.60273e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63545 | 0.63545 | 0.63545 | 0.0 | 85.39 Neigh | 0.012031 | 0.012031 | 0.012031 | 0.0 | 1.62 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 3.01 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.13 Other | | 0.07314 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812324 -330.28182 -330.28182 30.436192 11.716032 21.959147 57.633397 -330.28182 0 812400 -330.28187 -330.28187 -2.7243725 -2.1336711 -3.4259945 -2.6134519 -330.28187 0 812500 -330.28187 -330.28187 -0.022642903 0.014864934 0.057155622 -0.13994927 -330.28187 0 812600 -330.28187 -330.28187 0.025945934 -0.01138069 0.075534237 0.013684254 -330.28187 0 812608 -330.28187 -330.28187 0.010759499 0.028744447 -0.0087480618 0.012282113 -330.28187 0 Loop time of 0.23297 on 1 procs for 284 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281819274 -330.281871954 -330.281871954 Force two-norm initial, final = 0.0836864 4.91316e-05 Force max component initial, final = 0.0714135 3.56177e-05 Final line search alpha, max atom move = 1 3.56177e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20005 | 0.20005 | 0.20005 | 0.0 | 85.87 Neigh | 0.0028319 | 0.0028319 | 0.0028319 | 0.0 | 1.22 Comm | 0.006839 | 0.006839 | 0.006839 | 0.0 | 2.94 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.12 Other | | 0.0229 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 812608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812608 -330.28284 -330.28284 -43.066432 -20.286922 -29.801827 -79.110547 -330.28284 0 812700 -330.28289 -330.28289 -2.6369225 -3.439015 -1.7605366 -2.7112161 -330.28289 0 812800 -330.28289 -330.28289 -0.88594268 -1.3084743 -0.43548995 -0.91386383 -330.28289 0 812900 -330.28289 -330.28289 -0.52028057 -0.13795513 -0.75283971 -0.67004687 -330.28289 0 813000 -330.28289 -330.28289 0.043468667 0.50173753 -0.22582945 -0.14550208 -330.28289 0 813100 -330.28289 -330.28289 0.23906672 0.2618809 0.38324298 0.072076294 -330.28289 0 813200 -330.28289 -330.28289 0.035887084 0.1337704 -0.057337716 0.031228565 -330.28289 0 813300 -330.28289 -330.28289 0.015860833 0.032190822 0.0066502069 0.0087414696 -330.28289 0 813400 -330.28289 -330.28289 -2.4087894e-06 7.5542038e-07 -2.4511047e-05 1.6529259e-05 -330.28289 0 813500 -330.28289 -330.28289 -1.8287277e-07 -2.1764288e-07 -1.8809051e-07 -1.4288492e-07 -330.28289 0 813561 -330.28289 -330.28289 1.6274998e-08 4.603864e-08 7.5433483e-09 -4.756994e-09 -330.28289 0 Loop time of 0.805725 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282839156 -330.282887379 -330.282887379 Force two-norm initial, final = 0.110761 8.9818e-11 Force max component initial, final = 0.0980283 5.70462e-11 Final line search alpha, max atom move = 1 5.70462e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68923 | 0.68923 | 0.68923 | 0.0 | 85.54 Neigh | 0.010913 | 0.010913 | 0.010913 | 0.0 | 1.35 Comm | 0.024071 | 0.024071 | 0.024071 | 0.0 | 2.99 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.12 Other | | 0.08036 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 813561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813561 -330.29503 -330.29503 -106.08542 -32.564258 -78.884275 -206.80773 -330.29503 0 813600 -330.29534 -330.29534 0.78168341 1.183526 -1.7708419 2.9323661 -330.29534 0 813700 -330.29535 -330.29535 -1.3926325 -0.90524469 -2.443382 -0.82927092 -330.29535 0 813800 -330.29535 -330.29535 -0.091339424 -0.10844649 -0.010350071 -0.15522171 -330.29535 0 813900 -330.29535 -330.29535 0.14269427 0.27090897 0.1061688 0.051005029 -330.29535 0 814000 -330.29535 -330.29535 0.10063433 0.16244128 0.08625692 0.053204783 -330.29535 0 814038 -330.29535 -330.29535 0.04379003 0.023325263 0.092027614 0.016017214 -330.29535 0 Loop time of 0.399703 on 1 procs for 477 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295026162 -330.295348026 -330.295348026 Force two-norm initial, final = 0.285629 0.00015601 Force max component initial, final = 0.256252 0.000114019 Final line search alpha, max atom move = 1 0.000114019 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33273 | 0.33273 | 0.33273 | 0.0 | 83.24 Neigh | 0.01568 | 0.01568 | 0.01568 | 0.0 | 3.92 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 3.10 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.03834 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814038 -330.31755 -330.31755 -146.19036 3.1633992 -123.79963 -317.93486 -330.31755 0 814100 -330.3183 -330.3183 -7.3385055 -27.471917 7.9499189 -2.4935185 -330.3183 0 814200 -330.31832 -330.31832 -0.7669243 -0.45700967 -1.0883294 -0.75543387 -330.31832 0 814300 -330.31832 -330.31832 -0.56696359 -0.16140526 -0.68735004 -0.85213546 -330.31832 0 814400 -330.31832 -330.31832 0.9938062 1.1607219 0.12232562 1.6983711 -330.31832 0 814500 -330.31832 -330.31832 -0.128741 -0.15010519 -0.10394384 -0.13217397 -330.31832 0 814600 -330.31832 -330.31832 0.0020887951 -0.0012871436 0.0044523863 0.0031011427 -330.31832 0 814700 -330.31832 -330.31832 -0.00052142892 -0.0020382006 0.0031947327 -0.0027208188 -330.31832 0 814738 -330.31832 -330.31832 -0.0044594714 -0.0048048677 -0.0037133945 -0.0048601521 -330.31832 0 Loop time of 0.554973 on 1 procs for 700 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 = -330.3175476 -330.318316698 -330.318316698 Force two-norm initial, final = 0.436207 9.64829e-06 Force max component initial, final = 0.393912 6.02181e-06 Final line search alpha, max atom move = 1 6.02181e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46418 | 0.46418 | 0.46418 | 0.0 | 83.64 Neigh | 0.019463 | 0.019463 | 0.019463 | 0.0 | 3.51 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.11 Other | | 0.05351 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814738 -330.34836 -330.34836 -168.69622 66.074429 -163.82612 -408.33696 -330.34836 0 814800 -330.34964 -330.34964 -8.1206624 -4.0065125 -19.794089 -0.56138523 -330.34964 0 814900 -330.34967 -330.34967 1.1589402 0.92347286 0.51736647 2.0359814 -330.34967 0 815000 -330.34967 -330.34967 0.080800674 -0.23840185 -0.29581815 0.77662202 -330.34967 0 815100 -330.34967 -330.34967 0.15057264 0.22237901 0.0040123477 0.22532657 -330.34967 0 815200 -330.34967 -330.34967 0.16212045 0.31379825 0.30189703 -0.12933392 -330.34967 0 815300 -330.34967 -330.34967 0.0011618381 -0.0002440827 0.0043557625 -0.00062616564 -330.34967 0 815400 -330.34967 -330.34967 0.0021983972 0.0034037365 0.0021485759 0.0010428793 -330.34967 0 815500 -330.34967 -330.34967 7.3619722e-05 7.6684181e-05 7.9105346e-05 6.5069637e-05 -330.34967 0 815600 -330.34967 -330.34967 -2.0200861e-07 -1.6989e-07 -2.1753282e-07 -2.18603e-07 -330.34967 0 815655 -330.34967 -330.34967 6.7647377e-09 2.9698474e-09 5.0704834e-09 1.2253882e-08 -330.34967 0 Loop time of 0.739747 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348361901 -330.349672156 -330.349672156 Force two-norm initial, final = 0.568132 1.89162e-11 Force max component initial, final = 0.505858 1.51818e-11 Final line search alpha, max atom move = 1 1.51818e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60617 | 0.60617 | 0.60617 | 0.0 | 81.94 Neigh | 0.040226 | 0.040226 | 0.040226 | 0.0 | 5.44 Comm | 0.023622 | 0.023622 | 0.023622 | 0.0 | 3.19 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.11 Other | | 0.06872 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815655 -330.38448 -330.38448 -184.65907 121.18143 -199.12205 -476.03659 -330.38448 0 815700 -330.3863 -330.3863 7.3371355 10.13201 -1.4897092 13.369105 -330.3863 0 815800 -330.38635 -330.38635 1.4315468 0.39905509 1.6228466 2.2727388 -330.38635 0 815900 -330.38635 -330.38635 0.92567166 0.55249789 0.57287785 1.6516392 -330.38635 0 816000 -330.38635 -330.38635 0.40300564 0.82880835 0.2710145 0.10919407 -330.38635 0 816100 -330.38635 -330.38635 -0.30986093 -0.77864307 0.22000084 -0.37094055 -330.38635 0 816200 -330.38635 -330.38635 0.0015948989 -0.0025199482 -0.0062020513 0.013506696 -330.38635 0 816300 -330.38635 -330.38635 0.0019142361 0.0031099133 0.00083396855 0.0017988264 -330.38635 0 816400 -330.38635 -330.38635 4.9244548e-07 -1.5171951e-05 -1.2382801e-05 2.9032088e-05 -330.38635 0 816500 -330.38635 -330.38635 7.3215483e-09 -2.756154e-08 3.5439844e-08 1.4086341e-08 -330.38635 0 816554 -330.38635 -330.38635 -3.3800028e-09 -6.4175031e-09 -1.0873959e-08 7.1514536e-09 -330.38635 0 Loop time of 0.735622 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 = -330.384484851 -330.386346322 -330.386346322 Force two-norm initial, final = 0.675614 1.82317e-11 Force max component initial, final = 0.589649 1.34682e-11 Final line search alpha, max atom move = 1 1.34682e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61957 | 0.61957 | 0.61957 | 0.0 | 84.22 Neigh | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.73 Comm | 0.022343 | 0.022343 | 0.022343 | 0.0 | 3.04 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.13 Other | | 0.07249 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 816554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816554 -330.42223 -330.42223 -194.50016 155.75657 -229.88262 -509.37443 -330.42223 0 816600 -330.42439 -330.42439 -12.339062 -9.7491461 -26.586753 -0.68128716 -330.42439 0 816700 -330.42446 -330.42446 -0.4829335 6.3718248 -4.838177 -2.9824483 -330.42446 0 816800 -330.42447 -330.42447 -0.41059664 0.23096762 -0.82047226 -0.64228528 -330.42447 0 816900 -330.42447 -330.42447 0.050751746 0.47860298 0.66884492 -0.99519266 -330.42447 0 817000 -330.42447 -330.42447 0.20481519 0.28940526 -0.40116702 0.72620733 -330.42447 0 817100 -330.42447 -330.42447 -0.043976184 -0.13099727 0.025454388 -0.026385672 -330.42447 0 817200 -330.42447 -330.42447 -0.022681002 0.067884397 -0.049538022 -0.086389379 -330.42447 0 817229 -330.42447 -330.42447 0.087239264 0.054933436 0.16314485 0.043639505 -330.42447 0 Loop time of 0.593148 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422234081 -330.424466658 -330.424466658 Force two-norm initial, final = 0.73823 0.000222544 Force max component initial, final = 0.630849 0.000202043 Final line search alpha, max atom move = 1 0.000202043 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47659 | 0.47659 | 0.47659 | 0.0 | 80.35 Neigh | 0.041072 | 0.041072 | 0.041072 | 0.0 | 6.92 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 3.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05541 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817229 -330.45672 -330.45672 -186.4959 175.88248 -253.32226 -482.04791 -330.45672 0 817300 -330.45878 -330.45878 10.730478 -27.816371 0.70038964 59.307414 -330.45878 0 817400 -330.45881 -330.45881 0.96662083 1.3177863 1.0876862 0.49439004 -330.45881 0 817500 -330.45881 -330.45881 0.44719644 -1.4021594 0.84366347 1.9000853 -330.45881 0 817600 -330.45881 -330.45881 -0.34174036 -0.2952632 -0.62475401 -0.10520388 -330.45881 0 817700 -330.45881 -330.45881 -0.0020256434 0.00045525328 -0.0014850651 -0.0050471184 -330.45881 0 817714 -330.45881 -330.45881 0.00011583207 0.00010060888 7.6759125e-05 0.0001701282 -330.45881 0 Loop time of 0.435257 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 = -330.456718144 -330.458814051 -330.458814051 Force two-norm initial, final = 0.726687 4.03261e-07 Force max component initial, final = 0.59691 2.10704e-07 Final line search alpha, max atom move = 1 2.10704e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3514 | 0.3514 | 0.3514 | 0.0 | 80.73 Neigh | 0.027672 | 0.027672 | 0.027672 | 0.0 | 6.36 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 3.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04151 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 817714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817714 -330.48113 -330.48113 -140.19819 193.76952 -257.97679 -356.38731 -330.48113 0 817800 -330.48248 -330.48248 -5.3281751 -7.867148 -0.83193537 -7.2854421 -330.48248 0 817900 -330.48249 -330.48249 0.44046387 0.23184218 -0.074011251 1.1635607 -330.48249 0 818000 -330.48249 -330.48249 -0.47052504 0.085382571 0.10150903 -1.5984667 -330.48249 0 818100 -330.48249 -330.48249 0.13156688 0.064976127 0.3586003 -0.028875803 -330.48249 0 818200 -330.48249 -330.48249 -0.11330102 -0.062788951 -0.18272572 -0.094388377 -330.48249 0 818294 -330.48249 -330.48249 -3.3185117e-05 -1.1594282e-05 -3.2798944e-05 -5.5162124e-05 -330.48249 0 Loop time of 0.474564 on 1 procs for 580 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 = -330.48113423 -330.482494628 -330.482494628 Force two-norm initial, final = 0.607862 1.87139e-07 Force max component initial, final = 0.441241 6.83049e-08 Final line search alpha, max atom move = 1 6.83049e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38717 | 0.38717 | 0.38717 | 0.0 | 81.58 Neigh | 0.027115 | 0.027115 | 0.027115 | 0.0 | 5.71 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 3.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.13 Other | | 0.04441 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818294 -330.48763 -330.48763 -49.219626 209.01858 -237.54826 -119.1292 -330.48763 0 818300 -330.48788 -330.48788 37.821086 51.200817 88.149471 -25.887031 -330.48788 0 818400 -330.48797 -330.48797 -4.1968886 -6.4672743 -4.8076382 -1.3157535 -330.48797 0 818500 -330.48798 -330.48798 -0.17750328 -0.40268538 0.06356256 -0.19338702 -330.48798 0 818600 -330.48798 -330.48798 -0.06149911 0.02249068 -0.13218944 -0.074798573 -330.48798 0 818700 -330.48798 -330.48798 -0.057896619 -0.11578999 -0.034953085 -0.022946776 -330.48798 0 818800 -330.48798 -330.48798 -0.015337954 -0.060664652 0.017739697 -0.0030889065 -330.48798 0 818900 -330.48798 -330.48798 -0.0010163066 -0.000764405 -0.00047102655 -0.0018134881 -330.48798 0 819000 -330.48798 -330.48798 0.0022575788 0.0022766268 0.002268514 0.0022275955 -330.48798 0 819100 -330.48798 -330.48798 -2.2617264e-06 -3.0634096e-06 -1.4265679e-06 -2.2952016e-06 -330.48798 0 819157 -330.48798 -330.48798 -1.1457131e-09 -2.7696836e-08 -1.0467726e-08 3.4727423e-08 -330.48798 0 Loop time of 0.699436 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487632465 -330.487978762 -330.487978762 Force two-norm initial, final = 0.422032 9.25664e-11 Force max component initial, final = 0.294069 4.29921e-11 Final line search alpha, max atom move = 1 4.29921e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58866 | 0.58866 | 0.58866 | 0.0 | 84.16 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.89 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 3.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.13 Other | | 0.06798 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819157 -330.46944 -330.46944 95.258512 239.78961 -198.96471 244.95063 -330.46944 0 819200 -330.47011 -330.47011 10.752167 20.703525 11.982236 -0.42925965 -330.47011 0 819300 -330.47015 -330.47015 -0.79370214 -3.1247413 2.9888314 -2.2451965 -330.47015 0 819400 -330.47015 -330.47015 -1.1674088 -0.065166402 -0.93326099 -2.503799 -330.47015 0 819500 -330.47015 -330.47015 0.40932679 1.1448306 -0.47533947 0.55848928 -330.47015 0 819600 -330.47015 -330.47015 -0.60891991 -1.1747771 -0.91115633 0.25917368 -330.47015 0 819700 -330.47015 -330.47015 -0.37922407 -0.39521805 0.13767127 -0.88012543 -330.47015 0 819800 -330.47015 -330.47015 -0.40436967 -0.019971796 -0.9601417 -0.23299553 -330.47015 0 819900 -330.47015 -330.47015 0.28326771 0.064767229 0.5930629 0.191973 -330.47015 0 820000 -330.47015 -330.47015 -0.38948777 -0.72696495 -0.46715856 0.025660189 -330.47015 0 820100 -330.47015 -330.47015 -0.17264335 -0.19226723 -0.31862722 -0.0070355979 -330.47015 0 820200 -330.47015 -330.47015 -0.19332368 -0.42027132 -0.1715219 0.01182218 -330.47015 0 820300 -330.47015 -330.47015 -0.019287831 -0.03942681 -0.022370648 0.0039339666 -330.47015 0 820400 -330.47015 -330.47015 -0.0014644911 -0.00098511706 -0.00084290051 -0.0025654556 -330.47015 0 820500 -330.47015 -330.47015 -0.0009895748 -6.9971048e-05 -0.00084752225 -0.0020512311 -330.47015 0 820559 -330.47015 -330.47015 0.0017008708 -0.00053682427 0.0021741382 0.0034652984 -330.47015 0 Loop time of 1.16528 on 1 procs for 1402 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469436156 -330.470152483 -330.470152483 Force two-norm initial, final = 0.498918 5.17636e-06 Force max component initial, final = 0.303217 4.2892e-06 Final line search alpha, max atom move = 1 4.2892e-06 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99135 | 0.99135 | 0.99135 | 0.0 | 85.07 Neigh | 0.020548 | 0.020548 | 0.020548 | 0.0 | 1.76 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 3.02 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.13 Other | | 0.1164 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 820559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820559 -330.42118 -330.42118 312.58845 310.7856 -160.92825 787.90798 -330.42118 0 820600 -330.42589 -330.42589 21.938392 17.589444 31.29232 16.933411 -330.42589 0 820700 -330.42604 -330.42604 -3.9285995 -6.3390779 -2.3589474 -3.0877732 -330.42604 0 820800 -330.42604 -330.42604 1.101822 1.5454841 1.1468619 0.61312013 -330.42604 0 820900 -330.42604 -330.42604 0.13606152 0.039729953 0.078478168 0.28997642 -330.42604 0 821000 -330.42604 -330.42604 0.16647021 0.22135253 0.19403223 0.084025864 -330.42604 0 821059 -330.42604 -330.42604 -0.026156814 0.0037198732 -0.047328714 -0.034861601 -330.42604 0 Loop time of 0.452555 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421182685 -330.426041251 -330.426041251 Force two-norm initial, final = 1.102 7.5037e-05 Force max component initial, final = 0.975408 5.8624e-05 Final line search alpha, max atom move = 1 5.8624e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36268 | 0.36268 | 0.36268 | 0.0 | 80.14 Neigh | 0.0306 | 0.0306 | 0.0306 | 0.0 | 6.76 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.25 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.04392 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821059 -330.3478 -330.3478 453.10379 295.11528 -114.83409 1179.0302 -330.3478 0 821100 -330.35711 -330.35711 -30.879345 -8.7504004 -34.460102 -49.427532 -330.35711 0 821200 -330.35751 -330.35751 -19.010658 -27.456546 -9.4594156 -20.116013 -330.35751 0 821300 -330.35751 -330.35751 0.495903 0.84440168 0.34008233 0.30322499 -330.35751 0 821400 -330.35751 -330.35751 0.62701067 1.3506015 -0.092112382 0.62254284 -330.35751 0 821500 -330.35751 -330.35751 -0.10133756 -0.074902108 -0.13282078 -0.09628979 -330.35751 0 821600 -330.35751 -330.35751 -0.060022672 -0.12352898 -0.049614364 -0.0069246767 -330.35751 0 821671 -330.35751 -330.35751 0.0030224283 0.0046191787 0.0032862089 0.0011618973 -330.35751 0 Loop time of 0.52668 on 1 procs for 612 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 = -330.347804988 -330.357514837 -330.357514837 Force two-norm initial, final = 1.56637 1.02516e-05 Force max component initial, final = 1.45994 5.72183e-06 Final line search alpha, max atom move = 1 5.72183e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4179 | 0.4179 | 0.4179 | 0.0 | 79.35 Neigh | 0.042105 | 0.042105 | 0.042105 | 0.0 | 7.99 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 3.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.04871 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 99 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821671 -330.25921 -330.25921 507.63414 221.61974 -68.574253 1369.8569 -330.25921 0 821700 -330.27104 -330.27104 14.644256 17.468626 -9.9827289 36.446872 -330.27104 0 821800 -330.27177 -330.27177 1.310173 4.4361654 -1.1407495 0.6351031 -330.27177 0 821900 -330.27178 -330.27178 0.256374 4.3457005 -3.8470205 0.27044205 -330.27178 0 822000 -330.27178 -330.27178 1.1287724 1.1207073 0.13337753 2.1322325 -330.27178 0 822100 -330.27178 -330.27178 0.026988476 0.037378421 0.021810198 0.021776811 -330.27178 0 822200 -330.27178 -330.27178 0.006747982 0.0046803544 0.0097731579 0.0057904339 -330.27178 0 822300 -330.27178 -330.27178 0.0029333219 -1.9687229e-06 0.004633422 0.0041685126 -330.27178 0 822400 -330.27178 -330.27178 2.4443421e-05 0.00012203692 -0.00036407708 0.00031537043 -330.27178 0 822500 -330.27178 -330.27178 1.0030732e-07 2.4215221e-07 3.5163524e-07 -2.9286548e-07 -330.27178 0 822600 -330.27178 -330.27178 2.8125549e-09 7.7930254e-09 -3.876458e-10 1.0322852e-09 -330.27178 0 822603 -330.27178 -330.27178 4.7282874e-08 5.90648e-08 5.4233482e-08 2.855034e-08 -330.27178 0 Loop time of 0.773419 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.259212639 -330.271777757 -330.271777757 Force two-norm initial, final = 1.78607 1.05647e-10 Force max component initial, final = 1.69676 7.31978e-11 Final line search alpha, max atom move = 1 7.31978e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63951 | 0.63951 | 0.63951 | 0.0 | 82.69 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 4.38 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 3.14 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.13 Other | | 0.07462 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822603 -330.16335 -330.16335 524.48469 148.72514 -25.663804 1450.3927 -330.16335 0 822700 -330.17695 -330.17695 -8.0430658 1.5965488 -24.579869 -1.1458768 -330.17695 0 822800 -330.17699 -330.17699 -0.15202175 -0.93328611 0.15722793 0.31999292 -330.17699 0 822900 -330.17699 -330.17699 -0.16595425 -0.42942392 0.17299134 -0.24143018 -330.17699 0 823000 -330.17699 -330.17699 -1.5548028 -0.79663435 -1.2220297 -2.6457443 -330.17699 0 823100 -330.17699 -330.17699 0.055745829 0.097315119 0.080990911 -0.011068544 -330.17699 0 823200 -330.17699 -330.17699 -0.017096077 -0.013758224 -0.021889324 -0.015640683 -330.17699 0 823300 -330.17699 -330.17699 3.7243853e-06 1.9190165e-05 -1.1206938e-05 3.1899291e-06 -330.17699 0 823400 -330.17699 -330.17699 2.5999425e-08 2.260575e-08 3.419747e-08 2.1195056e-08 -330.17699 0 823422 -330.17699 -330.17699 2.7741653e-08 8.10096e-09 3.3727442e-08 4.1396558e-08 -330.17699 0 Loop time of 0.684603 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163351805 -330.176988451 -330.176988451 Force two-norm initial, final = 1.87583 6.73066e-11 Force max component initial, final = 1.79713 5.12775e-11 Final line search alpha, max atom move = 1 5.12775e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56641 | 0.56641 | 0.56641 | 0.0 | 82.74 Neigh | 0.029849 | 0.029849 | 0.029849 | 0.0 | 4.36 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 3.13 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.13 Other | | 0.06586 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823422 -330.0671 -330.0671 523.53032 94.016154 9.9831192 1466.5917 -330.0671 0 823500 -330.08031 -330.08031 -25.733918 -16.940193 -59.03386 -1.2277003 -330.08031 0 823600 -330.08046 -330.08046 -5.1633961 -8.5885288 -11.761135 4.8594751 -330.08046 0 823700 -330.08047 -330.08047 -1.2182103 -3.3157894 -0.34725326 0.0084116341 -330.08047 0 823800 -330.08047 -330.08047 -0.24769156 -0.078522368 -0.28889072 -0.37566158 -330.08047 0 823900 -330.08047 -330.08047 -0.81434934 -1.0612971 0.46089101 -1.842642 -330.08047 0 824000 -330.08047 -330.08047 -0.21290708 -0.098363163 -0.0041655276 -0.53619254 -330.08047 0 824100 -330.08047 -330.08047 -0.12694095 -0.25316886 0.25338131 -0.38103531 -330.08047 0 824200 -330.08047 -330.08047 0.1222757 0.12219826 0.095497541 0.1491313 -330.08047 0 824300 -330.08047 -330.08047 0.043503967 0.11008115 -0.074635454 0.095066201 -330.08047 0 824400 -330.08047 -330.08047 0.023492584 0.018521212 0.024974454 0.026982085 -330.08047 0 824500 -330.08047 -330.08047 -0.02140225 -0.056296586 0.018876715 -0.026786878 -330.08047 0 824558 -330.08047 -330.08047 -0.0034766374 -0.0016831307 -0.0044741957 -0.0042725858 -330.08047 0 Loop time of 0.910119 on 1 procs for 1136 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067104257 -330.080471179 -330.080471179 Force two-norm initial, final = 1.88992 9.43166e-06 Force max component initial, final = 1.81786 5.54801e-06 Final line search alpha, max atom move = 1 5.54801e-06 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73498 | 0.73498 | 0.73498 | 0.0 | 80.76 Neigh | 0.061536 | 0.061536 | 0.061536 | 0.0 | 6.76 Comm | 0.029181 | 0.029181 | 0.029181 | 0.0 | 3.21 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.12 Other | | 0.08316 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 157 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824558 -329.97571 -329.97571 500.34847 50.577806 31.309493 1419.1581 -329.97571 0 824600 -329.9875 -329.9875 10.609318 -55.121721 42.855514 44.094159 -329.9875 0 824700 -329.98782 -329.98782 2.0300227 4.4719503 6.6742025 -5.0560848 -329.98782 0 824800 -329.98783 -329.98783 1.7904655 1.7820429 3.0916919 0.49766166 -329.98783 0 824900 -329.98783 -329.98783 0.58426977 -0.11065906 1.501611 0.3618574 -329.98783 0 825000 -329.98783 -329.98783 0.29567556 0.40202271 0.014605072 0.47039889 -329.98783 0 825100 -329.98783 -329.98783 0.27164235 0.5899686 0.24398531 -0.019026853 -329.98783 0 825200 -329.98783 -329.98783 0.062442782 -0.058968315 0.24671817 -0.00042151021 -329.98783 0 825300 -329.98783 -329.98783 -0.0018984241 -0.010822329 0.038910381 -0.033783325 -329.98783 0 825400 -329.98783 -329.98783 0.00034090776 0.001105065 -8.3868072e-05 1.5263818e-06 -329.98783 0 825431 -329.98783 -329.98783 -1.1514512e-05 8.1020565e-06 -2.0706243e-05 -2.1939351e-05 -329.98783 0 Loop time of 0.718788 on 1 procs for 873 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975708254 -329.987833389 -329.987833389 Force two-norm initial, final = 1.82552 5.87095e-08 Force max component initial, final = 1.75974 2.7199e-08 Final line search alpha, max atom move = 1 2.7199e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58262 | 0.58262 | 0.58262 | 0.0 | 81.06 Neigh | 0.044369 | 0.044369 | 0.044369 | 0.0 | 6.17 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 3.24 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.06746 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825431 -329.89246 -329.89246 458.32668 15.442545 41.748915 1317.7886 -329.89246 0 825500 -329.90265 -329.90265 -7.9187189 8.5153841 -31.858775 -0.41276577 -329.90265 0 825600 -329.90273 -329.90273 -0.26663333 -0.72969022 -1.2169937 1.1467839 -329.90273 0 825700 -329.90273 -329.90273 0.051558515 0.22653722 -0.80700976 0.73514808 -329.90273 0 825800 -329.90273 -329.90273 -0.0099942633 0.060967625 -0.024714863 -0.066235551 -329.90273 0 825900 -329.90273 -329.90273 0.13460584 0.10033845 0.11217426 0.1913048 -329.90273 0 825973 -329.90273 -329.90273 0.001371207 0.00058152989 0.0013699285 0.0021621627 -329.90273 0 Loop time of 0.475249 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 = -329.89246023 -329.902729373 -329.902729373 Force two-norm initial, final = 1.6936 3.97651e-06 Force max component initial, final = 1.63467 2.68165e-06 Final line search alpha, max atom move = 1 2.68165e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3817 | 0.3817 | 0.3817 | 0.0 | 80.32 Neigh | 0.031556 | 0.031556 | 0.031556 | 0.0 | 6.64 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 3.26 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04583 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825973 -329.89241 -329.89241 52.978362 20.015974 -21.989611 160.90872 -329.89241 0 826000 -329.89256 -329.89256 -0.49677864 -0.23633186 -1.2660527 0.01204862 -329.89256 0 826100 -329.89256 -329.89256 -0.087658815 0.068740915 -0.048794015 -0.28292334 -329.89256 0 826200 -329.89256 -329.89256 0.069133269 0.085908724 0.05563987 0.065851213 -329.89256 0 826298 -329.89256 -329.89256 0.018371813 0.032208909 0.02502006 -0.0021135299 -329.89256 0 Loop time of 0.273632 on 1 procs for 325 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 = -329.892413907 -329.892564587 -329.892564587 Force two-norm initial, final = 0.209041 5.32975e-05 Force max component initial, final = 0.199674 3.997e-05 Final line search alpha, max atom move = 1 3.997e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23141 | 0.23141 | 0.23141 | 0.0 | 84.57 Neigh | 0.0065494 | 0.0065494 | 0.0065494 | 0.0 | 2.39 Comm | 0.0083492 | 0.0083492 | 0.0083492 | 0.0 | 3.05 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.12 Other | | 0.02694 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 826298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826298 -329.80853 -329.80853 404.95373 -14.964875 38.519968 1191.3061 -329.80853 0 826300 -329.80938 -329.80938 -8.332822 33.211781 47.474884 -105.68513 -329.80938 0 826400 -329.81661 -329.81661 13.240787 3.5835116 13.92826 22.21059 -329.81661 0 826500 -329.81668 -329.81668 2.1762546 4.7170521 2.7820526 -0.97034082 -329.81668 0 826600 -329.81668 -329.81668 1.2670688 0.19979857 0.5078569 3.0935508 -329.81668 0 826700 -329.81668 -329.81668 -0.74663866 -0.78941093 -0.76868308 -0.68182197 -329.81668 0 826800 -329.81668 -329.81668 -0.025032759 0.043119845 -0.086048979 -0.032169143 -329.81668 0 826900 -329.81668 -329.81668 0.0052329263 -0.0075131393 0.029069931 -0.0058580133 -329.81668 0 827000 -329.81668 -329.81668 0.0051466691 0.0012788253 0.0082318858 0.0059292963 -329.81668 0 827100 -329.81668 -329.81668 3.1563147e-05 0.0018754775 4.4105581e-05 -0.0018248936 -329.81668 0 827200 -329.81668 -329.81668 -5.6848274e-05 -6.4507332e-05 -5.7689735e-05 -4.8347755e-05 -329.81668 0 827300 -329.81668 -329.81668 -7.35358e-08 3.6563449e-07 -5.9948479e-07 1.3242904e-08 -329.81668 0 827400 -329.81668 -329.81668 3.7963533e-09 2.8083536e-09 5.0398733e-09 3.540833e-09 -329.81668 0 Loop time of 0.882735 on 1 procs for 1102 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808527454 -329.816682227 -329.816682227 Force two-norm initial, final = 1.53028 1.06276e-11 Force max component initial, final = 1.47837 6.25615e-12 Final line search alpha, max atom move = 1 6.25615e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73807 | 0.73807 | 0.73807 | 0.0 | 83.61 Neigh | 0.032721 | 0.032721 | 0.032721 | 0.0 | 3.71 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 3.09 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.12 Other | | 0.08339 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 827400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827400 -329.7445 -329.7445 339.75712 -46.399701 34.135205 1031.5359 -329.7445 0 827500 -329.75051 -329.75051 14.199544 22.041909 1.8155171 18.741207 -329.75051 0 827600 -329.75052 -329.75052 -1.2013915 -2.0137326 -2.2781742 0.68773225 -329.75052 0 827700 -329.75052 -329.75052 -1.0856482 0.036118534 -2.0782484 -1.2148146 -329.75052 0 827800 -329.75052 -329.75052 -0.28847537 -0.5166419 -0.19097125 -0.15781296 -329.75052 0 827900 -329.75052 -329.75052 -0.39994434 -0.67397536 -0.1848011 -0.34105657 -329.75052 0 828000 -329.75052 -329.75052 -0.00090849956 0.011114903 -0.016397825 0.0025574235 -329.75052 0 828050 -329.75052 -329.75052 -0.012157115 -5.6862399e-05 -0.063120197 0.026705713 -329.75052 0 Loop time of 0.577368 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744497543 -329.750516837 -329.750516837 Force two-norm initial, final = 1.32595 8.58589e-05 Force max component initial, final = 1.28053 7.83746e-05 Final line search alpha, max atom move = 1 7.83746e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47273 | 0.47273 | 0.47273 | 0.0 | 81.88 Neigh | 0.029612 | 0.029612 | 0.029612 | 0.0 | 5.13 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 3.16 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.05597 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 828050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828050 -329.6899 -329.6899 280.92676 -57.955103 33.290544 867.44485 -329.6899 0 828100 -329.69397 -329.69397 13.478611 26.863392 28.089863 -14.517421 -329.69397 0 828200 -329.69408 -329.69408 4.5608854 8.3149777 4.0484309 1.3192476 -329.69408 0 828300 -329.69409 -329.69409 0.24851671 0.19452742 0.54612147 0.0049012481 -329.69409 0 828400 -329.69409 -329.69409 0.30525581 -0.11263953 0.39696463 0.63144233 -329.69409 0 828500 -329.69409 -329.69409 0.008906384 0.0092556516 0.019893483 -0.0024299831 -329.69409 0 828600 -329.69409 -329.69409 0.0041516674 0.0034029624 0.004171454 0.0048805857 -329.69409 0 828700 -329.69409 -329.69409 4.2391741e-06 -5.9766015e-06 -1.8185974e-05 3.6880098e-05 -329.69409 0 828766 -329.69409 -329.69409 2.3468663e-07 -4.5840848e-06 -4.0367469e-05 4.5655614e-05 -329.69409 0 Loop time of 0.612618 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.689895546 -329.694086969 -329.694086969 Force two-norm initial, final = 1.11617 7.63681e-08 Force max component initial, final = 1.07713 5.66864e-08 Final line search alpha, max atom move = 1 5.66864e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49193 | 0.49193 | 0.49193 | 0.0 | 80.30 Neigh | 0.043566 | 0.043566 | 0.043566 | 0.0 | 7.11 Comm | 0.01993 | 0.01993 | 0.01993 | 0.0 | 3.25 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05635 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828766 -329.64485 -329.64485 219.7613 -56.988985 26.991046 689.28184 -329.64485 0 828800 -329.64747 -329.64747 -4.1511282 3.5419202 -3.7315524 -12.263752 -329.64747 0 828900 -329.64756 -329.64756 -2.0166135 1.3428169 -0.76768359 -6.6249737 -329.64756 0 829000 -329.64756 -329.64756 0.9168744 1.1752589 1.5916817 -0.016317396 -329.64756 0 829100 -329.64756 -329.64756 0.27610128 0.59886636 0.14837755 0.081059932 -329.64756 0 829200 -329.64756 -329.64756 0.053803554 0.22385625 0.14905998 -0.21150556 -329.64756 0 829300 -329.64756 -329.64756 0.061161321 0.092201238 0.061654604 0.029628122 -329.64756 0 829400 -329.64756 -329.64756 0.032703067 0.038629275 0.031969701 0.027510227 -329.64756 0 829500 -329.64756 -329.64756 0.00016906059 -0.00034454305 -0.0011205607 0.0019722856 -329.64756 0 829600 -329.64756 -329.64756 0.0012409877 6.3922569e-05 0.0010851385 0.0025739019 -329.64756 0 829700 -329.64756 -329.64756 -4.5208426e-05 0.0011026827 -4.4338819e-06 -0.0012338741 -329.64756 0 829800 -329.64756 -329.64756 -0.00021067574 -0.00024917222 -0.00026251032 -0.00012034468 -329.64756 0 829900 -329.64756 -329.64756 -5.7583155e-08 4.2801375e-06 -2.0583175e-06 -2.3945695e-06 -329.64756 0 829988 -329.64756 -329.64756 2.460826e-08 3.6460269e-08 2.0569981e-08 1.679453e-08 -329.64756 0 Loop time of 1.01798 on 1 procs for 1222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644852902 -329.64756047 -329.64756047 Force two-norm initial, final = 0.88805 5.70429e-11 Force max component initial, final = 0.856097 4.52977e-11 Final line search alpha, max atom move = 1 4.52977e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8601 | 0.8601 | 0.8601 | 0.0 | 84.49 Neigh | 0.026283 | 0.026283 | 0.026283 | 0.0 | 2.58 Comm | 0.030713 | 0.030713 | 0.030713 | 0.0 | 3.02 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.12 Other | | 0.0994 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 829988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829988 -329.60975 -329.60975 168.83446 -35.616443 21.06465 521.05517 -329.60975 0 830000 -329.61114 -329.61114 -10.181415 -13.918592 -4.2437843 -12.38187 -329.61114 0 830100 -329.61131 -329.61131 0.96291108 1.735178 -1.2026015 2.3561567 -329.61131 0 830200 -329.61131 -329.61131 -0.49433609 0.38878601 -0.94570345 -0.92609082 -329.61131 0 830300 -329.61131 -329.61131 -0.14845789 -0.068805315 -0.10145089 -0.27511747 -329.61131 0 830400 -329.61131 -329.61131 -0.014388951 -0.045165896 -0.015264601 0.017263643 -329.61131 0 830500 -329.61131 -329.61131 -0.00090298663 -0.00091248855 -0.00074279284 -0.0010536785 -329.61131 0 830600 -329.61131 -329.61131 -0.0012904028 -0.00024359093 -0.001696439 -0.0019311784 -329.61131 0 830700 -329.61131 -329.61131 -9.9742547e-09 1.0351733e-06 1.0692302e-06 -2.1343262e-06 -329.61131 0 830800 -329.61131 -329.61131 -4.0475059e-09 5.4487064e-08 -4.0173841e-08 -2.6455741e-08 -329.61131 0 830878 -329.61131 -329.61131 4.4622811e-08 9.6645047e-08 -1.7631494e-08 5.4854878e-08 -329.61131 0 Loop time of 0.733963 on 1 procs for 890 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 = -329.609751135 -329.611314388 -329.611314388 Force two-norm initial, final = 0.670756 1.40242e-10 Force max component initial, final = 0.647284 1.20084e-10 Final line search alpha, max atom move = 1 1.20084e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61719 | 0.61719 | 0.61719 | 0.0 | 84.09 Neigh | 0.020962 | 0.020962 | 0.020962 | 0.0 | 2.86 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 3.13 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.13 Other | | 0.07171 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830878 -329.58529 -329.58529 121.99031 -3.8471105 13.842529 355.97551 -329.58529 0 830900 -329.58599 -329.58599 2.5752813 5.9827026 6.5060291 -4.7628878 -329.58599 0 831000 -329.58604 -329.58604 -0.30552917 -0.059955367 -0.31755713 -0.539075 -329.58604 0 831100 -329.58604 -329.58604 0.4353623 0.2774222 0.33370842 0.69495626 -329.58604 0 831200 -329.58604 -329.58604 0.19038005 0.48801345 -0.024569252 0.10769594 -329.58604 0 831300 -329.58604 -329.58604 0.016196106 0.013547774 0.023428944 0.011611601 -329.58604 0 831400 -329.58604 -329.58604 0.00010218337 0.00034378111 0.00020234972 -0.00023958072 -329.58604 0 831500 -329.58604 -329.58604 2.1027032e-05 2.5202091e-05 3.1243321e-05 6.6356841e-06 -329.58604 0 831513 -329.58604 -329.58604 -5.7575719e-05 -5.260228e-06 -8.9113532e-05 -7.8353398e-05 -329.58604 0 Loop time of 0.550219 on 1 procs for 635 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 = -329.585294878 -329.586038125 -329.586038125 Force two-norm initial, final = 0.457418 1.48377e-07 Force max component initial, final = 0.442281 1.1073e-07 Final line search alpha, max atom move = 1 1.1073e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46019 | 0.46019 | 0.46019 | 0.0 | 83.64 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 3.27 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.18 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.12 Other | | 0.05376 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 831513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831513 -329.57236 -329.57236 70.606092 14.715592 6.8824128 190.22027 -329.57236 0 831600 -329.57258 -329.57258 -0.2155562 -0.063263526 0.23368541 -0.81709047 -329.57258 0 831700 -329.57258 -329.57258 -0.38461432 -0.10860241 -0.59953771 -0.44570282 -329.57258 0 831800 -329.57258 -329.57258 -0.025719246 -0.01801977 -0.027321019 -0.031816951 -329.57258 0 831900 -329.57258 -329.57258 0.0051888039 -5.9096063e-06 0.0090031072 0.0065692142 -329.57258 0 832000 -329.57258 -329.57258 0.001424786 0.0029314845 -0.0021909631 0.0035338365 -329.57258 0 832100 -329.57258 -329.57258 0.012031044 0.01793057 -0.0011698837 0.019332446 -329.57258 0 832200 -329.57258 -329.57258 0.0039680238 0.0051584003 0.00066937747 0.0060762936 -329.57258 0 832253 -329.57258 -329.57258 0.0039352421 -0.0017910644 0.0019499092 0.011646882 -329.57258 0 Loop time of 0.592498 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 = -329.57235725 -329.572579667 -329.572579667 Force two-norm initial, final = 0.245429 1.48991e-05 Force max component initial, final = 0.236365 1.44723e-05 Final line search alpha, max atom move = 1 1.44723e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50419 | 0.50419 | 0.50419 | 0.0 | 85.09 Neigh | 0.011116 | 0.011116 | 0.011116 | 0.0 | 1.88 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 3.06 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.13 Other | | 0.05817 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832253 -329.57148 -329.57148 5.8952247 2.8258007 -0.49416519 15.354038 -329.57148 0 832300 -329.5715 -329.5715 1.404689 -1.0660688 4.9795782 0.30055758 -329.5715 0 832400 -329.5715 -329.5715 1.0122937 -0.43549563 1.7532986 1.7190782 -329.5715 0 832500 -329.5715 -329.5715 0.30707372 0.59063158 -0.0010292323 0.33161883 -329.5715 0 832600 -329.5715 -329.5715 0.017869117 0.015246821 0.018756403 0.019604128 -329.5715 0 832700 -329.5715 -329.5715 -0.00063023318 0.0022593375 -0.0026275499 -0.0015224872 -329.5715 0 832800 -329.5715 -329.5715 -0.00029520318 -0.00062187727 -0.00069756368 0.00043383141 -329.5715 0 832900 -329.5715 -329.5715 -5.369097e-05 -4.3155985e-05 -3.9620287e-05 -7.8296637e-05 -329.5715 0 833000 -329.5715 -329.5715 1.0044093e-06 1.125776e-06 9.2328662e-07 9.6416537e-07 -329.5715 0 833019 -329.5715 -329.5715 1.3208984e-08 4.8695569e-07 4.3183656e-07 -8.791653e-07 -329.5715 0 Loop time of 0.636444 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571483831 -329.571499766 -329.571499766 Force two-norm initial, final = 0.0259495 1.38871e-09 Force max component initial, final = 0.0190799 1.09251e-09 Final line search alpha, max atom move = 1 1.09251e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54749 | 0.54749 | 0.54749 | 0.0 | 86.02 Neigh | 0.0051458 | 0.0051458 | 0.0051458 | 0.0 | 0.81 Comm | 0.01898 | 0.01898 | 0.01898 | 0.0 | 2.98 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.13 Other | | 0.06386 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 833019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833019 -329.58269 -329.58269 -59.626336 -13.845371 -8.3093731 -156.72426 -329.58269 0 833100 -329.58285 -329.58285 1.0133415 0.16504216 0.77062338 2.104359 -329.58285 0 833200 -329.58285 -329.58285 0.11349391 0.18397438 0.064436618 0.092070751 -329.58285 0 833300 -329.58285 -329.58285 0.054352997 0.12676318 -0.0053017558 0.041597569 -329.58285 0 833400 -329.58285 -329.58285 -0.0062454613 -0.012562307 -0.0041722131 -0.0020018633 -329.58285 0 833500 -329.58285 -329.58285 -0.00023349614 1.2456228e-05 -0.00061877725 -9.4167405e-05 -329.58285 0 833600 -329.58285 -329.58285 -0.00014418519 -0.00053955888 1.3444371e-05 9.3558937e-05 -329.58285 0 833619 -329.58285 -329.58285 0.00058227161 0.00024513196 0.0008712534 0.00063042945 -329.58285 0 Loop time of 0.511637 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.58269445 -329.582854696 -329.582854696 Force two-norm initial, final = 0.202642 1.38219e-06 Force max component initial, final = 0.194757 1.08262e-06 Final line search alpha, max atom move = 1 1.08262e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43335 | 0.43335 | 0.43335 | 0.0 | 84.70 Neigh | 0.010974 | 0.010974 | 0.010974 | 0.0 | 2.14 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 3.05 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.05093 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833619 -329.60557 -329.60557 -111.18811 -3.1805531 -16.203768 -314.18 -329.60557 0 833700 -329.60619 -329.60619 1.8638739 2.5671315 1.7468997 1.2775906 -329.60619 0 833800 -329.60619 -329.60619 -0.47044615 -0.11739253 -1.1275132 -0.16643276 -329.60619 0 833900 -329.60619 -329.60619 -0.03383223 -0.017900935 -0.074023196 -0.0095725584 -329.60619 0 834000 -329.60619 -329.60619 -0.10140241 -0.16290807 -0.22576134 0.084462178 -329.60619 0 834100 -329.60619 -329.60619 -0.0015555258 0.0057630951 -0.0039485327 -0.0064811397 -329.60619 0 834200 -329.60619 -329.60619 -0.00072832048 -0.00040172811 -0.0007112058 -0.0010720275 -329.60619 0 834300 -329.60619 -329.60619 0.00027486303 0.0003596914 -0.0004241248 0.00088902248 -329.60619 0 834399 -329.60619 -329.60619 -2.6571339e-06 -2.5602892e-06 -2.4819726e-06 -2.9291399e-06 -329.60619 0 Loop time of 0.623646 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 = -329.605574169 -329.606191995 -329.606191995 Force two-norm initial, final = 0.403991 5.76409e-09 Force max component initial, final = 0.390401 3.63979e-09 Final line search alpha, max atom move = 1 3.63979e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52512 | 0.52512 | 0.52512 | 0.0 | 84.20 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 3.12 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 3.04 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.12 Other | | 0.05924 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 834399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834399 -329.63938 -329.63938 -152.35931 26.234006 -23.133501 -460.17844 -329.63938 0 834400 -329.63947 -329.63947 125.96724 201.73391 173.50977 2.6580329 -329.63947 0 834500 -329.64073 -329.64073 -1.1385083 -1.8037218 -0.16849941 -1.4433036 -329.64073 0 834600 -329.64073 -329.64073 0.62234758 0.047209093 0.40849755 1.4113361 -329.64073 0 834700 -329.64073 -329.64073 0.5394933 1.1581261 0.53145106 -0.071097274 -329.64073 0 834800 -329.64073 -329.64073 1.2249695 2.8540794 1.5204367 -0.69960764 -329.64073 0 834900 -329.64073 -329.64073 -0.047221795 -0.036052028 -0.069927897 -0.03568546 -329.64073 0 834907 -329.64073 -329.64073 -0.067086316 -0.057279281 -0.090557809 -0.053421857 -329.64073 0 Loop time of 0.439965 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.639382143 -329.640731319 -329.640731319 Force two-norm initial, final = 0.592411 0.000149303 Force max component initial, final = 0.57176 0.000112502 Final line search alpha, max atom move = 1 0.000112502 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35903 | 0.35903 | 0.35903 | 0.0 | 81.60 Neigh | 0.025434 | 0.025434 | 0.025434 | 0.0 | 5.78 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 3.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.04094 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 834907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834907 -329.6835 -329.6835 -194.17075 48.331313 -28.207645 -602.63592 -329.6835 0 835000 -329.68583 -329.68583 6.4791592 -2.3318622 27.742678 -5.973338 -329.68583 0 835100 -329.68587 -329.68587 0.025878553 0.033392105 0.041879404 0.00236415 -329.68587 0 835200 -329.68587 -329.68587 -0.019197153 0.098734756 -0.087521721 -0.068804494 -329.68587 0 835300 -329.68587 -329.68587 -0.051754367 -0.097634672 -0.081554398 0.02392597 -329.68587 0 835400 -329.68587 -329.68587 0.00049277139 -0.000248624 0.00047325987 0.0012536783 -329.68587 0 835500 -329.68587 -329.68587 2.5494863e-05 2.351534e-05 3.3331497e-05 1.9637752e-05 -329.68587 0 835530 -329.68587 -329.68587 1.3736553e-05 -2.681833e-05 2.2514884e-05 4.5513105e-05 -329.68587 0 Loop time of 0.532811 on 1 procs for 623 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 = -329.683503269 -329.685866436 -329.685866436 Force two-norm initial, final = 0.77661 7.2043e-08 Force max component initial, final = 0.74865 5.6544e-08 Final line search alpha, max atom move = 1 5.6544e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4356 | 0.4356 | 0.4356 | 0.0 | 81.76 Neigh | 0.029748 | 0.029748 | 0.029748 | 0.0 | 5.58 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 3.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.04999 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835530 -329.73776 -329.73776 -241.73046 52.347395 -30.781681 -746.75711 -329.73776 0 835600 -329.74142 -329.74142 3.4193471 6.1347343 4.7091478 -0.58584073 -329.74142 0 835700 -329.74146 -329.74146 1.9529273 -2.4970019 6.5060635 1.8497202 -329.74146 0 835800 -329.74146 -329.74146 0.14569401 0.1672386 0.14615461 0.12368883 -329.74146 0 835900 -329.74146 -329.74146 -0.00087435282 -0.002487184 0.00031067056 -0.00044654501 -329.74146 0 836000 -329.74146 -329.74146 0.0070156366 0.0035507465 0.01072728 0.0067688836 -329.74146 0 836100 -329.74146 -329.74146 -2.3770621e-05 0.00011744456 -1.6311329e-05 -0.0001724451 -329.74146 0 836200 -329.74146 -329.74146 -9.9122094e-06 -7.6301067e-05 -6.4793962e-05 0.0001113584 -329.74146 0 836300 -329.74146 -329.74146 5.3269712e-07 -9.9043598e-07 2.1309363e-06 4.5759105e-07 -329.74146 0 836400 -329.74146 -329.74146 -1.7905569e-08 1.3703231e-08 -5.3584678e-08 -1.3835259e-08 -329.74146 0 836415 -329.74146 -329.74146 1.1009285e-08 3.8987439e-08 8.0687556e-09 -1.4028339e-08 -329.74146 0 Loop time of 0.745317 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737763541 -329.741461004 -329.741461004 Force two-norm initial, final = 0.961016 5.69523e-11 Force max component initial, final = 0.927515 4.84072e-11 Final line search alpha, max atom move = 1 4.84072e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 84.10 Neigh | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.14 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 3.02 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.12 Other | | 0.07146 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 55 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 : 836415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836415 -329.80244 -329.80244 -296.81781 36.745289 -34.888165 -892.31055 -329.80244 0 836500 -329.80773 -329.80773 15.683397 -12.689312 29.067672 30.671832 -329.80773 0 836600 -329.80778 -329.80778 -0.13011405 -0.18853217 -0.079643837 -0.12216615 -329.80778 0 836700 -329.80778 -329.80778 -0.042921002 0.12181018 0.073796308 -0.3243695 -329.80778 0 836793 -329.80778 -329.80778 0.0054750942 0.039579114 0.012616768 -0.035770599 -329.80778 0 Loop time of 0.349767 on 1 procs for 378 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 = -329.802438574 -329.807780322 -329.807780322 Force two-norm initial, final = 1.14585 7.84058e-05 Force max component initial, final = 1.10804 4.9127e-05 Final line search alpha, max atom move = 1 4.9127e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27148 | 0.27148 | 0.27148 | 0.0 | 77.62 Neigh | 0.034726 | 0.034726 | 0.034726 | 0.0 | 9.93 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 3.30 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.11 Other | | 0.03158 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836793 -329.87803 -329.87803 -348.86514 11.256714 -35.572667 -1022.2795 -329.87803 0 836800 -329.88361 -329.88361 -34.705429 -78.144352 5.5254321 -31.497367 -329.88361 0 836900 -329.88525 -329.88525 9.6585358 5.8166767 16.684069 6.4748618 -329.88525 0 837000 -329.88526 -329.88526 1.6632842 -0.24236784 3.8531804 1.3790399 -329.88526 0 837100 -329.88527 -329.88527 -0.17648549 0.10109921 -0.35255199 -0.27800368 -329.88527 0 837200 -329.88527 -329.88527 0.079417051 -0.028200255 0.30201664 -0.035565237 -329.88527 0 837300 -329.88527 -329.88527 0.0004345653 -0.012969818 -0.043471664 0.057745177 -329.88527 0 837400 -329.88527 -329.88527 -0.0023983118 0.0070774174 -0.0072877351 -0.0069846176 -329.88527 0 837500 -329.88527 -329.88527 2.5865573e-07 -2.8992956e-05 3.5901416e-05 -6.132493e-06 -329.88527 0 837600 -329.88527 -329.88527 -8.5926444e-08 -3.3774996e-06 1.2625439e-06 1.8571764e-06 -329.88527 0 837672 -329.88527 -329.88527 1.7009257e-08 2.9378489e-08 1.908477e-08 2.5645126e-09 -329.88527 0 Loop time of 0.750245 on 1 procs for 879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878026406 -329.885265638 -329.885265638 Force two-norm initial, final = 1.31167 4.90842e-11 Force max component initial, final = 1.26908 3.6453e-11 Final line search alpha, max atom move = 1 3.6453e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62128 | 0.62128 | 0.62128 | 0.0 | 82.81 Neigh | 0.032467 | 0.032467 | 0.032467 | 0.0 | 4.33 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 3.11 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.12 Other | | 0.07206 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837672 -329.96477 -329.96477 -391.52972 -18.570327 -33.327389 -1122.6914 -329.96477 0 837700 -329.97302 -329.97302 15.912336 -24.985014 77.519692 -4.7976689 -329.97302 0 837800 -329.97381 -329.97381 -2.1442477 6.5779605 -4.4464926 -8.5642109 -329.97381 0 837900 -329.97383 -329.97383 -0.87258369 0.38958373 -1.4340284 -1.5733064 -329.97383 0 838000 -329.97383 -329.97383 -0.70043688 -0.66267872 -1.3402988 -0.098333129 -329.97383 0 838100 -329.97383 -329.97383 -0.1676407 -0.43376811 -0.023815426 -0.045338559 -329.97383 0 838200 -329.97383 -329.97383 -0.066036513 -0.15927342 0.026536379 -0.065372504 -329.97383 0 838300 -329.97383 -329.97383 -0.01643542 -0.010974352 -0.019192739 -0.019139171 -329.97383 0 838400 -329.97383 -329.97383 0.00017731897 -0.00026668224 -0.00016830574 0.0009669449 -329.97383 0 838467 -329.97383 -329.97383 -0.00011393658 0.00017441932 -0.00050133839 -1.4890674e-05 -329.97383 0 Loop time of 0.671662 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964765161 -329.973834899 -329.973834899 Force two-norm initial, final = 1.44164 6.81583e-07 Force max component initial, final = 1.39326 6.2194e-07 Final line search alpha, max atom move = 1 6.2194e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54837 | 0.54837 | 0.54837 | 0.0 | 81.64 Neigh | 0.039165 | 0.039165 | 0.039165 | 0.0 | 5.83 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 3.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06207 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838467 -330.06131 -330.06131 -419.85661 -47.622088 -27.546625 -1184.4011 -330.06131 0 838500 -330.07146 -330.07146 -24.457212 64.98592 -48.292702 -90.064853 -330.07146 0 838600 -330.07187 -330.07187 1.0115868 5.0015989 7.5136047 -9.4804432 -330.07187 0 838700 -330.07188 -330.07188 -1.5328512 -1.3831505 -2.9786752 -0.23672785 -330.07188 0 838800 -330.07188 -330.07188 -0.61221511 -0.8898825 0.26414181 -1.2109046 -330.07188 0 838900 -330.07188 -330.07188 -0.16301213 -0.2823523 -0.2049218 -0.0017623041 -330.07188 0 839000 -330.07188 -330.07188 0.32678905 0.35502008 0.49900099 0.12634608 -330.07188 0 839100 -330.07188 -330.07188 0.31425497 0.42810244 0.33938764 0.17527482 -330.07188 0 839200 -330.07188 -330.07188 0.040216489 0.038432268 0.026226416 0.055990782 -330.07188 0 839227 -330.07188 -330.07188 -0.022852365 -0.026887909 -0.031306548 -0.010362639 -330.07188 0 Loop time of 0.628149 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.061308161 -330.071880728 -330.071880728 Force two-norm initial, final = 1.52369 8.29214e-05 Force max component initial, final = 1.46931 3.88228e-05 Final line search alpha, max atom move = 1 3.88228e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51736 | 0.51736 | 0.51736 | 0.0 | 82.36 Neigh | 0.032415 | 0.032415 | 0.032415 | 0.0 | 5.16 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 3.12 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.0579 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 839227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839227 -330.16416 -330.16416 -425.89392 -71.119027 -9.729705 -1196.833 -330.16416 0 839300 -330.17543 -330.17543 -48.324429 -0.13459841 -41.008233 -103.83046 -330.17543 0 839400 -330.17556 -330.17556 -0.77431312 -5.8703627 -0.35879063 3.906214 -330.17556 0 839500 -330.17557 -330.17557 -0.607701 -1.0187696 -0.66845638 -0.13587698 -330.17557 0 839600 -330.17557 -330.17557 0.065556935 0.030827961 0.044976503 0.12086634 -330.17557 0 839700 -330.17557 -330.17557 0.001050966 -0.00053549319 -0.00057714714 0.0042655384 -330.17557 0 839800 -330.17557 -330.17557 -0.00011924138 -0.0002187949 -0.0025765191 0.0024375898 -330.17557 0 839863 -330.17557 -330.17557 -0.00024583587 0.0001568712 -0.00033045536 -0.00056392345 -330.17557 0 Loop time of 0.579159 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.164159788 -330.175570169 -330.175570169 Force two-norm initial, final = 1.5432 9.98666e-07 Force max component initial, final = 1.48417 6.99477e-07 Final line search alpha, max atom move = 1 6.99477e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44747 | 0.44747 | 0.44747 | 0.0 | 77.26 Neigh | 0.059903 | 0.059903 | 0.059903 | 0.0 | 10.34 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 3.33 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.11 Other | | 0.0517 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839863 -330.26745 -330.26745 -404.41227 -90.818203 26.86537 -1149.284 -330.26745 0 839900 -330.27849 -330.27849 -7.2299666 -35.3397 -1.6624169 15.312217 -330.27849 0 840000 -330.27887 -330.27887 4.8369289 8.5197638 4.2072534 1.7837697 -330.27887 0 840100 -330.27887 -330.27887 1.3889814 0.29242304 1.0707912 2.8037298 -330.27887 0 840200 -330.27887 -330.27887 0.46621928 0.48849441 0.42308866 0.48707478 -330.27887 0 840300 -330.27887 -330.27887 -0.083084775 -0.13045906 -0.038491979 -0.080303287 -330.27887 0 840400 -330.27887 -330.27887 -0.002416793 -0.0034947746 -0.0024046855 -0.001350919 -330.27887 0 840500 -330.27887 -330.27887 -0.0021041524 0.0023464644 -0.0072972847 -0.001361637 -330.27887 0 840600 -330.27887 -330.27887 0.00043159458 -3.3712303e-05 -0.00058502349 0.0019135195 -330.27887 0 840700 -330.27887 -330.27887 3.0509408e-07 2.7600422e-07 1.619098e-07 4.7736823e-07 -330.27887 0 840705 -330.27887 -330.27887 -1.1292241e-10 -2.4338734e-09 -1.461608e-08 1.6711186e-08 -330.27887 0 Loop time of 0.730388 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267453688 -330.278874837 -330.278874837 Force two-norm initial, final = 1.48683 4.1718e-11 Force max component initial, final = 1.4247 2.07218e-11 Final line search alpha, max atom move = 1 2.07218e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59509 | 0.59509 | 0.59509 | 0.0 | 81.48 Neigh | 0.042152 | 0.042152 | 0.042152 | 0.0 | 5.77 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.17 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.06899 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 105 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 : 840705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840705 -330.36373 -330.36373 -370.5791 -128.9475 62.513836 -1045.3036 -330.36373 0 840800 -330.37391 -330.37391 4.7304517 8.3530185 0.78296106 5.0553754 -330.37391 0 840900 -330.37399 -330.37399 0.5011188 0.34952689 0.62485053 0.52897898 -330.37399 0 841000 -330.37399 -330.37399 -0.21411797 -0.44166854 -0.085487772 -0.1151976 -330.37399 0 841100 -330.37399 -330.37399 -0.00037364734 0.0029947264 -0.0065229562 0.0024072877 -330.37399 0 841130 -330.37399 -330.37399 0.00088333524 0.0035275391 -0.0030006196 0.0021230862 -330.37399 0 Loop time of 0.397193 on 1 procs for 425 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 = -330.36373311 -330.373988106 -330.373988106 Force two-norm initial, final = 1.36149 1.16822e-05 Force max component initial, final = 1.29538 4.36937e-06 Final line search alpha, max atom move = 1 4.36937e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30236 | 0.30236 | 0.30236 | 0.0 | 76.12 Neigh | 0.046245 | 0.046245 | 0.046245 | 0.0 | 11.64 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 3.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.03474 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841130 -330.44464 -330.44464 -304.78246 -166.72086 104.19427 -851.82077 -330.44464 0 841200 -330.45224 -330.45224 6.5568247 18.755335 4.1800362 -3.2648969 -330.45224 0 841300 -330.45232 -330.45232 1.8613814 3.6644378 -3.5509735 5.4706798 -330.45232 0 841400 -330.45232 -330.45232 -1.134247 -1.8874035 0.042910072 -1.5582476 -330.45232 0 841500 -330.45232 -330.45232 0.093533928 0.093600588 0.13153594 0.055465252 -330.45232 0 841600 -330.45232 -330.45232 0.031590705 -0.012044007 0.11504994 -0.0082338153 -330.45232 0 841700 -330.45232 -330.45232 0.010502472 0.0012027562 0.0082881529 0.022016506 -330.45232 0 841800 -330.45232 -330.45232 0.0073170748 -0.00752859 0.017318361 0.012161453 -330.45232 0 841900 -330.45232 -330.45232 3.8081821e-05 0.0001626006 -8.882471e-05 4.0469575e-05 -330.45232 0 841968 -330.45232 -330.45232 9.719476e-07 -2.9730047e-05 -1.4505807e-06 3.409647e-05 -330.45232 0 Loop time of 0.701358 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.444642649 -330.452317804 -330.452317804 Force two-norm initial, final = 1.12844 7.1773e-08 Force max component initial, final = 1.05529 4.22535e-08 Final line search alpha, max atom move = 1 4.22535e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57313 | 0.57313 | 0.57313 | 0.0 | 81.72 Neigh | 0.040805 | 0.040805 | 0.040805 | 0.0 | 5.82 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 3.13 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.12 Other | | 0.06451 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841968 -330.50257 -330.50257 -194.75113 -182.32189 146.54723 -548.47871 -330.50257 0 842000 -330.50608 -330.50608 42.470168 138.59999 -53.201805 42.012318 -330.50608 0 842100 -330.50638 -330.50638 -0.1588469 -11.362904 14.660578 -3.7742153 -330.50638 0 842200 -330.50639 -330.50639 -1.1403625 -1.9589253 -2.0325939 0.57043169 -330.50639 0 842300 -330.50639 -330.50639 -1.7695774 0.58961371 -3.0932256 -2.8051203 -330.50639 0 842400 -330.50639 -330.50639 -0.55254125 -1.3364404 -0.21225921 -0.10892413 -330.50639 0 842500 -330.50639 -330.50639 -0.038281403 -0.074673035 -0.0073838137 -0.03278736 -330.50639 0 842600 -330.50639 -330.50639 -0.10087215 -0.14836274 -0.006012449 -0.14824127 -330.50639 0 842700 -330.50639 -330.50639 -0.037596158 0.00065090566 -0.073276491 -0.040162889 -330.50639 0 842800 -330.50639 -330.50639 -0.043454585 -0.030346551 -0.06259753 -0.037419674 -330.50639 0 842900 -330.50639 -330.50639 -0.025834007 -0.055624908 -0.012041157 -0.0098359571 -330.50639 0 843000 -330.50639 -330.50639 -0.021354202 -0.015531888 -0.036162678 -0.012368039 -330.50639 0 843100 -330.50639 -330.50639 0.0088480716 0.0036789288 -0.034781273 0.057646559 -330.50639 0 843200 -330.50639 -330.50639 1.7734917e-05 -2.3941125e-05 0.00011873146 -4.1585581e-05 -330.50639 0 843293 -330.50639 -330.50639 5.7880268e-06 5.5655966e-06 7.466314e-06 4.3321698e-06 -330.50639 0 Loop time of 1.11164 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.502573692 -330.506392187 -330.506392187 Force two-norm initial, final = 0.768225 1.73806e-08 Force max component initial, final = 0.679322 9.24315e-09 Final line search alpha, max atom move = 1 9.24315e-09 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92836 | 0.92836 | 0.92836 | 0.0 | 83.51 Neigh | 0.041419 | 0.041419 | 0.041419 | 0.0 | 3.73 Comm | 0.034193 | 0.034193 | 0.034193 | 0.0 | 3.08 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.12 Other | | 0.1061 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 104 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 : 843293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843293 -330.5332 -330.5332 -72.223323 -179.09429 181.11299 -218.68867 -330.5332 0 843300 -330.53375 -330.53375 -12.762006 -2.1098583 -24.490337 -11.685822 -330.53375 0 843400 -330.53396 -330.53396 0.64985638 0.90685282 5.2273553 -4.184639 -330.53396 0 843500 -330.53397 -330.53397 0.076182862 -0.42876996 0.075758215 0.58156033 -330.53397 0 843600 -330.53397 -330.53397 0.068445444 0.022013573 0.12955005 0.053772708 -330.53397 0 843700 -330.53397 -330.53397 -0.019664362 -0.01510484 -0.023596725 -0.020291521 -330.53397 0 843800 -330.53397 -330.53397 -0.027819325 -0.028866527 -0.037741429 -0.01685002 -330.53397 0 843850 -330.53397 -330.53397 -0.0083280586 -0.022815568 -0.0070455792 0.0048769711 -330.53397 0 Loop time of 0.474324 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 = -330.533204989 -330.533966678 -330.533966678 Force two-norm initial, final = 0.425544 3.17185e-05 Force max component initial, final = 0.27081 2.82565e-05 Final line search alpha, max atom move = 1 2.82565e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39073 | 0.39073 | 0.39073 | 0.0 | 82.38 Neigh | 0.023194 | 0.023194 | 0.023194 | 0.0 | 4.89 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 3.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.13 Other | | 0.04481 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843850 -330.53806 -330.53806 -3.0231485 -199.18259 205.84575 -15.732607 -330.53806 0 843900 -330.53816 -330.53816 0.10006489 -0.050733496 0.37373026 -0.022802075 -330.53816 0 844000 -330.53816 -330.53816 0.22350655 -0.061871174 -0.25211844 0.98450925 -330.53816 0 844100 -330.53816 -330.53816 0.55575313 0.63159972 0.39652807 0.63913159 -330.53816 0 844200 -330.53816 -330.53816 0.12787176 0.12250402 -0.099230586 0.36034184 -330.53816 0 844300 -330.53816 -330.53816 0.068375018 0.050413545 0.0076195343 0.14709198 -330.53816 0 844400 -330.53816 -330.53816 0.022919086 0.056974963 0.012699457 -0.00091716071 -330.53816 0 844500 -330.53816 -330.53816 0.0062350476 0.027280931 0.0046210721 -0.01319686 -330.53816 0 844600 -330.53816 -330.53816 -0.011405195 -0.019299818 -0.015621992 0.00070622554 -330.53816 0 844700 -330.53816 -330.53816 -7.05416e-06 -6.0708068e-06 -5.3926873e-06 -9.698986e-06 -330.53816 0 844800 -330.53816 -330.53816 -1.9448997e-06 4.2721425e-06 -9.6677632e-07 -9.1400653e-06 -330.53816 0 844900 -330.53816 -330.53816 -1.5666192e-07 -1.0992925e-07 3.8209125e-08 -3.9826565e-07 -330.53816 0 844952 -330.53816 -330.53816 2.616812e-09 2.9377381e-09 5.7091158e-09 -7.9641793e-10 -330.53816 0 Loop time of 0.878081 on 1 procs for 1102 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.53806067 -330.538158355 -330.538158355 Force two-norm initial, final = 0.355689 1.29023e-11 Force max component initial, final = 0.254888 7.06723e-12 Final line search alpha, max atom move = 1 7.06723e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76137 | 0.76137 | 0.76137 | 0.0 | 86.71 Neigh | 0.0035298 | 0.0035298 | 0.0035298 | 0.0 | 0.40 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 2.92 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.12 Other | | 0.08626 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 844952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844952 -330.52255 -330.52255 59.402335 -217.84038 231.03254 165.01484 -330.52255 0 845000 -330.52295 -330.52295 -7.8551453 -12.386157 -5.2509584 -5.9283209 -330.52295 0 845100 -330.52295 -330.52295 -0.56172457 -0.7979454 -0.34034784 -0.54688047 -330.52295 0 845200 -330.52295 -330.52295 -0.91405465 -1.4544071 -0.24207623 -1.0456806 -330.52295 0 845300 -330.52295 -330.52295 -3.3810056 -3.9351302 -2.1009632 -4.1069234 -330.52295 0 845400 -330.52295 -330.52295 -0.25118897 0.038769911 -0.39991987 -0.39241694 -330.52295 0 845500 -330.52295 -330.52295 0.15431561 0.056160077 0.25757096 0.14921578 -330.52295 0 845600 -330.52295 -330.52295 0.061800786 0.023270844 0.071866756 0.090264759 -330.52295 0 845700 -330.52295 -330.52295 -0.00035718997 0.0012507324 0.0016602127 -0.003982515 -330.52295 0 845800 -330.52295 -330.52295 6.1454274e-05 5.8123317e-05 2.416867e-05 0.00010207083 -330.52295 0 845874 -330.52295 -330.52295 1.8061274e-06 1.5912706e-06 1.546974e-06 2.2801377e-06 -330.52295 0 Loop time of 0.75514 on 1 procs for 922 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.522545619 -330.52295258 -330.52295258 Force two-norm initial, final = 0.448185 6.80538e-09 Force max component initial, final = 0.286075 2.82318e-09 Final line search alpha, max atom move = 1 2.82318e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6472 | 0.6472 | 0.6472 | 0.0 | 85.71 Neigh | 0.010555 | 0.010555 | 0.010555 | 0.0 | 1.40 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.12 Other | | 0.07389 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 845874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845874 -330.4925 -330.4925 117.14322 -219.5029 246.85071 324.08183 -330.4925 0 845900 -330.49353 -330.49353 -3.4092836 4.4937997 1.3596361 -16.081287 -330.49353 0 846000 -330.4936 -330.4936 0.18720078 1.9018399 -1.4480326 0.10779501 -330.4936 0 846100 -330.4936 -330.4936 -0.48215907 -0.77075712 -0.40178218 -0.2739379 -330.4936 0 846200 -330.4936 -330.4936 0.046340378 0.29075081 -0.043385163 -0.10834452 -330.4936 0 846300 -330.4936 -330.4936 -0.0049678076 -0.054102543 -0.032953058 0.072152177 -330.4936 0 846400 -330.4936 -330.4936 -0.00017459329 -0.006003683 0.00087072981 0.0046091733 -330.4936 0 846500 -330.4936 -330.4936 -3.4379976e-06 5.3218208e-05 -7.0468376e-06 -5.6485364e-05 -330.4936 0 846600 -330.4936 -330.4936 -1.1877251e-06 -4.2880538e-06 -1.8450537e-06 2.5699321e-06 -330.4936 0 846682 -330.4936 -330.4936 -2.7719269e-08 -4.678267e-08 -4.1119493e-08 4.7443548e-09 -330.4936 0 Loop time of 0.671842 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492495863 -330.493598802 -330.493598802 Force two-norm initial, final = 0.586693 7.7875e-11 Force max component initial, final = 0.401311 5.79555e-11 Final line search alpha, max atom move = 1 5.79555e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57025 | 0.57025 | 0.57025 | 0.0 | 84.88 Neigh | 0.015598 | 0.015598 | 0.015598 | 0.0 | 2.32 Comm | 0.020191 | 0.020191 | 0.020191 | 0.0 | 3.01 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.12 Other | | 0.06482 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 846682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846682 -330.45469 -330.45469 140.31365 -207.11987 235.28266 392.77816 -330.45469 0 846700 -330.45605 -330.45605 47.21829 47.212933 38.34487 56.097066 -330.45605 0 846800 -330.45616 -330.45616 2.6066739 2.2092841 5.0290347 0.581703 -330.45616 0 846900 -330.45616 -330.45616 0.10789931 0.054408549 0.16115727 0.10813213 -330.45616 0 847000 -330.45616 -330.45616 0.15045576 0.24457732 0.051548139 0.15524182 -330.45616 0 847100 -330.45616 -330.45616 0.14007181 0.15089958 0.18708717 0.082228684 -330.45616 0 847200 -330.45616 -330.45616 0.036629323 0.14290861 -0.010140817 -0.022879825 -330.45616 0 847300 -330.45616 -330.45616 0.0030643729 -0.0028457222 0.010189699 0.0018491416 -330.45616 0 847400 -330.45616 -330.45616 0.00022750186 0.0012438373 -5.1140527e-05 -0.00051019117 -330.45616 0 847500 -330.45616 -330.45616 3.738915e-05 4.6008428e-05 2.8994321e-05 3.7164702e-05 -330.45616 0 847593 -330.45616 -330.45616 -1.2507748e-07 -1.3869888e-07 3.4523254e-08 -2.710568e-07 -330.45616 0 Loop time of 0.779036 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454688375 -330.456163564 -330.456163564 Force two-norm initial, final = 0.640392 3.85672e-10 Force max component initial, final = 0.486413 3.35625e-10 Final line search alpha, max atom move = 1 3.35625e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65338 | 0.65338 | 0.65338 | 0.0 | 83.87 Neigh | 0.02641 | 0.02641 | 0.02641 | 0.0 | 3.39 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 3.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.12 Other | | 0.07447 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 847593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847593 -330.41495 -330.41495 139.58324 -177.33066 204.03416 392.04622 -330.41495 0 847600 -330.41605 -330.41605 -63.313827 -110.89405 -49.310604 -29.736829 -330.41605 0 847700 -330.41635 -330.41635 5.5283548 3.1568219 9.1030159 4.3252267 -330.41635 0 847800 -330.41635 -330.41635 0.19632536 0.23765864 0.42829231 -0.076974862 -330.41635 0 847900 -330.41635 -330.41635 -0.0017974015 -0.051693406 0.0042864694 0.042014732 -330.41635 0 848000 -330.41635 -330.41635 -0.022425185 -0.054384719 0.023164159 -0.036054996 -330.41635 0 848064 -330.41635 -330.41635 0.0023691074 -0.0012607922 0.0051767232 0.0031913911 -330.41635 0 Loop time of 0.406556 on 1 procs for 471 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 = -330.414947472 -330.416352698 -330.416352698 Force two-norm initial, final = 0.608783 9.67992e-06 Force max component initial, final = 0.485548 6.41119e-06 Final line search alpha, max atom move = 1 6.41119e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33021 | 0.33021 | 0.33021 | 0.0 | 81.22 Neigh | 0.025209 | 0.025209 | 0.025209 | 0.0 | 6.20 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 3.18 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.12 Other | | 0.03761 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848064 -330.37792 -330.37792 130.45829 -120.18373 164.94905 346.60955 -330.37792 0 848100 -330.37897 -330.37897 -9.8045044 -4.7346542 -13.797956 -10.880903 -330.37897 0 848200 -330.37901 -330.37901 0.21915389 -0.33229897 4.0005781 -3.0108175 -330.37901 0 848300 -330.37901 -330.37901 0.051098862 0.24789932 -0.020520932 -0.074081806 -330.37901 0 848400 -330.37901 -330.37901 -0.14391653 -0.14042325 -0.041383587 -0.24994274 -330.37901 0 848500 -330.37901 -330.37901 -0.11627707 -0.096166013 -0.13378662 -0.11887858 -330.37901 0 848600 -330.37901 -330.37901 -0.012954959 -0.052866546 0.070825011 -0.056823341 -330.37901 0 848700 -330.37901 -330.37901 0.042495245 0.028962328 -0.012942179 0.11146558 -330.37901 0 848800 -330.37901 -330.37901 0.044353146 -0.071490618 0.027699356 0.1768507 -330.37901 0 848900 -330.37901 -330.37901 0.0035202343 -0.00050284735 0.0062136642 0.004849886 -330.37901 0 849000 -330.37901 -330.37901 0.0012513456 0.0013971639 0.00076387328 0.0015929995 -330.37901 0 849100 -330.37901 -330.37901 0.00010125913 0.00040795695 0.00020695423 -0.00031113378 -330.37901 0 849158 -330.37901 -330.37901 4.139805e-07 1.9537711e-05 -1.6756848e-05 -1.5389217e-06 -330.37901 0 Loop time of 0.932115 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.377921349 -330.379008612 -330.379008612 Force two-norm initial, final = 0.515976 4.09039e-08 Force max component initial, final = 0.429314 2.42058e-08 Final line search alpha, max atom move = 1 2.42058e-08 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 84.28 Neigh | 0.025539 | 0.025539 | 0.025539 | 0.0 | 2.74 Comm | 0.028233 | 0.028233 | 0.028233 | 0.0 | 3.03 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.18 Other | | 0.09083 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 849158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849158 -330.34749 -330.34749 117.48954 -42.707616 122.54436 272.63187 -330.34749 0 849200 -330.34815 -330.34815 1.9136403 26.645058 -25.229092 4.3249546 -330.34815 0 849300 -330.34816 -330.34816 1.1611795 0.33155453 1.9165152 1.2354687 -330.34816 0 849400 -330.34816 -330.34816 1.29365 1.2861736 1.5997104 0.99506619 -330.34816 0 849500 -330.34816 -330.34816 0.28190752 0.20967552 0.29845873 0.3375883 -330.34816 0 849600 -330.34816 -330.34816 0.20659789 0.22305667 0.070922094 0.3258149 -330.34816 0 849700 -330.34816 -330.34816 0.13547974 0.073260557 0.15230324 0.18087542 -330.34816 0 849800 -330.34816 -330.34816 0.076770745 0.099127326 0.019319838 0.11186507 -330.34816 0 849900 -330.34816 -330.34816 -0.0079884398 -0.035157287 0.03977931 -0.028587342 -330.34816 0 850000 -330.34816 -330.34816 0.052394881 0.038603214 0.05501524 0.06356619 -330.34816 0 850033 -330.34816 -330.34816 -0.00065305932 -0.00097986078 -0.00083773138 -0.00014158581 -330.34816 0 Loop time of 0.749399 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347486334 -330.348162556 -330.348162556 Force two-norm initial, final = 0.389112 2.63796e-06 Force max component initial, final = 0.337715 1.21397e-06 Final line search alpha, max atom move = 1 1.21397e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6349 | 0.6349 | 0.6349 | 0.0 | 84.72 Neigh | 0.017174 | 0.017174 | 0.017174 | 0.0 | 2.29 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.02 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.12 Other | | 0.07364 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 850033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850033 -330.32654 -330.32654 86.719889 13.466897 74.732318 171.96045 -330.32654 0 850100 -330.32683 -330.32683 -0.34056903 -0.83343679 -0.67391954 0.48564925 -330.32683 0 850200 -330.32683 -330.32683 0.18571167 0.070898902 0.63141963 -0.14518352 -330.32683 0 850300 -330.32683 -330.32683 -0.72381512 -0.68126312 -0.50002701 -0.99015524 -330.32683 0 850400 -330.32683 -330.32683 -0.030182632 -0.07375177 0.10460958 -0.1214057 -330.32683 0 850500 -330.32683 -330.32683 -0.030481717 -0.027023065 -0.015877632 -0.048544456 -330.32683 0 850600 -330.32683 -330.32683 -0.0040635215 -0.0011033027 -0.019299968 0.0082127061 -330.32683 0 850651 -330.32683 -330.32683 0.0020009845 0.0073474805 0.0033381902 -0.0046827172 -330.32683 0 Loop time of 0.51829 on 1 procs for 618 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 = -330.326536944 -330.326828953 -330.326828953 Force two-norm initial, final = 0.243594 1.36116e-05 Force max component initial, final = 0.213029 9.10287e-06 Final line search alpha, max atom move = 1 9.10287e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43688 | 0.43688 | 0.43688 | 0.0 | 84.29 Neigh | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.73 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 3.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.05039 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 850651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850651 -330.31655 -330.31655 26.314557 12.761997 20.702306 45.479369 -330.31655 0 850700 -330.3166 -330.3166 -2.253693 2.5315473 -0.53634034 -8.756286 -330.3166 0 850800 -330.3166 -330.3166 1.0024325 1.1432457 1.0712973 0.79275447 -330.3166 0 850900 -330.3166 -330.3166 -0.25307901 -0.053688397 -0.13681916 -0.56872948 -330.3166 0 851000 -330.3166 -330.3166 -0.15760352 -0.10588654 0.060099255 -0.42702327 -330.3166 0 851100 -330.3166 -330.3166 0.011609749 -0.063908287 -0.10673116 0.20546869 -330.3166 0 851149 -330.3166 -330.3166 -0.032691042 -0.024902958 -0.0027328982 -0.070437269 -330.3166 0 Loop time of 0.422311 on 1 procs for 498 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 = -330.316554399 -330.31659836 -330.31659836 Force two-norm initial, final = 0.0699173 0.000112647 Force max component initial, final = 0.0563449 8.72662e-05 Final line search alpha, max atom move = 1 8.72662e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36349 | 0.36349 | 0.36349 | 0.0 | 86.07 Neigh | 0.0041959 | 0.0041959 | 0.0041959 | 0.0 | 0.99 Comm | 0.012552 | 0.012552 | 0.012552 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.12 Other | | 0.04148 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851149 -330.31787 -330.31787 -48.284264 -23.179894 -34.66846 -87.004438 -330.31787 0 851200 -330.31792 -330.31792 -0.29497789 1.0589411 -4.3975011 2.4536264 -330.31792 0 851300 -330.31792 -330.31792 -0.40854493 -0.81072084 0.66614808 -1.081062 -330.31792 0 851400 -330.31792 -330.31792 -0.47119152 -0.53536246 -0.17441577 -0.70379632 -330.31792 0 851500 -330.31792 -330.31792 -0.081629606 -0.037243696 -0.1330825 -0.074562624 -330.31792 0 851600 -330.31792 -330.31792 0.022438787 0.01878335 0.03736681 0.0111662 -330.31792 0 851700 -330.31792 -330.31792 0.010919573 0.011813741 0.0079158952 0.013029081 -330.31792 0 851800 -330.31792 -330.31792 0.010398616 0.0088159319 0.0093795155 0.0130004 -330.31792 0 851900 -330.31792 -330.31792 -0.0076936579 0.018006357 -0.010431 -0.03065633 -330.31792 0 852000 -330.31792 -330.31792 2.5187826e-06 2.9141092e-05 -5.7591374e-06 -1.5825606e-05 -330.31792 0 852100 -330.31792 -330.31792 5.5275736e-08 -9.7461748e-07 1.3076156e-06 -1.6717094e-07 -330.31792 0 852200 -330.31792 -330.31792 9.2931252e-10 1.8704574e-08 -7.8617253e-09 -8.0549108e-09 -330.31792 0 852202 -330.31792 -330.31792 -4.3777087e-09 -6.5095876e-09 -3.600316e-09 -3.0232224e-09 -330.31792 0 Loop time of 0.842916 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317869512 -330.317924074 -330.317924074 Force two-norm initial, final = 0.122416 1.52866e-11 Force max component initial, final = 0.107793 8.0647e-12 Final line search alpha, max atom move = 1 8.0647e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72516 | 0.72516 | 0.72516 | 0.0 | 86.03 Neigh | 0.00842 | 0.00842 | 0.00842 | 0.0 | 1.00 Comm | 0.025051 | 0.025051 | 0.025051 | 0.0 | 2.97 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.03 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.12 Other | | 0.08301 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 852202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852202 -330.3303 -330.3303 -109.61995 -34.819735 -86.230152 -207.80997 -330.3303 0 852300 -330.33062 -330.33062 0.28223015 -1.2517377 2.651724 -0.55329576 -330.33062 0 852400 -330.33062 -330.33062 -0.1293054 0.26683528 -0.34516819 -0.30958329 -330.33062 0 852500 -330.33062 -330.33062 0.089511472 0.095840079 0.083443965 0.089250372 -330.33062 0 852600 -330.33062 -330.33062 -0.0022426026 0.063445629 -0.050581456 -0.019591981 -330.33062 0 852700 -330.33062 -330.33062 -0.00011658117 -0.0018592051 0.00060043643 0.00090902514 -330.33062 0 852786 -330.33062 -330.33062 -0.00068779399 2.9270821e-06 -0.00082760098 -0.0012387081 -330.33062 0 Loop time of 0.463642 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330295803 -330.330620907 -330.330620907 Force two-norm initial, final = 0.289957 2.08974e-06 Force max component initial, final = 0.257453 1.53462e-06 Final line search alpha, max atom move = 1 1.53462e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39059 | 0.39059 | 0.39059 | 0.0 | 84.24 Neigh | 0.014145 | 0.014145 | 0.014145 | 0.0 | 3.05 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 3.07 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.04399 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 852786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852786 -330.35279 -330.35279 -143.72992 8.2285355 -131.50321 -307.91507 -330.35279 0 852800 -330.35344 -330.35344 -7.7619449 -14.907006 11.84005 -20.218879 -330.35344 0 852900 -330.35354 -330.35354 -0.59662853 -0.51096685 -0.095937232 -1.1829815 -330.35354 0 853000 -330.35354 -330.35354 0.049106717 0.38406806 -0.47030715 0.23355924 -330.35354 0 853100 -330.35354 -330.35354 -0.038943325 0.091243148 -0.17809754 -0.029975584 -330.35354 0 853200 -330.35354 -330.35354 0.058145971 0.069265648 0.037519837 0.067652428 -330.35354 0 853300 -330.35354 -330.35354 0.033802335 0.00065028564 0.038876282 0.061880439 -330.35354 0 853400 -330.35354 -330.35354 0.0082611318 0.0093210985 0.011323582 0.0041387153 -330.35354 0 853500 -330.35354 -330.35354 1.8687076e-05 1.1558807e-05 5.7116228e-05 -1.2613806e-05 -330.35354 0 853600 -330.35354 -330.35354 -5.8079331e-06 -4.8929831e-06 -6.4821221e-06 -6.0486942e-06 -330.35354 0 853665 -330.35354 -330.35354 -6.4958476e-09 -4.2304053e-09 -3.1042579e-09 -1.215288e-08 -330.35354 0 Loop time of 0.73333 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352794046 -330.353542197 -330.353542197 Force two-norm initial, final = 0.427182 2.36772e-11 Force max component initial, final = 0.381436 1.50553e-11 Final line search alpha, max atom move = 1 1.50553e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61626 | 0.61626 | 0.61626 | 0.0 | 84.04 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 3.15 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 3.05 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Other | | 0.07054 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853665 -330.38305 -330.38305 -160.26409 77.894495 -171.23805 -387.44872 -330.38305 0 853700 -330.38421 -330.38421 -2.4797722 -6.891507 12.302001 -12.84981 -330.38421 0 853800 -330.38429 -330.38429 2.253735 1.2720631 2.9216489 2.5674931 -330.38429 0 853900 -330.38429 -330.38429 -0.58098143 -0.78215336 -0.89368181 -0.067109111 -330.38429 0 854000 -330.38429 -330.38429 -0.36097643 -0.37787045 -0.36559421 -0.33946463 -330.38429 0 854100 -330.38429 -330.38429 0.049160646 0.076210759 0.047394916 0.023876262 -330.38429 0 854200 -330.38429 -330.38429 -0.091524338 -0.091586923 -0.091362203 -0.091623889 -330.38429 0 854300 -330.38429 -330.38429 0.014476712 0.016871582 0.017695175 0.0088633795 -330.38429 0 854400 -330.38429 -330.38429 0.0019417904 0.0018082227 0.0024740496 0.0015430989 -330.38429 0 854415 -330.38429 -330.38429 -0.0010985958 -0.0012584626 -0.0011911445 -0.00084618034 -330.38429 0 Loop time of 0.595527 on 1 procs for 750 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 = -330.38305079 -330.384287096 -330.384287096 Force two-norm initial, final = 0.54857 2.392e-06 Force max component initial, final = 0.479902 1.55831e-06 Final line search alpha, max atom move = 1 1.55831e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49753 | 0.49753 | 0.49753 | 0.0 | 83.54 Neigh | 0.022761 | 0.022761 | 0.022761 | 0.0 | 3.82 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.05 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.05617 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854415 -330.41788 -330.41788 -173.93555 133.45466 -207.95158 -447.30972 -330.41788 0 854500 -330.41954 -330.41954 -5.9830375 -13.551152 -8.8546037 4.4566433 -330.41954 0 854600 -330.41956 -330.41956 -1.1834375 -1.6699677 1.175403 -3.0557478 -330.41956 0 854700 -330.41956 -330.41956 0.78589325 0.44324958 1.9499302 -0.035499983 -330.41956 0 854800 -330.41956 -330.41956 0.068541024 0.16274364 -0.081443859 0.12432329 -330.41956 0 854900 -330.41956 -330.41956 0.10639035 0.052945106 -0.0020063187 0.26823226 -330.41956 0 855000 -330.41956 -330.41956 0.0072654918 -0.00050088917 0.014821025 0.0074763398 -330.41956 0 855100 -330.41956 -330.41956 0.041134632 0.043023549 0.086994563 -0.0066142177 -330.41956 0 855200 -330.41956 -330.41956 0.0026643837 0.00277678 0.0027757087 0.0024406624 -330.41956 0 855300 -330.41956 -330.41956 2.5163845e-06 1.7128455e-06 4.2750828e-06 1.5612253e-06 -330.41956 0 855400 -330.41956 -330.41956 5.0418426e-09 6.2434503e-09 8.3556989e-10 8.0465076e-09 -330.41956 0 855452 -330.41956 -330.41956 8.8169735e-09 2.1313217e-08 1.4332861e-09 3.7044172e-09 -330.41956 0 Loop time of 0.818 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.417875859 -330.419561408 -330.419561408 Force two-norm initial, final = 0.649483 3.21469e-11 Force max component initial, final = 0.553972 2.63854e-11 Final line search alpha, max atom move = 1 2.63854e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67931 | 0.67931 | 0.67931 | 0.0 | 83.05 Neigh | 0.035144 | 0.035144 | 0.035144 | 0.0 | 4.30 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 3.11 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.12 Other | | 0.07698 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855452 -330.45332 -330.45332 -181.63736 165.66087 -241.14933 -469.42361 -330.45332 0 855500 -330.45517 -330.45517 11.738398 7.1696351 18.633118 9.4124411 -330.45517 0 855600 -330.45524 -330.45524 -0.67431828 0.099377025 -2.7678154 0.64548354 -330.45524 0 855700 -330.45524 -330.45524 0.70775132 1.9903116 0.72093532 -0.58799298 -330.45524 0 855800 -330.45524 -330.45524 -0.44275911 -0.42515241 -0.41176202 -0.49136289 -330.45524 0 855900 -330.45524 -330.45524 0.0013242666 0.00156173 -0.00049973232 0.0029108022 -330.45524 0 855991 -330.45524 -330.45524 -9.7135393e-05 -0.00027850438 2.9919781e-05 -4.2821581e-05 -330.45524 0 Loop time of 0.475292 on 1 procs for 539 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 = -330.453323944 -330.455239469 -330.455239469 Force two-norm initial, final = 0.701458 5.00527e-07 Force max component initial, final = 0.581276 3.44708e-07 Final line search alpha, max atom move = 1 3.44708e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38108 | 0.38108 | 0.38108 | 0.0 | 80.18 Neigh | 0.033325 | 0.033325 | 0.033325 | 0.0 | 7.01 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 3.26 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.11 Other | | 0.04475 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855991 -330.48417 -330.48417 -161.59416 189.80504 -259.78556 -414.80196 -330.48417 0 856000 -330.48536 -330.48536 -8.7791437 -17.02915 6.2920469 -15.600328 -330.48536 0 856100 -330.48582 -330.48582 -0.5754217 2.8293788 0.057056546 -4.6127004 -330.48582 0 856200 -330.48583 -330.48583 -0.23536228 -0.10787849 -0.36053481 -0.23767353 -330.48583 0 856300 -330.48583 -330.48583 -0.38028142 -0.36881096 -0.21969661 -0.55233669 -330.48583 0 856400 -330.48583 -330.48583 0.0092881114 -0.0015789707 0.019913888 0.0095294168 -330.48583 0 856500 -330.48583 -330.48583 0.035141561 0.053577776 0.027917822 0.023929085 -330.48583 0 856600 -330.48583 -330.48583 0.0033831598 0.0043356108 0.0036233952 0.0021904736 -330.48583 0 856700 -330.48583 -330.48583 0.0059549313 0.010037852 -0.00020667974 0.0080336214 -330.48583 0 856800 -330.48583 -330.48583 -2.036807e-06 -4.7818255e-05 6.4804248e-05 -2.3096414e-05 -330.48583 0 856900 -330.48583 -330.48583 1.2339609e-07 8.7548627e-08 1.8693212e-07 9.5707535e-08 -330.48583 0 857000 -330.48583 -330.48583 -2.3263584e-08 -1.0158146e-08 -2.5476137e-08 -3.4156469e-08 -330.48583 0 857100 -330.48583 -330.48583 -4.385173e-09 -2.6355573e-09 -1.3843296e-08 3.3233339e-09 -330.48583 0 857109 -330.48583 -330.48583 5.0243395e-09 6.4109362e-09 3.974002e-09 4.6880802e-09 -330.48583 0 Loop time of 0.899306 on 1 procs for 1118 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484174536 -330.485833233 -330.485833233 Force two-norm initial, final = 0.663685 1.26443e-11 Force max component initial, final = 0.513563 7.93333e-12 Final line search alpha, max atom move = 1 7.93333e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75533 | 0.75533 | 0.75533 | 0.0 | 83.99 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 3.10 Comm | 0.027882 | 0.027882 | 0.027882 | 0.0 | 3.10 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.12 Other | | 0.08692 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857109 -330.50349 -330.50349 -100.57091 213.08796 -258.00494 -256.79576 -330.50349 0 857200 -330.50427 -330.50427 -8.999861 -15.955039 -7.4550505 -3.5894939 -330.50427 0 857300 -330.50428 -330.50428 2.6847405 -0.0034036633 4.6500323 3.4075929 -330.50428 0 857400 -330.50428 -330.50428 0.24575415 1.0342955 -0.039796885 -0.25723618 -330.50428 0 857500 -330.50428 -330.50428 0.03697188 0.025212061 0.046777308 0.03892627 -330.50428 0 857600 -330.50428 -330.50428 6.3922174e-05 0.00027124413 3.1884501e-05 -0.00011136211 -330.50428 0 857698 -330.50428 -330.50428 1.9571598e-05 6.749319e-05 3.5557728e-06 -1.2334169e-05 -330.50428 0 Loop time of 0.523693 on 1 procs for 589 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 = -330.503485183 -330.504284708 -330.504284708 Force two-norm initial, final = 0.52943 8.53166e-08 Force max component initial, final = 0.319388 8.3511e-08 Final line search alpha, max atom move = 1 8.3511e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41814 | 0.41814 | 0.41814 | 0.0 | 79.85 Neigh | 0.03793 | 0.03793 | 0.03793 | 0.0 | 7.24 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.12 Other | | 0.04957 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857698 -330.50358 -330.50358 -4.3955131 230.19101 -234.69584 -8.6817076 -330.50358 0 857700 -330.50368 -330.50368 -18.283528 -14.287723 -22.985026 -17.577836 -330.50368 0 857800 -330.50374 -330.50374 -2.3024672 0.080279668 -4.1410502 -2.8466311 -330.50374 0 857900 -330.50374 -330.50374 -2.8637554 -3.4495994 0.085057519 -5.2267244 -330.50374 0 858000 -330.50375 -330.50375 -1.6293376 -3.0814109 -2.5954621 0.78886031 -330.50375 0 858100 -330.50375 -330.50375 -0.60014717 -0.32825134 -1.2085602 -0.26363002 -330.50375 0 858200 -330.50375 -330.50375 0.012551884 0.03552792 -0.0039938532 0.0061215841 -330.50375 0 858300 -330.50375 -330.50375 -0.0063399181 -0.011090675 -0.022828055 0.014898976 -330.50375 0 858400 -330.50375 -330.50375 -0.0093601561 -0.0089591143 -0.010501796 -0.0086195577 -330.50375 0 858426 -330.50375 -330.50375 -0.0017961517 -0.00664647 -0.011531582 0.012789597 -330.50375 0 Loop time of 0.561178 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.503578913 -330.503747394 -330.503747394 Force two-norm initial, final = 0.407974 2.57929e-05 Force max component initial, final = 0.290507 1.5831e-05 Final line search alpha, max atom move = 1 1.5831e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48577 | 0.48577 | 0.48577 | 0.0 | 86.56 Neigh | 0.002568 | 0.002568 | 0.002568 | 0.0 | 0.46 Comm | 0.016458 | 0.016458 | 0.016458 | 0.0 | 2.93 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.12 Other | | 0.05557 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858426 -330.47822 -330.47822 146.12809 274.0542 -203.50864 367.83872 -330.47822 0 858500 -330.47954 -330.47954 -7.0830345 -4.0167537 -2.3989435 -14.833406 -330.47954 0 858600 -330.47956 -330.47956 1.5601827 1.9519697 3.0310927 -0.30251434 -330.47956 0 858700 -330.47956 -330.47956 0.63233413 0.60624008 0.60730581 0.68345652 -330.47956 0 858800 -330.47956 -330.47956 0.23023416 0.76086518 -0.4138459 0.34368319 -330.47956 0 858900 -330.47956 -330.47956 0.5221206 1.119145 0.67179496 -0.2245782 -330.47956 0 859000 -330.47956 -330.47956 -0.23334542 -0.86910824 -0.13615027 0.30522225 -330.47956 0 859100 -330.47956 -330.47956 0.34361415 0.5160962 0.96849634 -0.45375007 -330.47956 0 859200 -330.47956 -330.47956 0.02500519 -0.010466903 0.1045636 -0.01908113 -330.47956 0 859300 -330.47956 -330.47956 0.040534522 0.026877021 0.082166707 0.012559839 -330.47956 0 859400 -330.47956 -330.47956 0.017548553 0.0008221353 0.033533737 0.018289787 -330.47956 0 859500 -330.47956 -330.47956 0.054269489 0.01361575 0.077332821 0.071859896 -330.47956 0 859600 -330.47956 -330.47956 0.00032809697 1.441894e-05 0.0011770858 -0.00020721384 -330.47956 0 859694 -330.47956 -330.47956 4.0867458e-06 -6.9086841e-06 -1.634776e-05 3.5516682e-05 -330.47956 0 Loop time of 1.03201 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478220985 -330.479560044 -330.479560044 Force two-norm initial, final = 0.634723 5.02807e-08 Force max component initial, final = 0.455308 4.39563e-08 Final line search alpha, max atom move = 1 4.39563e-08 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87435 | 0.87435 | 0.87435 | 0.0 | 84.72 Neigh | 0.023205 | 0.023205 | 0.023205 | 0.0 | 2.25 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 3.05 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.12 Other | | 0.1014 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 859694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859694 -330.42255 -330.42255 361.86833 340.32214 -167.4374 912.72026 -330.42255 0 859700 -330.4268 -330.4268 45.101406 -150.25039 174.52263 111.03198 -330.4268 0 859800 -330.42878 -330.42878 -3.2205123 0.57216883 -1.6976506 -8.5360553 -330.42878 0 859900 -330.42883 -330.42883 -1.1422878 -1.4660155 -2.1511368 0.19028881 -330.42883 0 860000 -330.42883 -330.42883 -0.85495732 0.011274392 -0.23171878 -2.3444276 -330.42883 0 860100 -330.42883 -330.42883 0.77705353 1.2494353 1.1745377 -0.092812473 -330.42883 0 860200 -330.42883 -330.42883 0.20022817 0.22459682 -0.090327169 0.46641486 -330.42883 0 860300 -330.42883 -330.42883 0.06675851 -0.022292528 0.083868348 0.13869971 -330.42883 0 860400 -330.42883 -330.42883 0.0068598179 0.016947541 0.019385185 -0.015753272 -330.42883 0 860500 -330.42883 -330.42883 0.00073652983 -0.00098882053 0.0007515324 0.0024468776 -330.42883 0 860520 -330.42883 -330.42883 0.003141807 0.0023697193 0.0043861715 0.0026695301 -330.42883 0 Loop time of 0.649815 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422547646 -330.428828802 -330.428828802 Force two-norm initial, final = 1.26375 7.16584e-06 Force max component initial, final = 1.12989 5.43305e-06 Final line search alpha, max atom move = 1 5.43305e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53477 | 0.53477 | 0.53477 | 0.0 | 82.30 Neigh | 0.031972 | 0.031972 | 0.031972 | 0.0 | 4.92 Comm | 0.02067 | 0.02067 | 0.02067 | 0.0 | 3.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.12 Other | | 0.06146 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 860520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860520 -330.34384 -330.34384 478.99599 302.90629 -121.55287 1255.6346 -330.34384 0 860600 -330.35471 -330.35471 6.0434365 28.379715 21.682808 -31.932214 -330.35471 0 860700 -330.35476 -330.35476 -4.4629287 -6.027619 -3.9065367 -3.4546303 -330.35476 0 860800 -330.35476 -330.35476 1.6511903 3.2799063 0.22213057 1.4515339 -330.35476 0 860900 -330.35476 -330.35476 0.12726457 0.18014634 0.0018147733 0.1998326 -330.35476 0 861000 -330.35476 -330.35476 0.014583767 0.011562469 0.018415892 0.013772939 -330.35476 0 861098 -330.35476 -330.35476 0.00014773839 0.00059630881 -0.00020434782 5.1254164e-05 -330.35476 0 Loop time of 0.514916 on 1 procs for 578 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343842606 -330.354757045 -330.354757045 Force two-norm initial, final = 1.66458 8.40081e-07 Force max component initial, final = 1.55479 7.3868e-07 Final line search alpha, max atom move = 1 7.3868e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40698 | 0.40698 | 0.40698 | 0.0 | 79.04 Neigh | 0.041759 | 0.041759 | 0.041759 | 0.0 | 8.11 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.35 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.12 Other | | 0.04822 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861098 -330.25148 -330.25148 521.39822 221.03743 -75.997825 1419.1551 -330.25148 0 861100 -330.25274 -330.25274 -3.54549 58.279452 69.478831 -138.39475 -330.25274 0 861200 -330.26488 -330.26488 -13.686912 -9.631869 -20.289266 -11.139601 -330.26488 0 861300 -330.26489 -330.26489 -1.6086303 -0.21060938 -1.796907 -2.8183745 -330.26489 0 861400 -330.26489 -330.26489 0.006670836 0.085735273 1.2811374 -1.3468602 -330.26489 0 861500 -330.26489 -330.26489 -0.21773204 -0.78549729 1.0309751 -0.89867395 -330.26489 0 861600 -330.26489 -330.26489 0.0067388918 0.0058580447 0.0092507559 0.0051078749 -330.26489 0 861613 -330.26489 -330.26489 -0.028284577 -0.0095388543 -0.059472457 -0.015842421 -330.26489 0 Loop time of 0.414192 on 1 procs for 515 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251475485 -330.264892534 -330.264892534 Force two-norm initial, final = 1.84881 7.75455e-05 Force max component initial, final = 1.75785 7.3703e-05 Final line search alpha, max atom move = 1 7.3703e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33438 | 0.33438 | 0.33438 | 0.0 | 80.73 Neigh | 0.027275 | 0.027275 | 0.027275 | 0.0 | 6.59 Comm | 0.013421 | 0.013421 | 0.013421 | 0.0 | 3.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.11 Other | | 0.03854 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861613 -330.15303 -330.15303 533.0254 147.04472 -33.266015 1485.2975 -330.15303 0 861700 -330.16718 -330.16718 18.352684 36.979293 -2.2508426 20.329602 -330.16718 0 861800 -330.16723 -330.16723 0.8083098 0.018923545 1.8201818 0.58582408 -330.16723 0 861900 -330.16723 -330.16723 0.13489018 0.082690816 0.18667548 0.13530425 -330.16723 0 862000 -330.16723 -330.16723 -0.011062784 -0.012902587 -0.0072240871 -0.013061678 -330.16723 0 862074 -330.16723 -330.16723 -0.00068022431 -0.0023142468 -0.00082729963 0.0011008735 -330.16723 0 Loop time of 0.401041 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153033176 -330.167227477 -330.167227477 Force two-norm initial, final = 1.92027 3.39402e-06 Force max component initial, final = 1.84042 2.86933e-06 Final line search alpha, max atom move = 1 2.86933e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31573 | 0.31573 | 0.31573 | 0.0 | 78.73 Neigh | 0.035218 | 0.035218 | 0.035218 | 0.0 | 8.78 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03639 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 89 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 : 862074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862074 -330.05524 -330.05524 531.65886 98.693679 5.7369007 1490.546 -330.05524 0 862100 -330.06835 -330.06835 -113.71276 -112.78049 -87.523845 -140.83394 -330.06835 0 862200 -330.06896 -330.06896 0.27211479 0.011069518 -0.96091313 1.766188 -330.06896 0 862300 -330.06899 -330.06899 -0.48332759 0.09821883 -1.3759896 -0.17221204 -330.06899 0 862400 -330.06899 -330.06899 0.2407607 -0.56337943 0.87073254 0.41492897 -330.06899 0 862500 -330.06899 -330.06899 -0.070039869 0.023795107 0.044824917 -0.27873963 -330.06899 0 862600 -330.06899 -330.06899 -0.037619255 -0.035234278 -0.10121434 0.023590857 -330.06899 0 862700 -330.06899 -330.06899 -0.070661705 -0.040707536 -0.09311651 -0.078161068 -330.06899 0 862800 -330.06899 -330.06899 0.0004826523 -0.00014658943 -0.0018481492 0.0034426955 -330.06899 0 862900 -330.06899 -330.06899 1.6190626e-05 -3.8812519e-05 -0.00046105664 0.00054844104 -330.06899 0 863000 -330.06899 -330.06899 2.9778405e-07 -1.2807026e-06 2.5174203e-06 -3.4336564e-07 -330.06899 0 863040 -330.06899 -330.06899 2.6328957e-07 3.208928e-07 1.7283181e-07 2.961441e-07 -330.06899 0 Loop time of 0.797499 on 1 procs for 966 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 = -330.055243413 -330.068992943 -330.068992943 Force two-norm initial, final = 1.92068 6.39093e-10 Force max component initial, final = 1.84761 3.98014e-10 Final line search alpha, max atom move = 1 3.98014e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66298 | 0.66298 | 0.66298 | 0.0 | 83.13 Neigh | 0.030888 | 0.030888 | 0.030888 | 0.0 | 3.87 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 3.14 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.13 Other | | 0.07735 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 863040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863040 -329.96335 -329.96335 508.47666 60.475817 28.901078 1436.0531 -329.96335 0 863100 -329.97555 -329.97555 15.263104 33.152562 -2.0385184 14.67527 -329.97555 0 863200 -329.97569 -329.97569 0.80979743 -3.1647392 6.3140654 -0.71993387 -329.97569 0 863300 -329.97569 -329.97569 -0.74372334 -1.0149061 -0.27292491 -0.94333903 -329.97569 0 863400 -329.97569 -329.97569 0.07004995 -0.063268049 0.15829986 0.11511804 -329.97569 0 863500 -329.97569 -329.97569 -0.0040657335 0.00051601152 -0.0048487621 -0.00786445 -329.97569 0 863600 -329.97569 -329.97569 -0.00038216152 -0.0050600651 -0.00613075 0.010044331 -329.97569 0 863700 -329.97569 -329.97569 -5.1137288e-05 -0.00060254526 0.00013361609 0.00031551731 -329.97569 0 863800 -329.97569 -329.97569 1.9183299e-08 -1.8986166e-07 2.2955562e-07 1.7855942e-08 -329.97569 0 863864 -329.97569 -329.97569 -5.3810479e-09 1.1208094e-08 -1.6153907e-08 -1.1197331e-08 -329.97569 0 Loop time of 0.695933 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963352889 -329.975689682 -329.975689682 Force two-norm initial, final = 1.84735 8.0854e-11 Force max component initial, final = 1.78076 2.00391e-11 Final line search alpha, max atom move = 1 2.00391e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 82.18 Neigh | 0.034021 | 0.034021 | 0.034021 | 0.0 | 4.89 Comm | 0.022253 | 0.022253 | 0.022253 | 0.0 | 3.20 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.06679 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 863864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863864 -329.88026 -329.88026 462.56106 22.776071 38.76555 1326.1416 -329.88026 0 863900 -329.89026 -329.89026 -3.598455 -12.147055 5.7809696 -4.4292792 -329.89026 0 864000 -329.89057 -329.89057 1.8456634 3.5619125 0.17909361 1.7959842 -329.89057 0 864100 -329.89058 -329.89058 -0.38025511 -0.090194012 -0.67149762 -0.3790737 -329.89058 0 864200 -329.89058 -329.89058 -0.18936278 -0.17840219 -0.33069586 -0.058990288 -329.89058 0 864300 -329.89058 -329.89058 -0.022710098 -0.14997185 -0.060934646 0.1427762 -329.89058 0 864400 -329.89058 -329.89058 0.0039432559 0.0020775684 0.0061542209 0.0035979784 -329.89058 0 864500 -329.89058 -329.89058 -2.8017987e-05 -0.00092809244 0.0012775669 -0.00043352842 -329.89058 0 864557 -329.89058 -329.89058 6.1247119e-05 3.1783331e-05 0.00010678852 4.5169503e-05 -329.89058 0 Loop time of 0.583713 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88026432 -329.890576321 -329.890576321 Force two-norm initial, final = 1.70413 1.7403e-07 Force max component initial, final = 1.64511 1.32519e-07 Final line search alpha, max atom move = 1 1.32519e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47061 | 0.47061 | 0.47061 | 0.0 | 80.62 Neigh | 0.038264 | 0.038264 | 0.038264 | 0.0 | 6.56 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 3.18 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.11 Other | | 0.05547 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864557 -329.88385 -329.88385 35.526154 13.542697 -14.145908 107.18167 -329.88385 0 864600 -329.88391 -329.88391 -4.5460157 -1.9808429 -5.5388367 -6.1183676 -329.88391 0 864700 -329.88392 -329.88392 -0.0041103759 -0.026555838 0.010273577 0.0039511337 -329.88392 0 864800 -329.88392 -329.88392 -0.071943378 -0.2889331 0.094562053 -0.021459087 -329.88392 0 864900 -329.88392 -329.88392 0.0061548975 0.00042803926 0.030195044 -0.012158391 -329.88392 0 864950 -329.88392 -329.88392 -0.0013018508 -0.026408265 -0.015791646 0.038294359 -329.88392 0 Loop time of 0.330122 on 1 procs for 393 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 = -329.883849553 -329.883916442 -329.883916442 Force two-norm initial, final = 0.139183 6.21765e-05 Force max component initial, final = 0.13301 4.75217e-05 Final line search alpha, max atom move = 1 4.75217e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28182 | 0.28182 | 0.28182 | 0.0 | 85.37 Neigh | 0.0047939 | 0.0047939 | 0.0047939 | 0.0 | 1.45 Comm | 0.0099714 | 0.0099714 | 0.0099714 | 0.0 | 3.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.14 Other | | 0.03299 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 864950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864950 -329.80012 -329.80012 400.83271 -17.54368 31.958555 1188.0833 -329.80012 0 865000 -329.80798 -329.80798 -24.545324 -23.506643 13.691069 -63.820398 -329.80798 0 865100 -329.8082 -329.8082 0.27888605 1.1460983 1.816673 -2.1261131 -329.8082 0 865200 -329.80821 -329.80821 -0.46784905 -0.57120708 -1.0255135 0.19317341 -329.80821 0 865300 -329.80821 -329.80821 -0.38250122 -0.17188231 0.1511535 -1.1267749 -329.80821 0 865400 -329.80821 -329.80821 -0.29547985 -0.19744265 -0.32420275 -0.36479415 -329.80821 0 865500 -329.80821 -329.80821 0.014312337 0.017115794 -0.0031659667 0.028987183 -329.80821 0 865600 -329.80821 -329.80821 0.013004858 0.018957425 0.015304208 0.0047529421 -329.80821 0 865690 -329.80821 -329.80821 0.00010691218 -0.00054710667 -0.0013177123 0.0021855555 -329.80821 0 Loop time of 0.598372 on 1 procs for 740 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 = -329.800123527 -329.808211339 -329.808211339 Force two-norm initial, final = 1.526 3.38578e-06 Force max component initial, final = 1.47443 2.71196e-06 Final line search alpha, max atom move = 1 2.71196e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48382 | 0.48382 | 0.48382 | 0.0 | 80.86 Neigh | 0.039703 | 0.039703 | 0.039703 | 0.0 | 6.64 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 3.23 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.12 Other | | 0.05469 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865690 -329.73612 -329.73612 336.9205 -48.031357 30.162219 1028.6306 -329.73612 0 865700 -329.74137 -329.74137 -63.372914 -61.965964 -128.93047 0.77768861 -329.74137 0 865800 -329.74206 -329.74206 -1.463994 5.221942 -7.0206299 -2.5932942 -329.74206 0 865900 -329.74207 -329.74207 -0.48562216 0.95633939 -1.8412304 -0.57197546 -329.74207 0 866000 -329.74207 -329.74207 0.34300608 0.85801549 0.10830518 0.062697561 -329.74207 0 866100 -329.74207 -329.74207 0.066231761 0.24341087 0.061608413 -0.106324 -329.74207 0 866200 -329.74207 -329.74207 -0.00092165627 -0.001378305 -0.00030619575 -0.0010804681 -329.74207 0 866300 -329.74207 -329.74207 -2.1568544e-05 -1.8671917e-05 -2.1480754e-05 -2.4552963e-05 -329.74207 0 866307 -329.74207 -329.74207 1.9634622e-05 4.3319624e-05 3.7848371e-05 -2.226413e-05 -329.74207 0 Loop time of 0.551077 on 1 procs for 617 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.736117245 -329.742071823 -329.742071823 Force two-norm initial, final = 1.32216 7.69896e-08 Force max component initial, final = 1.27696 5.38009e-08 Final line search alpha, max atom move = 1 5.38009e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4446 | 0.4446 | 0.4446 | 0.0 | 80.68 Neigh | 0.036025 | 0.036025 | 0.036025 | 0.0 | 6.54 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.20 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.12 Other | | 0.05202 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866307 -329.68139 -329.68139 280.16345 -57.75274 33.010387 865.23269 -329.68139 0 866400 -329.68552 -329.68552 -15.796653 -21.289968 -36.892444 10.792452 -329.68552 0 866500 -329.68555 -329.68555 -0.52781417 -1.4721574 0.0086949354 -0.11998005 -329.68555 0 866600 -329.68555 -329.68555 -0.7311535 -1.4874379 -0.23366794 -0.47235464 -329.68555 0 866700 -329.68555 -329.68555 0.032015912 0.076292069 -0.02832145 0.048077119 -329.68555 0 866800 -329.68555 -329.68555 -0.10681472 -0.13927003 -0.14950511 -0.031669029 -329.68555 0 866900 -329.68555 -329.68555 3.9920575e-05 2.4437937e-05 0.00021895908 -0.00012363529 -329.68555 0 867000 -329.68555 -329.68555 -4.0307246e-05 -0.00014398013 -2.8765263e-05 5.1823652e-05 -329.68555 0 867100 -329.68555 -329.68555 -4.3562148e-07 -2.6542113e-07 -6.9025413e-07 -3.5118917e-07 -329.68555 0 867140 -329.68555 -329.68555 -1.403139e-07 -1.1203687e-07 -1.4284749e-07 -1.6605735e-07 -329.68555 0 Loop time of 0.72925 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.681387439 -329.685546063 -329.685546063 Force two-norm initial, final = 1.11335 3.06111e-10 Force max component initial, final = 1.07441 2.06185e-10 Final line search alpha, max atom move = 1 2.06185e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60413 | 0.60413 | 0.60413 | 0.0 | 82.84 Neigh | 0.031082 | 0.031082 | 0.031082 | 0.0 | 4.26 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 3.13 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.12 Other | | 0.07012 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867140 -329.6362 -329.6362 221.95154 -54.290396 31.681941 688.46308 -329.6362 0 867200 -329.63886 -329.63886 -1.7687939 6.6051901 -20.272807 8.3612351 -329.63886 0 867300 -329.6389 -329.6389 1.2415067 4.6143849 -4.146305 3.25644 -329.6389 0 867400 -329.6389 -329.6389 -0.10408674 0.049290435 -0.20313014 -0.15842053 -329.6389 0 867500 -329.6389 -329.6389 0.034575701 0.019906637 0.031797788 0.052022676 -329.6389 0 867600 -329.6389 -329.6389 -0.16512743 -0.23381288 -0.10050672 -0.16106268 -329.6389 0 867700 -329.6389 -329.6389 -0.0042382659 -0.0030347661 -0.012914719 0.0032346872 -329.6389 0 867800 -329.6389 -329.6389 -0.0029956664 0.017666888 0.0059385887 -0.032592476 -329.6389 0 867900 -329.6389 -329.6389 -2.989348e-05 -0.0010940233 -0.00020021976 0.0012045626 -329.6389 0 868000 -329.6389 -329.6389 -9.0154972e-05 -5.4846993e-05 -0.00010704296 -0.00010857496 -329.6389 0 868100 -329.6389 -329.6389 1.0501752e-07 9.366893e-07 -5.1003392e-07 -1.1160283e-07 -329.6389 0 868200 -329.6389 -329.6389 -6.1779502e-09 5.4576883e-09 9.2153756e-09 -3.3206914e-08 -329.6389 0 868215 -329.6389 -329.6389 -8.4282767e-09 -1.5797624e-09 -1.0919312e-08 -1.2785756e-08 -329.6389 0 Loop time of 0.901376 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636201879 -329.638901005 -329.638901005 Force two-norm initial, final = 0.887016 3.70332e-11 Force max component initial, final = 0.855106 1.58796e-11 Final line search alpha, max atom move = 1 1.58796e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74723 | 0.74723 | 0.74723 | 0.0 | 82.90 Neigh | 0.039379 | 0.039379 | 0.039379 | 0.0 | 4.37 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 3.10 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.03 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.12 Other | | 0.08544 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868215 -329.60103 -329.60103 173.51343 -31.418869 29.877342 522.08181 -329.60103 0 868300 -329.60257 -329.60257 -29.943795 -49.95786 -15.486952 -24.386573 -329.60257 0 868400 -329.6026 -329.6026 -0.21414237 -0.094995131 -0.26815304 -0.27927895 -329.6026 0 868500 -329.6026 -329.6026 -0.096413918 -0.11876129 -0.10951671 -0.060963756 -329.6026 0 868600 -329.6026 -329.6026 -0.08793557 -0.035884007 -0.10433596 -0.12358674 -329.6026 0 868700 -329.6026 -329.6026 -0.023453216 0.0088025932 -0.058364177 -0.020798064 -329.6026 0 868800 -329.6026 -329.6026 -0.02107146 -0.016074682 -0.05035905 0.0032193529 -329.6026 0 868822 -329.6026 -329.6026 -0.013459688 0.0003659573 -0.024177785 -0.016567237 -329.6026 0 Loop time of 0.512984 on 1 procs for 607 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 = -329.601029265 -329.602596098 -329.602596098 Force two-norm initial, final = 0.67226 4.04796e-05 Force max component initial, final = 0.64858 3.00397e-05 Final line search alpha, max atom move = 1 3.00397e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42699 | 0.42699 | 0.42699 | 0.0 | 83.24 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 3.96 Comm | 0.015804 | 0.015804 | 0.015804 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.04911 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868822 -329.57663 -329.57663 127.23212 0.53095013 23.689292 357.47611 -329.57663 0 868900 -329.57737 -329.57737 17.760481 24.717837 9.8023489 18.761256 -329.57737 0 869000 -329.57737 -329.57737 -0.28176837 -0.18528607 -0.14398491 -0.51603412 -329.57737 0 869100 -329.57737 -329.57737 -0.1095842 -0.23012548 0.089940094 -0.18856721 -329.57737 0 869200 -329.57737 -329.57737 0.0041652005 -0.014181218 0.038692983 -0.012016164 -329.57737 0 869300 -329.57737 -329.57737 0.00026733249 0.00012673905 -7.3082368e-06 0.00068256664 -329.57737 0 869376 -329.57737 -329.57737 -8.7867999e-05 -0.00024406393 -0.00045106299 0.00043152293 -329.57737 0 Loop time of 0.457216 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 = -329.576627401 -329.577373849 -329.577373849 Force two-norm initial, final = 0.459906 8.34073e-07 Force max component initial, final = 0.444161 5.60499e-07 Final line search alpha, max atom move = 1 5.60499e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38081 | 0.38081 | 0.38081 | 0.0 | 83.29 Neigh | 0.017174 | 0.017174 | 0.017174 | 0.0 | 3.76 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 3.09 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.13 Other | | 0.04438 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869376 -329.56388 -329.56388 73.906167 17.207061 13.532756 190.97868 -329.56388 0 869400 -329.56409 -329.56409 -8.1453804 -8.9850478 -1.1545304 -14.296563 -329.56409 0 869500 -329.5641 -329.5641 -0.0039551745 -0.63994067 0.79689969 -0.16882454 -329.5641 0 869600 -329.5641 -329.5641 -0.16220042 -0.07496401 -0.44075918 0.02912192 -329.5641 0 869700 -329.5641 -329.5641 -0.011451577 -0.019566552 -0.019601517 0.0048133369 -329.5641 0 869800 -329.5641 -329.5641 2.7282987e-05 -1.0347653e-06 -0.00015670384 0.00023958756 -329.5641 0 869831 -329.5641 -329.5641 2.1338011e-05 2.2664708e-05 5.3766921e-05 -1.2417597e-05 -329.5641 0 Loop time of 0.35242 on 1 procs for 455 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.563879271 -329.564101563 -329.564101563 Force two-norm initial, final = 0.247038 2.07932e-07 Force max component initial, final = 0.237317 6.68171e-08 Final line search alpha, max atom move = 1 6.68171e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29922 | 0.29922 | 0.29922 | 0.0 | 84.91 Neigh | 0.0081415 | 0.0081415 | 0.0081415 | 0.0 | 2.31 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 3.04 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.0338 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 869831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869831 -329.56331 -329.56331 4.9259586 2.4001212 -0.19541305 12.573168 -329.56331 0 869900 -329.56333 -329.56333 0.12422787 -0.10609024 -0.70828086 1.1870547 -329.56333 0 870000 -329.56333 -329.56333 0.33920297 -0.18893432 0.02532648 1.1812168 -329.56333 0 870100 -329.56333 -329.56333 0.17667978 0.14446001 0.30337396 0.082205388 -329.56333 0 870200 -329.56333 -329.56333 0.095823168 0.14927675 0.22445936 -0.086266609 -329.56333 0 870300 -329.56333 -329.56333 0.044644031 0.07086218 0.085482097 -0.022412184 -329.56333 0 870400 -329.56333 -329.56333 0.052848441 0.10675113 -0.031122235 0.082916423 -329.56333 0 870500 -329.56333 -329.56333 0.02605132 0.040308533 0.042628678 -0.0047832527 -329.56333 0 870600 -329.56333 -329.56333 0.014469659 0.011982415 0.015655796 0.015770766 -329.56333 0 870700 -329.56333 -329.56333 0.00097472126 -0.0024386006 0.0019630567 0.0033997076 -329.56333 0 870800 -329.56333 -329.56333 0.00060544036 -0.00015317321 0.00099695343 0.00097254086 -329.56333 0 870900 -329.56333 -329.56333 3.2490323e-06 1.0684232e-05 6.4305827e-07 -1.5801932e-06 -329.56333 0 870965 -329.56333 -329.56333 -1.3647882e-06 2.1981917e-07 -2.8562432e-06 -1.4579404e-06 -329.56333 0 Loop time of 0.946461 on 1 procs for 1134 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.563314836 -329.563330539 -329.563330539 Force two-norm initial, final = 0.0233558 4.00596e-09 Force max component initial, final = 0.0156249 3.54953e-09 Final line search alpha, max atom move = 1 3.54953e-09 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81447 | 0.81447 | 0.81447 | 0.0 | 86.05 Neigh | 0.0067463 | 0.0067463 | 0.0067463 | 0.0 | 0.71 Comm | 0.028189 | 0.028189 | 0.028189 | 0.0 | 2.98 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.12 Other | | 0.09567 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870965 -329.57493 -329.57493 -64.052727 -16.088418 -14.549734 -161.52003 -329.57493 0 871000 -329.5751 -329.5751 1.8067288 -1.4625509 3.3106124 3.5721251 -329.5751 0 871100 -329.5751 -329.5751 1.0182987 2.095538 -0.7643124 1.7236704 -329.5751 0 871200 -329.5751 -329.5751 0.21908757 -0.10251368 0.31429113 0.44548524 -329.5751 0 871300 -329.5751 -329.5751 0.40186358 0.22675279 0.88312486 0.095713085 -329.5751 0 871400 -329.5751 -329.5751 0.11618129 0.18535717 -0.041347193 0.2045339 -329.5751 0 871500 -329.5751 -329.5751 0.056514918 0.020908857 0.11805541 0.03058049 -329.5751 0 871518 -329.5751 -329.5751 0.0056712254 0.010639089 0.0021169071 0.0042576804 -329.5751 0 Loop time of 0.47188 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.574933261 -329.575103994 -329.575103994 Force two-norm initial, final = 0.209563 1.78869e-05 Force max component initial, final = 0.200725 1.32207e-05 Final line search alpha, max atom move = 1 1.32207e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39502 | 0.39502 | 0.39502 | 0.0 | 83.71 Neigh | 0.015345 | 0.015345 | 0.015345 | 0.0 | 3.25 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 3.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04624 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 871518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871518 -329.59831 -329.59831 -117.81182 -6.2472907 -26.540142 -320.64803 -329.59831 0 871600 -329.59895 -329.59895 2.696704 3.0390351 2.7017105 2.3493663 -329.59895 0 871700 -329.59896 -329.59896 -0.3272812 -0.26146995 -0.4511725 -0.26920116 -329.59896 0 871800 -329.59896 -329.59896 -0.25539633 -0.056001987 -0.44367591 -0.26651109 -329.59896 0 871900 -329.59896 -329.59896 -0.46809728 -0.29540888 -1.0362123 -0.072670693 -329.59896 0 872000 -329.59896 -329.59896 -0.10719511 -0.060376025 -0.16082439 -0.10038492 -329.59896 0 872100 -329.59896 -329.59896 -0.13769971 -0.23782776 -0.0054710528 -0.16980032 -329.59896 0 872200 -329.59896 -329.59896 -0.042567058 -0.081971113 0.015439826 -0.061169887 -329.59896 0 872265 -329.59896 -329.59896 0.0086793237 0.00651942 0.021744709 -0.0022261578 -329.59896 0 Loop time of 0.625087 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.598313561 -329.598957547 -329.598957547 Force two-norm initial, final = 0.413177 4.11605e-05 Force max component initial, final = 0.398453 2.70186e-05 Final line search alpha, max atom move = 1 2.70186e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52358 | 0.52358 | 0.52358 | 0.0 | 83.76 Neigh | 0.020004 | 0.020004 | 0.020004 | 0.0 | 3.20 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.10 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.12 Other | | 0.06124 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 872265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872265 -329.6327 -329.6327 -159.47053 23.046167 -33.528633 -467.92911 -329.6327 0 872300 -329.63403 -329.63403 -6.4945219 -1.1676795 -11.259281 -7.056605 -329.63403 0 872400 -329.63409 -329.63409 -3.5689856 -4.3297512 -2.9063901 -3.4708155 -329.63409 0 872500 -329.63409 -329.63409 0.49843744 1.2987891 0.024743802 0.1717794 -329.63409 0 872600 -329.63409 -329.63409 0.2502553 0.61839827 0.092607664 0.039759962 -329.63409 0 872700 -329.63409 -329.63409 -0.31473607 -0.076236141 -0.45013526 -0.41783681 -329.63409 0 872800 -329.63409 -329.63409 -0.089256354 0.062025695 -0.18128051 -0.14851424 -329.63409 0 872900 -329.63409 -329.63409 -0.055239294 0.010948607 -0.02674995 -0.14991654 -329.63409 0 873000 -329.63409 -329.63409 -0.033158922 -0.06212815 0.048231475 -0.085580093 -329.63409 0 873100 -329.63409 -329.63409 -0.024599034 -0.12128725 -0.05699327 0.10448342 -329.63409 0 873200 -329.63409 -329.63409 0.0037715358 0.0092535096 0.022803629 -0.020742531 -329.63409 0 873260 -329.63409 -329.63409 0.0019900579 0.0043731105 0.0030234983 -0.0014264352 -329.63409 0 Loop time of 0.816777 on 1 procs for 995 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 = -329.632699966 -329.634093789 -329.634093789 Force two-norm initial, final = 0.602885 7.02465e-06 Force max component initial, final = 0.581408 5.43249e-06 Final line search alpha, max atom move = 1 5.43249e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68905 | 0.68905 | 0.68905 | 0.0 | 84.36 Neigh | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.81 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 3.07 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.13 Other | | 0.0785 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873260 -329.67746 -329.67746 -199.65658 45.859062 -34.932211 -609.89658 -329.67746 0 873300 -329.67981 -329.67981 -16.534421 -5.5997355 43.626086 -87.629613 -329.67981 0 873400 -329.67988 -329.67988 0.14285021 0.20788372 -0.05411392 0.27478082 -329.67988 0 873500 -329.67988 -329.67988 0.026449236 -0.10455366 -0.038033141 0.2219345 -329.67988 0 873600 -329.67988 -329.67988 -0.0053975392 0.050703419 -0.0093712408 -0.057524796 -329.67988 0 873668 -329.67988 -329.67988 0.036696237 0.019049574 0.058088402 0.032950736 -329.67988 0 Loop time of 0.346491 on 1 procs for 408 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 = -329.677462539 -329.67988075 -329.67988075 Force two-norm initial, final = 0.786087 0.000101729 Force max component initial, final = 0.757689 7.21537e-05 Final line search alpha, max atom move = 1 7.21537e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27725 | 0.27725 | 0.27725 | 0.0 | 80.02 Neigh | 0.026741 | 0.026741 | 0.026741 | 0.0 | 7.72 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 3.16 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.11 Other | | 0.03107 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873668 -329.73238 -329.73238 -244.53246 51.529596 -32.335762 -752.79122 -329.73238 0 873700 -329.73599 -329.73599 11.080331 22.235729 0.34315443 10.66211 -329.73599 0 873800 -329.73613 -329.73613 2.7260638 1.4566064 1.2785104 5.4430745 -329.73613 0 873900 -329.73613 -329.73613 0.099643494 0.29366058 0.38057017 -0.37530027 -329.73613 0 874000 -329.73613 -329.73613 0.17548781 -0.080303814 0.4555832 0.15118403 -329.73613 0 874100 -329.73613 -329.73613 0.10295452 -0.033814516 0.13679968 0.2058784 -329.73613 0 874118 -329.73613 -329.73613 -0.08884457 -0.047317262 -0.10064258 -0.11857386 -329.73613 0 Loop time of 0.407335 on 1 procs for 450 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 = -329.732381169 -329.736132415 -329.736132415 Force two-norm initial, final = 0.968742 0.000208613 Force max component initial, final = 0.935028 0.000147291 Final line search alpha, max atom move = 1 0.000147291 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32492 | 0.32492 | 0.32492 | 0.0 | 79.77 Neigh | 0.030661 | 0.030661 | 0.030661 | 0.0 | 7.53 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 3.22 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.11 Other | | 0.03808 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874118 -329.79765 -329.79765 -296.94937 38.050196 -31.743117 -897.15518 -329.79765 0 874200 -329.80297 -329.80297 20.297143 24.223679 17.265186 19.402563 -329.80297 0 874300 -329.80303 -329.80303 1.5078784 3.1312164 -0.64473339 2.0371523 -329.80303 0 874400 -329.80303 -329.80303 1.0911512 3.5859228 -1.230229 0.91775991 -329.80303 0 874500 -329.80304 -329.80304 0.32434227 -0.07724106 0.97752454 0.072743312 -329.80304 0 874600 -329.80304 -329.80304 0.16363849 0.29218503 0.19629153 0.0024389042 -329.80304 0 874700 -329.80304 -329.80304 0.024339685 0.01953771 0.044800517 0.0086808284 -329.80304 0 874800 -329.80304 -329.80304 0.002350336 -0.0033599566 0.0070489454 0.0033620193 -329.80304 0 874900 -329.80304 -329.80304 6.7111119e-06 1.7883575e-05 -1.8064259e-05 2.031402e-05 -329.80304 0 874906 -329.80304 -329.80304 7.3735158e-07 2.1834274e-05 -2.7101613e-06 -1.6912058e-05 -329.80304 0 Loop time of 0.697779 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797651441 -329.803039234 -329.803039234 Force two-norm initial, final = 1.15196 3.76584e-08 Force max component initial, final = 1.11408 2.71019e-08 Final line search alpha, max atom move = 1 2.71019e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.562 | 0.562 | 0.562 | 0.0 | 80.54 Neigh | 0.047594 | 0.047594 | 0.047594 | 0.0 | 6.82 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 3.23 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.06467 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874906 -329.87372 -329.87372 -348.66323 12.009307 -30.649832 -1027.3492 -329.87372 0 875000 -329.88099 -329.88099 -6.5006026 -20.487691 0.37627109 0.60961178 -329.88099 0 875100 -329.88101 -329.88101 -0.045836945 -0.041963427 -0.0082382727 -0.087309136 -329.88101 0 875200 -329.88102 -329.88102 0.76634227 0.74925013 0.45533805 1.0944386 -329.88102 0 875300 -329.88102 -329.88102 0.35694513 0.38453259 0.32389862 0.36240417 -329.88102 0 875400 -329.88102 -329.88102 0.0093324508 0.03082968 -0.0065623468 0.0037300194 -329.88102 0 875500 -329.88102 -329.88102 5.8249346e-06 -0.00013380499 0.00018807828 -3.6798489e-05 -329.88102 0 875600 -329.88102 -329.88102 1.3486304e-06 -1.3758952e-06 -1.7090889e-06 7.1308753e-06 -329.88102 0 875700 -329.88102 -329.88102 -1.7905005e-07 -3.098964e-07 -9.0896527e-08 -1.3635723e-07 -329.88102 0 875800 -329.88102 -329.88102 2.2407168e-09 2.1182841e-09 3.4965126e-09 1.1073535e-09 -329.88102 0 875823 -329.88102 -329.88102 -6.5572375e-09 -4.5612425e-09 -4.5549187e-09 -1.0555551e-08 -329.88102 0 Loop time of 0.774567 on 1 procs for 917 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873723421 -329.881015621 -329.881015621 Force two-norm initial, final = 1.31794 1.55342e-11 Force max component initial, final = 1.27539 1.31059e-11 Final line search alpha, max atom move = 1 1.31059e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63945 | 0.63945 | 0.63945 | 0.0 | 82.56 Neigh | 0.037347 | 0.037347 | 0.037347 | 0.0 | 4.82 Comm | 0.024041 | 0.024041 | 0.024041 | 0.0 | 3.10 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.12 Other | | 0.07263 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 89 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 : 875823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875823 -329.96095 -329.96095 -393.16792 -21.220367 -28.973498 -1129.3099 -329.96095 0 875900 -329.97004 -329.97004 -2.6298922 -6.9784392 -0.097625632 -0.81361167 -329.97004 0 876000 -329.97012 -329.97012 -0.88186009 -1.0489181 -1.6292094 0.032547161 -329.97012 0 876100 -329.97012 -329.97012 -2.9214776 -2.191304 -0.079203109 -6.4939257 -329.97012 0 876200 -329.97012 -329.97012 -0.17781974 -0.56400826 -0.41547876 0.4460278 -329.97012 0 876300 -329.97012 -329.97012 -0.0013809573 0.01297046 0.20006548 -0.21717882 -329.97012 0 876400 -329.97012 -329.97012 0.13615065 0.14996288 0.080446443 0.17804263 -329.97012 0 876500 -329.97012 -329.97012 0.007669013 -0.022377948 0.0073623637 0.038022623 -329.97012 0 876559 -329.97012 -329.97012 -0.010433951 -0.0097328196 -0.011547135 -0.010021897 -329.97012 0 Loop time of 0.668739 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 = energy tolerance Energy initial, next-to-last, final = -329.960951811 -329.970120489 -329.970120489 Force two-norm initial, final = 1.45002 2.27023e-05 Force max component initial, final = 1.4015 1.43251e-05 Final line search alpha, max atom move = 1 1.43251e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54713 | 0.54713 | 0.54713 | 0.0 | 81.82 Neigh | 0.035969 | 0.035969 | 0.035969 | 0.0 | 5.38 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.13 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06374 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876559 -330.0583 -330.0583 -424.93432 -54.988452 -25.163286 -1194.6512 -330.0583 0 876600 -330.06857 -330.06857 11.012987 39.207812 -23.099997 16.931147 -330.06857 0 876700 -330.06898 -330.06898 -2.3301667 40.16951 -32.805685 -14.354325 -330.06898 0 876800 -330.06904 -330.06904 -0.19578557 -0.043091055 -0.22458674 -0.31967891 -330.06904 0 876900 -330.06904 -330.06904 0.57597278 0.63960214 0.27057068 0.81774553 -330.06904 0 877000 -330.06904 -330.06904 0.0099230781 -0.030228252 0.019039733 0.040957753 -330.06904 0 877020 -330.06904 -330.06904 0.0097199401 0.013714374 0.011207316 0.0042381303 -330.06904 0 Loop time of 0.410986 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 = -330.058300466 -330.069042785 -330.069042785 Force two-norm initial, final = 1.53714 2.73585e-05 Force max component initial, final = 1.48205 1.7004e-05 Final line search alpha, max atom move = 1 1.7004e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31262 | 0.31262 | 0.31262 | 0.0 | 76.07 Neigh | 0.048206 | 0.048206 | 0.048206 | 0.0 | 11.73 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 3.40 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.11 Other | | 0.03567 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 129 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 : 877020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877020 -330.16249 -330.16249 -430.8116 -76.87262 -6.2049615 -1209.3572 -330.16249 0 877100 -330.17393 -330.17393 -24.791301 -1.4775098 -1.4864626 -71.409932 -330.17393 0 877200 -330.17411 -330.17411 -4.8781215 -6.489932 4.8138158 -12.958248 -330.17411 0 877300 -330.17412 -330.17412 -1.4511595 -3.952712 0.66500108 -1.0657676 -330.17412 0 877400 -330.17412 -330.17412 3.7884294 2.4633136 5.1162127 3.785762 -330.17412 0 877500 -330.17412 -330.17412 0.17215593 -0.5511766 -0.88358083 1.9512252 -330.17412 0 877600 -330.17412 -330.17412 -0.016212499 -0.084826024 0.02241299 0.013775537 -330.17412 0 877700 -330.17412 -330.17412 -0.0079495656 -0.0023333367 -0.015410308 -0.0061050521 -330.17412 0 877744 -330.17412 -330.17412 -0.00012365326 -0.00021512933 -0.0002183245 6.2494059e-05 -330.17412 0 Loop time of 0.668137 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 = energy tolerance Energy initial, next-to-last, final = -330.162492866 -330.174124572 -330.174124572 Force two-norm initial, final = 1.55966 5.43461e-07 Force max component initial, final = 1.49972 2.70638e-07 Final line search alpha, max atom move = 1 2.70638e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51061 | 0.51061 | 0.51061 | 0.0 | 76.42 Neigh | 0.075543 | 0.075543 | 0.075543 | 0.0 | 11.31 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 3.38 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.11 Other | | 0.05854 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877744 -330.26758 -330.26758 -407.78398 -92.272306 32.882494 -1163.9621 -330.26758 0 877800 -330.27891 -330.27891 7.4759595 -56.762291 89.021075 -9.830905 -330.27891 0 877900 -330.27926 -330.27926 -1.8323254 -5.345512 0.70198327 -0.85344735 -330.27926 0 878000 -330.27926 -330.27926 -1.1701174 0.4805146 -2.3122409 -1.6786259 -330.27926 0 878100 -330.27926 -330.27926 -0.420889 -0.66420507 -0.1239212 -0.47454072 -330.27926 0 878200 -330.27926 -330.27926 0.017724268 -0.027637575 0.053649931 0.027160447 -330.27926 0 878300 -330.27926 -330.27926 0.018367483 0.0083910029 0.018728729 0.027982717 -330.27926 0 878400 -330.27926 -330.27926 0.0067550848 0.00046673842 0.014246048 0.0055524682 -330.27926 0 878500 -330.27926 -330.27926 0.00073015083 -0.0055072296 -0.0061477221 0.013845404 -330.27926 0 878600 -330.27926 -330.27926 2.6116385e-06 -6.9869125e-05 2.8174584e-06 7.4886582e-05 -330.27926 0 878622 -330.27926 -330.27926 2.2572418e-07 3.1244827e-06 -2.812303e-06 3.6499287e-07 -330.27926 0 Loop time of 0.758198 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267580108 -330.279259831 -330.279259831 Force two-norm initial, final = 1.50593 8.3997e-09 Force max component initial, final = 1.4429 3.87112e-09 Final line search alpha, max atom move = 1 3.87112e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62102 | 0.62102 | 0.62102 | 0.0 | 81.91 Neigh | 0.04022 | 0.04022 | 0.04022 | 0.0 | 5.30 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 3.13 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.13 Other | | 0.07208 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 91 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 : 878622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878622 -330.36599 -330.36599 -375.2735 -130.37356 69.055979 -1064.5029 -330.36599 0 878700 -330.37645 -330.37645 23.551014 -8.5286822 53.663991 25.517734 -330.37645 0 878800 -330.37658 -330.37658 -0.5182442 -0.790326 -0.87794866 0.11354205 -330.37658 0 878900 -330.37658 -330.37658 -0.096646842 0.73990607 -0.23182032 -0.79802627 -330.37658 0 879000 -330.37658 -330.37658 0.0038499016 0.0092156433 -0.0023268889 0.0046609505 -330.37658 0 879100 -330.37658 -330.37658 -0.0063327189 -0.020043526 0.0002391387 0.00080623084 -330.37658 0 879108 -330.37658 -330.37658 -9.4244647e-05 -0.0051456188 0.0096461106 -0.0047832258 -330.37658 0 Loop time of 0.44611 on 1 procs for 486 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 = -330.365994591 -330.376580331 -330.376580331 Force two-norm initial, final = 1.38666 1.51438e-05 Force max component initial, final = 1.31917 1.19486e-05 Final line search alpha, max atom move = 1 1.19486e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34458 | 0.34458 | 0.34458 | 0.0 | 77.24 Neigh | 0.046445 | 0.046445 | 0.046445 | 0.0 | 10.41 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 3.35 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.03958 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879108 -330.44946 -330.44946 -311.88259 -170.5301 110.5376 -875.65526 -330.44946 0 879200 -330.45746 -330.45746 -4.8201355 6.3751964 -10.34614 -10.489463 -330.45746 0 879300 -330.45753 -330.45753 -0.2678331 -0.34348579 -0.33362908 -0.12638444 -330.45753 0 879400 -330.45753 -330.45753 -0.37446971 -0.37152585 -0.66150966 -0.090373639 -330.45753 0 879500 -330.45753 -330.45753 0.058247519 0.038326778 0.076299565 0.060116213 -330.45753 0 879600 -330.45753 -330.45753 0.00029132739 0.00046677972 0.00066980147 -0.00026259903 -330.45753 0 879700 -330.45753 -330.45753 2.9159024e-05 -6.8268057e-06 6.5102288e-05 2.9201589e-05 -330.45753 0 879800 -330.45753 -330.45753 5.4213532e-06 3.7256219e-06 6.8176881e-06 5.7207495e-06 -330.45753 0 879885 -330.45753 -330.45753 -1.821062e-09 7.5555847e-09 -2.4860968e-09 -1.0532674e-08 -330.45753 0 Loop time of 0.671647 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.449457584 -330.457530797 -330.457530797 Force two-norm initial, final = 1.16029 2.52535e-11 Force max component initial, final = 1.08482 1.30526e-11 Final line search alpha, max atom move = 1 1.30526e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5513 | 0.5513 | 0.5513 | 0.0 | 82.08 Neigh | 0.034975 | 0.034975 | 0.034975 | 0.0 | 5.21 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 3.13 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.06336 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879885 -330.51029 -330.51029 -206.03012 -190.00892 152.12094 -580.20237 -330.51029 0 879900 -330.5137 -330.5137 -193.76188 -214.43177 -164.09775 -202.75612 -330.5137 0 880000 -330.51447 -330.51447 -7.0639242 -14.806171 -17.573153 11.187551 -330.51447 0 880100 -330.51453 -330.51453 -0.36900625 -0.056366328 -0.68686593 -0.36378648 -330.51453 0 880200 -330.51453 -330.51453 -0.40251482 -0.26905123 -0.71485087 -0.22364237 -330.51453 0 880300 -330.51453 -330.51453 -0.13491668 -0.18550138 -0.30462979 0.085381143 -330.51453 0 880400 -330.51453 -330.51453 -0.18010454 0.20095705 -0.25765391 -0.48361676 -330.51453 0 880500 -330.51453 -330.51453 0.33209032 0.27933825 0.13280287 0.58412984 -330.51453 0 880600 -330.51453 -330.51453 0.0005528956 0.0058801252 -0.0071126258 0.0028911875 -330.51453 0 880700 -330.51453 -330.51453 -0.0036945278 -0.0044635649 -0.0024679984 -0.0041520202 -330.51453 0 880800 -330.51453 -330.51453 -1.3446458e-06 -6.1523828e-06 -9.991144e-06 1.2109589e-05 -330.51453 0 880900 -330.51453 -330.51453 1.8264814e-07 -1.4159166e-07 5.5458793e-07 1.3494815e-07 -330.51453 0 881000 -330.51453 -330.51453 7.3096962e-09 -4.3986821e-09 2.7047699e-08 -7.1992853e-10 -330.51453 0 881012 -330.51453 -330.51453 5.1825077e-09 1.7633579e-08 5.1067327e-09 -7.1927881e-09 -330.51453 0 Loop time of 0.9312 on 1 procs for 1127 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510294547 -330.514531564 -330.514531564 Force two-norm initial, final = 0.810711 2.92826e-11 Force max component initial, final = 0.718613 2.18373e-11 Final line search alpha, max atom move = 1 2.18373e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77195 | 0.77195 | 0.77195 | 0.0 | 82.90 Neigh | 0.041184 | 0.041184 | 0.041184 | 0.0 | 4.42 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.06 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.03 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.12 Other | | 0.08815 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881012 -330.54397 -330.54397 -82.192327 -186.44533 186.63229 -246.76394 -330.54397 0 881100 -330.54491 -330.54491 -0.74645636 -3.1524305 2.1323621 -1.2193008 -330.54491 0 881200 -330.54491 -330.54491 -2.9505312 -1.0411965 -4.0551515 -3.7552456 -330.54491 0 881300 -330.54491 -330.54491 -2.1157904 -2.8024046 0.59832212 -4.1432886 -330.54491 0 881400 -330.54492 -330.54492 -0.29058314 -0.37492728 -0.48063785 -0.016184278 -330.54492 0 881500 -330.54492 -330.54492 -0.010752935 -0.023917693 -0.011758955 0.0034178422 -330.54492 0 881600 -330.54492 -330.54492 0.011295193 0.058265316 -0.017399616 -0.0069801193 -330.54492 0 881605 -330.54492 -330.54492 -0.0027298503 -0.0083389235 0.0016626727 -0.0015133002 -330.54492 0 Loop time of 0.495721 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 = -330.543967854 -330.544918233 -330.544918233 Force two-norm initial, final = 0.458702 2.89045e-05 Force max component initial, final = 0.305574 1.03274e-05 Final line search alpha, max atom move = 1 1.03274e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4133 | 0.4133 | 0.4133 | 0.0 | 83.37 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.97 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 3.08 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.04678 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 881605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881605 -330.55155 -330.55155 -11.973643 -204.65397 210.07368 -41.340636 -330.55155 0 881700 -330.55167 -330.55167 -1.1676464 -1.4202222 -2.3427057 0.25998875 -330.55167 0 881800 -330.55167 -330.55167 0.230867 0.28857126 -0.077106637 0.48113638 -330.55167 0 881900 -330.55167 -330.55167 0.031047804 -0.037529797 -0.0017812261 0.13245443 -330.55167 0 882000 -330.55167 -330.55167 0.00021049555 0.0018261256 -0.00026672312 -0.00092791583 -330.55167 0 882100 -330.55167 -330.55167 1.113451e-06 7.0755362e-05 0.00049510776 -0.00056252277 -330.55167 0 882200 -330.55167 -330.55167 -5.5069497e-08 -4.5047896e-08 1.5730296e-07 -2.7746356e-07 -330.55167 0 882300 -330.55167 -330.55167 -2.0525472e-07 -1.8772835e-07 -3.076989e-07 -1.2033689e-07 -330.55167 0 882387 -330.55167 -330.55167 2.2730867e-09 2.7841886e-09 3.0797192e-09 9.553523e-10 -330.55167 0 Loop time of 0.631407 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.551553824 -330.551671414 -330.551671414 Force two-norm initial, final = 0.36745 7.9699e-12 Force max component initial, final = 0.260119 3.81218e-12 Final line search alpha, max atom move = 1 3.81218e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54582 | 0.54582 | 0.54582 | 0.0 | 86.44 Neigh | 0.0040271 | 0.0040271 | 0.0040271 | 0.0 | 0.64 Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 2.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.06207 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 882387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882387 -330.53874 -330.53874 28.175415 -227.67047 221.11156 91.085156 -330.53874 0 882400 -330.53893 -330.53893 3.8857218 2.8837826 0.83802626 7.9353565 -330.53893 0 882500 -330.53894 -330.53894 0.10707606 0.0087822448 0.094991208 0.21745471 -330.53894 0 882600 -330.53894 -330.53894 0.05144451 0.068092793 0.15929629 -0.07305555 -330.53894 0 882700 -330.53894 -330.53894 0.08482435 0.068907697 -0.011057715 0.19662307 -330.53894 0 882800 -330.53894 -330.53894 -0.019296573 0.0079488861 -0.050709933 -0.015128671 -330.53894 0 882900 -330.53894 -330.53894 -0.040605706 -0.0088398065 -0.072575259 -0.040402051 -330.53894 0 882918 -330.53894 -330.53894 -0.0016570086 -0.003663353 0.0040124108 -0.0053200837 -330.53894 0 Loop time of 0.428182 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 = -330.538738103 -330.538944657 -330.538944657 Force two-norm initial, final = 0.410714 1.28321e-05 Force max component initial, final = 0.281904 6.58707e-06 Final line search alpha, max atom move = 1 6.58707e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36664 | 0.36664 | 0.36664 | 0.0 | 85.63 Neigh | 0.0069399 | 0.0069399 | 0.0069399 | 0.0 | 1.62 Comm | 0.012709 | 0.012709 | 0.012709 | 0.0 | 2.97 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.13 Other | | 0.04122 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 882918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882918 -330.51138 -330.51138 71.780462 -231.79889 228.50211 218.63816 -330.51138 0 883000 -330.51202 -330.51202 4.5511059 14.148176 -9.4523021 8.9574434 -330.51202 0 883100 -330.51202 -330.51202 0.27584421 0.025488305 0.57012836 0.23191596 -330.51202 0 883200 -330.51202 -330.51202 0.01476726 0.010539218 -0.056427437 0.090189999 -330.51202 0 883300 -330.51202 -330.51202 0.0004131625 0.00013422309 0.00035596056 0.00074930384 -330.51202 0 883400 -330.51202 -330.51202 -2.4773178e-06 -3.2135096e-06 -1.8889775e-06 -2.3294663e-06 -330.51202 0 883500 -330.51202 -330.51202 -1.2334911e-08 -1.0619313e-08 -1.7822188e-08 -8.5632305e-09 -330.51202 0 883575 -330.51202 -330.51202 -1.3043508e-08 -3.2662097e-08 4.0444693e-09 -1.0512898e-08 -330.51202 0 Loop time of 0.546228 on 1 procs for 657 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 = -330.511382821 -330.512021275 -330.512021275 Force two-norm initial, final = 0.493448 4.30931e-11 Force max component initial, final = 0.287023 4.04595e-11 Final line search alpha, max atom move = 1 4.04595e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46187 | 0.46187 | 0.46187 | 0.0 | 84.56 Neigh | 0.014354 | 0.014354 | 0.014354 | 0.0 | 2.63 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.01 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05274 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 883575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883575 -330.47564 -330.47564 102.74161 -217.97696 222.57907 303.62272 -330.47564 0 883600 -330.47659 -330.47659 -7.3400596 -11.548971 11.214584 -21.685791 -330.47659 0 883700 -330.47666 -330.47666 0.93515946 -0.8695607 2.3198033 1.3552358 -330.47666 0 883800 -330.47666 -330.47666 0.63062823 2.2303459 0.42304909 -0.76151031 -330.47666 0 883900 -330.47666 -330.47666 0.95365331 2.0342662 1.1142836 -0.28758987 -330.47666 0 884000 -330.47666 -330.47666 0.18052638 0.34752201 -0.14323708 0.33729421 -330.47666 0 884100 -330.47666 -330.47666 0.0054947063 0.0061024522 0.0093728418 0.0010088249 -330.47666 0 884200 -330.47666 -330.47666 0.011492231 0.020870475 -0.0053438207 0.018950038 -330.47666 0 884279 -330.47666 -330.47666 -7.7977808e-05 -0.0056205168 0.0020596386 0.0033269448 -330.47666 0 Loop time of 0.618425 on 1 procs for 704 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 = -330.475637563 -330.476659388 -330.476659388 Force two-norm initial, final = 0.551858 8.54609e-06 Force max component initial, final = 0.375978 6.96255e-06 Final line search alpha, max atom move = 1 6.96255e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50696 | 0.50696 | 0.50696 | 0.0 | 81.98 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 5.28 Comm | 0.01942 | 0.01942 | 0.01942 | 0.0 | 3.14 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.0585 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884279 -330.43728 -330.43728 113.69216 -185.32327 198.98195 327.4178 -330.43728 0 884300 -330.43829 -330.43829 -7.393751 -7.6259929 -17.870234 3.3149742 -330.43829 0 884400 -330.43838 -330.43838 -1.7208507 -1.0097221 -3.3187575 -0.83407265 -330.43838 0 884500 -330.43838 -330.43838 0.26124409 0.16588571 0.37154265 0.2463039 -330.43838 0 884600 -330.43838 -330.43838 -0.038627356 0.015051298 -0.037510196 -0.093423171 -330.43838 0 884700 -330.43838 -330.43838 -0.0075692162 -0.0077327737 -0.0089642452 -0.0060106298 -330.43838 0 884800 -330.43838 -330.43838 -0.00013431338 -0.00019801792 -0.00024243194 3.7509737e-05 -330.43838 0 884900 -330.43838 -330.43838 -3.3715404e-06 -1.3268148e-05 -8.966974e-06 1.2120501e-05 -330.43838 0 885000 -330.43838 -330.43838 3.6438001e-07 3.0601997e-07 3.934154e-07 3.9370465e-07 -330.43838 0 885100 -330.43838 -330.43838 -1.2585457e-08 -7.6355542e-09 -1.7631688e-08 -1.248913e-08 -330.43838 0 885110 -330.43838 -330.43838 -2.939365e-09 -4.0925178e-09 -7.710102e-09 2.9845248e-09 -330.43838 0 Loop time of 0.695075 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437284691 -330.438380083 -330.438380083 Force two-norm initial, final = 0.542507 1.65748e-11 Force max component initial, final = 0.405468 9.54754e-12 Final line search alpha, max atom move = 1 9.54754e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58306 | 0.58306 | 0.58306 | 0.0 | 83.88 Neigh | 0.02275 | 0.02275 | 0.02275 | 0.0 | 3.27 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 3.04 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.12 Other | | 0.06714 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 885110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885110 -330.40114 -330.40114 110.4685 -127.76717 161.47252 297.70015 -330.40114 0 885200 -330.40204 -330.40204 -0.55940214 -4.5013455 1.6732351 1.149904 -330.40204 0 885300 -330.40205 -330.40205 0.26648532 1.0990267 0.064258968 -0.36382973 -330.40205 0 885400 -330.40205 -330.40205 -0.014491149 -0.017073482 -0.046205955 0.01980599 -330.40205 0 885500 -330.40205 -330.40205 0.00043948065 -0.00081105099 -0.00010408088 0.0022335738 -330.40205 0 885600 -330.40205 -330.40205 5.4988613e-05 3.1001243e-05 -0.00027069962 0.00040466422 -330.40205 0 885700 -330.40205 -330.40205 1.0819328e-08 8.2708199e-07 5.4952005e-09 -8.0011921e-07 -330.40205 0 885800 -330.40205 -330.40205 -2.8121291e-08 -9.0639903e-08 8.8453334e-09 -2.5693021e-09 -330.40205 0 885900 -330.40205 -330.40205 4.5904394e-09 7.8086712e-09 -1.2685983e-09 7.2312454e-09 -330.40205 0 885930 -330.40205 -330.40205 4.8038609e-09 5.7789049e-09 5.1237413e-09 3.5089363e-09 -330.40205 0 Loop time of 0.665318 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401142603 -330.402046819 -330.402046819 Force two-norm initial, final = 0.463551 1.12546e-11 Force max component initial, final = 0.368694 7.15885e-12 Final line search alpha, max atom move = 1 7.15885e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56576 | 0.56576 | 0.56576 | 0.0 | 85.04 Neigh | 0.013577 | 0.013577 | 0.013577 | 0.0 | 2.04 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.03 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.12 Other | | 0.06483 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 885930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885930 -330.37123 -330.37123 102.17212 -47.793711 118.88859 235.42149 -330.37123 0 886000 -330.37181 -330.37181 20.691675 25.75945 2.192655 34.122919 -330.37181 0 886100 -330.37182 -330.37182 -0.6418602 -0.22618468 -1.6877255 -0.011670462 -330.37182 0 886200 -330.37182 -330.37182 -0.17069163 -0.13616041 -0.068533726 -0.30738075 -330.37182 0 886300 -330.37182 -330.37182 -0.073314042 -0.14829201 0.15611427 -0.22776439 -330.37182 0 886400 -330.37182 -330.37182 -0.0054224152 -0.0042095204 -0.085274259 0.073216534 -330.37182 0 886500 -330.37182 -330.37182 0.00063276803 -0.00071741886 0.0031443698 -0.00052864686 -330.37182 0 886600 -330.37182 -330.37182 0.0052972162 0.0046645101 0.0015446623 0.0096824762 -330.37182 0 886700 -330.37182 -330.37182 9.052448e-07 -2.0401046e-07 2.0341112e-06 8.8563363e-07 -330.37182 0 886800 -330.37182 -330.37182 2.1296037e-08 4.6709976e-08 6.3950927e-08 -4.6772793e-08 -330.37182 0 886870 -330.37182 -330.37182 5.9500399e-09 6.9903353e-09 1.5147959e-08 -4.2881751e-09 -330.37182 0 Loop time of 0.788549 on 1 procs for 940 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 = -330.371234049 -330.371816587 -330.371816587 Force two-norm initial, final = 0.345481 2.57901e-11 Force max component initial, final = 0.291587 1.87628e-11 Final line search alpha, max atom move = 1 1.87628e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67135 | 0.67135 | 0.67135 | 0.0 | 85.14 Neigh | 0.014487 | 0.014487 | 0.014487 | 0.0 | 1.84 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 3.00 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.13 Other | | 0.07788 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 886870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886870 -330.35064 -330.35064 76.880988 13.254097 71.424751 145.96412 -330.35064 0 886900 -330.35088 -330.35088 -2.4420233 -7.4328617 10.680537 -10.573745 -330.35088 0 887000 -330.35089 -330.35089 -0.23243416 0.092025713 -0.78863064 -0.0006975583 -330.35089 0 887100 -330.35089 -330.35089 0.4983686 0.5883172 0.54722149 0.35956711 -330.35089 0 887200 -330.35089 -330.35089 -0.093285419 0.05218367 -0.073042005 -0.25899792 -330.35089 0 887300 -330.35089 -330.35089 -0.025583858 -0.010695253 -0.056562037 -0.009494285 -330.35089 0 887319 -330.35089 -330.35089 0.0040481743 0.00053473107 0.01649473 -0.0048849381 -330.35089 0 Loop time of 0.373644 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350638051 -330.350888766 -330.350888766 Force two-norm initial, final = 0.211757 2.81639e-05 Force max component initial, final = 0.180803 2.0433e-05 Final line search alpha, max atom move = 1 2.0433e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31052 | 0.31052 | 0.31052 | 0.0 | 83.11 Neigh | 0.015505 | 0.015505 | 0.015505 | 0.0 | 4.15 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 3.10 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.13 Other | | 0.03545 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 887319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887319 -330.34097 -330.34097 21.513262 13.124125 18.280457 33.135203 -330.34097 0 887400 -330.34101 -330.34101 -0.45976302 -0.83059715 -0.88666909 0.33797719 -330.34101 0 887500 -330.34101 -330.34101 0.56886883 1.1228059 0.60914495 -0.025344354 -330.34101 0 887600 -330.34101 -330.34101 0.26132182 0.10171852 0.33651311 0.34573383 -330.34101 0 887700 -330.34101 -330.34101 0.004368625 0.010965044 -0.0033674502 0.0055082814 -330.34101 0 887800 -330.34101 -330.34101 0.00068273439 -0.005156164 0.0099776874 -0.0027733203 -330.34101 0 887900 -330.34101 -330.34101 0.00046887221 0.00048500773 0.00022244131 0.00069916758 -330.34101 0 888000 -330.34101 -330.34101 7.663842e-06 6.35846e-06 1.4960976e-05 1.6720903e-06 -330.34101 0 888100 -330.34101 -330.34101 -4.9068596e-07 -5.9372077e-07 -3.3889825e-07 -5.3943885e-07 -330.34101 0 888126 -330.34101 -330.34101 -3.3392216e-09 -1.1574417e-09 -7.337554e-09 -1.5226691e-09 -330.34101 0 Loop time of 0.645482 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340973785 -330.341010058 -330.341010058 Force two-norm initial, final = 0.0557059 5.49667e-11 Force max component initial, final = 0.0410465 1.72986e-11 Final line search alpha, max atom move = 1 1.72986e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5585 | 0.5585 | 0.5585 | 0.0 | 86.52 Neigh | 0.0028811 | 0.0028811 | 0.0028811 | 0.0 | 0.45 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 2.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.06409 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 888126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888126 -330.34262 -330.34262 -51.819664 -24.99378 -38.360683 -92.104529 -330.34262 0 888200 -330.34268 -330.34268 0.7538259 0.9175206 -0.73332487 2.077282 -330.34268 0 888300 -330.34268 -330.34268 -0.47351871 -0.6681254 -0.75985374 0.0074230274 -330.34268 0 888400 -330.34268 -330.34268 -0.21974174 -0.36056976 -0.10551308 -0.19314237 -330.34268 0 888500 -330.34268 -330.34268 -0.091077182 -0.38161149 -0.043960261 0.15234021 -330.34268 0 888564 -330.34268 -330.34268 -0.009231825 -0.01883878 -0.0030700476 -0.0057866468 -330.34268 0 Loop time of 0.359602 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342620175 -330.342680319 -330.342680319 Force two-norm initial, final = 0.130188 3.55866e-05 Force max component initial, final = 0.114097 2.33363e-05 Final line search alpha, max atom move = 1 2.33363e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30415 | 0.30415 | 0.30415 | 0.0 | 84.58 Neigh | 0.0097458 | 0.0097458 | 0.0097458 | 0.0 | 2.71 Comm | 0.010759 | 0.010759 | 0.010759 | 0.0 | 2.99 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.12 Other | | 0.03442 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 888564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888564 -330.35532 -330.35532 -110.04139 -34.564217 -90.49376 -205.0662 -330.35532 0 888600 -330.35563 -330.35563 -1.0298759 -1.390713 -2.1305082 0.4315934 -330.35563 0 888700 -330.35565 -330.35565 -0.097277628 -0.0087334788 -0.061871509 -0.2212279 -330.35565 0 888800 -330.35565 -330.35565 0.97331814 -0.088191401 1.7258012 1.2823446 -330.35565 0 888900 -330.35565 -330.35565 0.034999549 0.060233885 0.01774066 0.027024103 -330.35565 0 889000 -330.35565 -330.35565 0.00029273774 -0.00068356816 0.0030423022 -0.0014805208 -330.35565 0 889067 -330.35565 -330.35565 -4.563539e-05 0.00023432379 -0.00015293233 -0.00021829763 -330.35565 0 Loop time of 0.415384 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355324729 -330.355652447 -330.355652447 Force two-norm initial, final = 0.288332 7.73034e-07 Force max component initial, final = 0.25402 2.90235e-07 Final line search alpha, max atom move = 1 2.90235e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34925 | 0.34925 | 0.34925 | 0.0 | 84.08 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.97 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 3.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.04044 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889067 -330.37787 -330.37787 -137.73893 15.239633 -134.65563 -293.8008 -330.37787 0 889100 -330.37853 -330.37853 6.4802622 7.7711177 8.3659917 3.3036774 -330.37853 0 889200 -330.37859 -330.37859 0.58491939 0.21164381 0.23497116 1.3081432 -330.37859 0 889300 -330.37859 -330.37859 1.1327764 0.64441843 0.47558917 2.2783217 -330.37859 0 889400 -330.37859 -330.37859 0.46593532 0.61321863 0.06639041 0.71819691 -330.37859 0 889500 -330.37859 -330.37859 -0.062336707 -0.035523632 -0.078877686 -0.072608802 -330.37859 0 889600 -330.37859 -330.37859 -0.012532032 0.0043098636 -0.016200232 -0.025705728 -330.37859 0 889700 -330.37859 -330.37859 -0.0042638089 -0.0054422305 -0.0062279623 -0.0011212339 -330.37859 0 889800 -330.37859 -330.37859 -0.00015937051 -0.00027688846 -9.1756315e-05 -0.00010946676 -330.37859 0 889900 -330.37859 -330.37859 -9.5330306e-08 5.9471005e-07 -1.8885382e-07 -6.9184715e-07 -330.37859 0 890000 -330.37859 -330.37859 1.0774273e-08 -2.8539275e-08 8.903659e-08 -2.8174495e-08 -330.37859 0 890011 -330.37859 -330.37859 -6.7224452e-09 -7.0050885e-09 -6.0225558e-09 -7.1396912e-09 -330.37859 0 Loop time of 0.78732 on 1 procs for 944 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.377866484 -330.378588866 -330.378588866 Force two-norm initial, final = 0.411885 1.89911e-11 Force max component initial, final = 0.363902 8.84363e-12 Final line search alpha, max atom move = 1 8.84363e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66531 | 0.66531 | 0.66531 | 0.0 | 84.50 Neigh | 0.019592 | 0.019592 | 0.019592 | 0.0 | 2.49 Comm | 0.023915 | 0.023915 | 0.023915 | 0.0 | 3.04 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.12 Other | | 0.07734 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 890011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890011 -330.40771 -330.40771 -149.56155 88.175585 -174.17391 -362.68632 -330.40771 0 890100 -330.40885 -330.40885 -0.33610703 -0.1329474 -1.5094618 0.63408813 -330.40885 0 890200 -330.40885 -330.40885 -0.29232768 -0.37584671 -0.42881861 -0.072317721 -330.40885 0 890300 -330.40885 -330.40885 -0.25172238 -0.59087177 -0.38497338 0.22067803 -330.40885 0 890400 -330.40885 -330.40885 0.11606011 0.072452648 -0.20365902 0.47938669 -330.40885 0 890500 -330.40885 -330.40885 0.091882435 -0.18463541 0.09598961 0.3642931 -330.40885 0 890600 -330.40885 -330.40885 0.042514874 0.083752855 0.16945137 -0.1256596 -330.40885 0 890700 -330.40885 -330.40885 -0.11855427 -0.17161643 -0.14592531 -0.038121068 -330.40885 0 890800 -330.40885 -330.40885 0.01139022 0.00027355969 0.016189201 0.0177079 -330.40885 0 890900 -330.40885 -330.40885 -0.00067516418 -0.0043062963 7.5196266e-05 0.0022056075 -330.40885 0 891000 -330.40885 -330.40885 -0.00062140647 0.0075861849 -0.0088187524 -0.00063165185 -330.40885 0 891100 -330.40885 -330.40885 6.1006492e-05 0.00095053958 -0.00037805451 -0.00038946559 -330.40885 0 891200 -330.40885 -330.40885 1.2378732e-08 3.1899879e-07 -2.4317418e-07 -3.8688415e-08 -330.40885 0 891213 -330.40885 -330.40885 4.1071707e-08 6.2665221e-07 -5.0526629e-07 1.8291979e-09 -330.40885 0 Loop time of 1.01025 on 1 procs for 1202 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407712799 -330.408851385 -330.408851385 Force two-norm initial, final = 0.523262 1.00125e-09 Force max component initial, final = 0.449168 7.75845e-10 Final line search alpha, max atom move = 1 7.75845e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85693 | 0.85693 | 0.85693 | 0.0 | 84.82 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.03 Comm | 0.030686 | 0.030686 | 0.030686 | 0.0 | 3.04 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.12 Other | | 0.1007 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891213 -330.44149 -330.44149 -158.69443 142.03474 -210.23581 -407.88223 -330.44149 0 891300 -330.44293 -330.44293 -11.746558 1.2577224 -20.43014 -16.067256 -330.44293 0 891400 -330.44296 -330.44296 0.7500725 0.96081493 0.74026937 0.5491332 -330.44296 0 891500 -330.44296 -330.44296 -0.48545516 -0.47715887 -1.1243436 0.14513697 -330.44296 0 891600 -330.44296 -330.44296 0.043192717 0.12380506 0.076295798 -0.070522709 -330.44296 0 891700 -330.44296 -330.44296 -0.071019444 0.082379993 -0.081951089 -0.21348724 -330.44296 0 891800 -330.44296 -330.44296 0.08618285 0.053897543 0.10168333 0.10296768 -330.44296 0 891900 -330.44296 -330.44296 -0.0086825532 0.014531637 0.0069569306 -0.047536227 -330.44296 0 892000 -330.44296 -330.44296 0.0058342619 -0.0025678743 0.008574356 0.011496304 -330.44296 0 892068 -330.44296 -330.44296 0.013285898 0.023233723 0.0047905653 0.011833405 -330.44296 0 Loop time of 0.692934 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441489048 -330.442959674 -330.442959674 Force two-norm initial, final = 0.608538 3.30051e-05 Force max component initial, final = 0.505074 2.87588e-05 Final line search alpha, max atom move = 1 2.87588e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57913 | 0.57913 | 0.57913 | 0.0 | 83.58 Neigh | 0.025797 | 0.025797 | 0.025797 | 0.0 | 3.72 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 3.07 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.06574 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892068 -330.4751 -330.4751 -157.22866 176.64227 -239.10332 -409.22494 -330.4751 0 892100 -330.47651 -330.47651 -3.1376253 -10.709512 -11.862698 13.159334 -330.47651 0 892200 -330.47665 -330.47665 -0.49543326 -2.6627745 1.4922859 -0.31581122 -330.47665 0 892300 -330.47665 -330.47665 -1.4099999 -1.8368734 -1.6503938 -0.74273268 -330.47665 0 892400 -330.47665 -330.47665 0.037305748 0.42193061 -0.35667761 0.046664244 -330.47665 0 892500 -330.47665 -330.47665 0.10018991 0.3209807 -0.089672599 0.069261622 -330.47665 0 892600 -330.47665 -330.47665 0.016624519 -0.047635036 0.091484562 0.0060240304 -330.47665 0 892700 -330.47665 -330.47665 0.061743402 0.027806836 0.11140392 0.046019448 -330.47665 0 892800 -330.47665 -330.47665 -0.028981712 0.023190088 -0.05408074 -0.056054484 -330.47665 0 892900 -330.47665 -330.47665 0.0036246807 0.014186654 -0.013717336 0.010404725 -330.47665 0 892935 -330.47665 -330.47665 0.0086188981 0.0026319799 -0.0036170197 0.026841734 -330.47665 0 Loop time of 0.745545 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475099593 -330.476651233 -330.476651233 Force two-norm initial, final = 0.638955 3.40899e-05 Force max component initial, final = 0.506668 3.32389e-05 Final line search alpha, max atom move = 1 3.32389e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61669 | 0.61669 | 0.61669 | 0.0 | 82.72 Neigh | 0.032516 | 0.032516 | 0.032516 | 0.0 | 4.36 Comm | 0.023294 | 0.023294 | 0.023294 | 0.0 | 3.12 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.13 Other | | 0.07192 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892935 -330.50314 -330.50314 -127.10808 204.79828 -253.30252 -332.82002 -330.50314 0 893000 -330.50424 -330.50424 -20.866258 -34.050163 -8.8853852 -19.663226 -330.50424 0 893100 -330.50428 -330.50428 -0.70381149 -0.35541496 -1.9303991 0.17437955 -330.50428 0 893200 -330.50428 -330.50428 -0.30545426 -0.22828422 -0.42087876 -0.26719979 -330.50428 0 893300 -330.50428 -330.50428 -0.011605073 0.27922839 -0.39274528 0.078701669 -330.50428 0 893400 -330.50428 -330.50428 -0.013990828 -0.0024467235 -0.0054878151 -0.034037945 -330.50428 0 893500 -330.50428 -330.50428 -0.012187578 0.0067300258 -0.030867585 -0.012425175 -330.50428 0 893600 -330.50428 -330.50428 -0.0022560842 -0.0033984843 -0.0035498942 0.00018012584 -330.50428 0 893700 -330.50428 -330.50428 4.9550918e-09 9.3947854e-08 -9.9215244e-08 2.0132666e-08 -330.50428 0 893715 -330.50428 -330.50428 5.723477e-08 1.6221783e-07 -4.8311339e-08 5.7797822e-08 -330.50428 0 Loop time of 0.657625 on 1 procs for 780 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 = -330.503139922 -330.504277184 -330.504277184 Force two-norm initial, final = 0.58564 2.389e-10 Force max component initial, final = 0.41201 2.00718e-10 Final line search alpha, max atom move = 1 2.00718e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54448 | 0.54448 | 0.54448 | 0.0 | 82.79 Neigh | 0.027718 | 0.027718 | 0.027718 | 0.0 | 4.21 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 3.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.12 Other | | 0.06389 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 893715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893715 -330.51852 -330.51852 -64.599834 227.91828 -251.83909 -169.87869 -330.51852 0 893800 -330.51892 -330.51892 1.1208133 1.6635974 0.15760839 1.5412341 -330.51892 0 893900 -330.51893 -330.51893 1.8182972 6.1774503 0.64572845 -1.3682872 -330.51893 0 894000 -330.51893 -330.51893 -0.17208382 0.1052625 -0.069645907 -0.55186804 -330.51893 0 894100 -330.51893 -330.51893 0.24321478 0.50804661 0.19268006 0.02891766 -330.51893 0 894200 -330.51893 -330.51893 -0.0089866631 -0.018501874 -0.0029475706 -0.0055105448 -330.51893 0 894300 -330.51893 -330.51893 -0.011708831 -0.00804472 -0.017785956 -0.0092958177 -330.51893 0 894400 -330.51893 -330.51893 -0.0042195461 0.006843306 -0.004976238 -0.014525706 -330.51893 0 894500 -330.51893 -330.51893 1.9397297e-05 0.0002932824 0.00020313117 -0.00043822169 -330.51893 0 894600 -330.51893 -330.51893 1.0631283e-08 1.6524128e-07 4.0134045e-07 -5.3468789e-07 -330.51893 0 894661 -330.51893 -330.51893 1.830629e-08 1.3111794e-08 2.0694684e-08 2.1112391e-08 -330.51893 0 Loop time of 0.79202 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518520284 -330.518929253 -330.518929253 Force two-norm initial, final = 0.47341 4.42904e-11 Force max component initial, final = 0.311725 2.61352e-11 Final line search alpha, max atom move = 1 2.61352e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66432 | 0.66432 | 0.66432 | 0.0 | 83.88 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 3.05 Comm | 0.024318 | 0.024318 | 0.024318 | 0.0 | 3.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.12 Other | | 0.07809 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 894661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894661 -330.51408 -330.51408 20.248042 242.623 -235.83611 53.957231 -330.51408 0 894700 -330.51424 -330.51424 -0.52403429 0.79610019 -1.186767 -1.181436 -330.51424 0 894800 -330.51425 -330.51425 -0.11928658 0.55545281 -0.17403441 -0.73927814 -330.51425 0 894900 -330.51425 -330.51425 0.025773043 0.084980472 -1.4116643 1.404003 -330.51425 0 895000 -330.51425 -330.51425 0.22681991 0.13163593 -0.045891171 0.59471497 -330.51425 0 895100 -330.51425 -330.51425 0.11574687 0.21304378 0.043217223 0.090979613 -330.51425 0 895200 -330.51425 -330.51425 0.0030964233 0.0031518128 0.004083379 0.002054078 -330.51425 0 895300 -330.51425 -330.51425 0.0026139684 0.0024724576 0.003418368 0.0019510797 -330.51425 0 895317 -330.51425 -330.51425 -0.0010829728 -0.0012276823 -0.0010961103 -0.00092512581 -330.51425 0 Loop time of 0.519416 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514075277 -330.514253438 -330.514253438 Force two-norm initial, final = 0.425019 3.70593e-06 Force max component initial, final = 0.300302 1.51907e-06 Final line search alpha, max atom move = 1 1.51907e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44255 | 0.44255 | 0.44255 | 0.0 | 85.20 Neigh | 0.009923 | 0.009923 | 0.009923 | 0.0 | 1.91 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 3.01 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.05057 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 895317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895317 -330.48347 -330.48347 181.47744 298.14907 -208.82241 455.10566 -330.48347 0 895400 -330.48537 -330.48537 -8.4317858 6.1180811 -17.552412 -13.861026 -330.48537 0 895500 -330.48539 -330.48539 -3.5743941 -6.0888544 -6.0662427 1.4319148 -330.48539 0 895600 -330.48539 -330.48539 -2.1262265 0.76704598 -6.1493863 -0.99633908 -330.48539 0 895700 -330.4854 -330.4854 -0.34526008 -1.0752287 0.54108335 -0.50163489 -330.4854 0 895800 -330.4854 -330.4854 -0.013988384 0.10469749 -0.1943301 0.047667453 -330.4854 0 895900 -330.4854 -330.4854 0.0042293609 0.080582979 0.17909645 -0.24699135 -330.4854 0 896000 -330.4854 -330.4854 -0.0058568046 -0.049761023 0.041426995 -0.0092363857 -330.4854 0 896100 -330.4854 -330.4854 0.0014557489 0.0097361263 -0.012953084 0.0075842045 -330.4854 0 896200 -330.4854 -330.4854 -0.00011300719 -0.00015758777 -0.00015610186 -2.5331929e-05 -330.4854 0 896300 -330.4854 -330.4854 -7.7250715e-06 -6.2737362e-06 -1.0947726e-05 -5.9537521e-06 -330.4854 0 896400 -330.4854 -330.4854 7.2041146e-10 -7.291177e-07 2.1175498e-07 5.1952396e-07 -330.4854 0 896456 -330.4854 -330.4854 -5.9327122e-08 -1.7210415e-07 -1.7432231e-08 1.1555016e-08 -330.4854 0 Loop time of 0.956095 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.483473794 -330.485397004 -330.485397004 Force two-norm initial, final = 0.739022 2.16206e-10 Force max component initial, final = 0.563305 2.13005e-10 Final line search alpha, max atom move = 1 2.13005e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80029 | 0.80029 | 0.80029 | 0.0 | 83.70 Neigh | 0.030745 | 0.030745 | 0.030745 | 0.0 | 3.22 Comm | 0.029648 | 0.029648 | 0.029648 | 0.0 | 3.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.12 Other | | 0.094 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 82 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 : 896456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896456 -330.4226 -330.4226 393.07898 357.20335 -171.15952 993.19311 -330.4226 0 896500 -330.4296 -330.4296 67.935578 71.207837 78.310562 54.288335 -330.4296 0 896600 -330.42991 -330.42991 2.6765094 -0.0055421523 2.8176458 5.2174247 -330.42991 0 896700 -330.42991 -330.42991 1.8962916 2.6251507 1.3740786 1.6896455 -330.42991 0 896800 -330.42991 -330.42991 2.0431003 1.8413457 3.5668909 0.72106413 -330.42991 0 896900 -330.42991 -330.42991 -0.065675434 -0.025349829 0.010025187 -0.18170166 -330.42991 0 897000 -330.42991 -330.42991 -0.097037949 -0.09618249 -0.076046561 -0.1188848 -330.42991 0 897100 -330.42991 -330.42991 -0.0084433108 -0.0001853877 0.0013765873 -0.026521132 -330.42991 0 897200 -330.42991 -330.42991 -0.016004523 -0.013176537 -0.015758799 -0.019078232 -330.42991 0 897300 -330.42991 -330.42991 0.0043968726 0.0031694377 0.0016603443 0.0083608358 -330.42991 0 897400 -330.42991 -330.42991 -7.9334407e-06 -1.3112717e-05 3.036569e-06 -1.3724174e-05 -330.42991 0 897500 -330.42991 -330.42991 1.0829969e-06 1.8125868e-06 1.6198598e-06 -1.8345601e-07 -330.42991 0 897600 -330.42991 -330.42991 1.1227477e-08 1.202399e-08 9.6853072e-09 1.1973135e-08 -330.42991 0 897609 -330.42991 -330.42991 -3.5659392e-09 -1.4698828e-08 -8.7163688e-09 1.2717379e-08 -330.42991 0 Loop time of 0.987022 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422604603 -330.429913554 -330.429913554 Force two-norm initial, final = 1.36737 4.38993e-11 Force max component initial, final = 1.22948 1.81998e-11 Final line search alpha, max atom move = 1 1.81998e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81262 | 0.81262 | 0.81262 | 0.0 | 82.33 Neigh | 0.045554 | 0.045554 | 0.045554 | 0.0 | 4.62 Comm | 0.031401 | 0.031401 | 0.031401 | 0.0 | 3.18 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.13 Other | | 0.09593 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897609 -330.34027 -330.34027 495.51331 306.7256 -125.65996 1305.4743 -330.34027 0 897700 -330.35184 -330.35184 -11.421061 -14.636338 -5.4873108 -14.139533 -330.35184 0 897800 -330.35201 -330.35201 -0.29937068 -0.025537386 -0.90807497 0.035500324 -330.35201 0 897900 -330.35201 -330.35201 -0.29252942 0.0051374585 -0.38648793 -0.49623779 -330.35201 0 898000 -330.35201 -330.35201 0.94914521 0.82065715 0.65833439 1.3684441 -330.35201 0 898092 -330.35201 -330.35201 0.01033504 -0.017630106 0.013259849 0.035375378 -330.35201 0 Loop time of 0.441272 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340268541 -330.352008637 -330.352008637 Force two-norm initial, final = 1.72814 6.16058e-05 Force max component initial, final = 1.61651 4.37886e-05 Final line search alpha, max atom move = 1 4.37886e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34581 | 0.34581 | 0.34581 | 0.0 | 78.37 Neigh | 0.03889 | 0.03889 | 0.03889 | 0.0 | 8.81 Comm | 0.014711 | 0.014711 | 0.014711 | 0.0 | 3.33 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.04125 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898092 -330.24536 -330.24536 530.66196 219.72851 -80.271109 1452.5285 -330.24536 0 898100 -330.25587 -330.25587 438.39198 814.43299 159.74574 340.99721 -330.25587 0 898200 -330.25925 -330.25925 8.2573224 -18.40923 45.018373 -1.8371757 -330.25925 0 898300 -330.25937 -330.25937 -3.3648087 -3.5543753 -6.7533501 0.21329937 -330.25937 0 898400 -330.25937 -330.25937 1.7654154 2.306859 1.9123351 1.0770522 -330.25937 0 898500 -330.25937 -330.25937 0.044319597 0.001189342 0.14621286 -0.014443407 -330.25937 0 898600 -330.25937 -330.25937 0.0054875746 -0.0036118934 0.018373302 0.0017013156 -330.25937 0 898700 -330.25937 -330.25937 -0.00053226914 -0.0014917579 0.0011801189 -0.0012851684 -330.25937 0 898800 -330.25937 -330.25937 -1.0786262e-06 6.919114e-06 1.8320418e-05 -2.847541e-05 -330.25937 0 898900 -330.25937 -330.25937 5.9430754e-08 1.4416799e-06 -7.928883e-07 -4.7049937e-07 -330.25937 0 898923 -330.25937 -330.25937 2.5603019e-08 -7.6824623e-08 -1.0541723e-07 2.5905091e-07 -330.25937 0 Loop time of 0.715291 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.2453644 -330.259368057 -330.259368057 Force two-norm initial, final = 1.89109 3.9951e-10 Force max component initial, final = 1.79921 3.20766e-10 Final line search alpha, max atom move = 1 3.20766e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58817 | 0.58817 | 0.58817 | 0.0 | 82.23 Neigh | 0.03396 | 0.03396 | 0.03396 | 0.0 | 4.75 Comm | 0.022543 | 0.022543 | 0.022543 | 0.0 | 3.15 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.06956 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 83 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 : 898923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898923 -330.1453 -330.1453 538.25296 145.09735 -37.546986 1507.2085 -330.1453 0 899000 -330.15975 -330.15975 -3.2402333 -1.9734811 -1.7752428 -5.9719761 -330.15975 0 899100 -330.15983 -330.15983 -0.37048888 -0.40454613 -0.77192328 0.065002771 -330.15983 0 899200 -330.15983 -330.15983 0.31832643 0.12509341 0.091735958 0.73814992 -330.15983 0 899300 -330.15983 -330.15983 -1.1714724 -1.0762701 -1.7395229 -0.69862438 -330.15983 0 899400 -330.15983 -330.15983 -0.0052785315 -0.011863972 0.021790061 -0.025761684 -330.15983 0 899479 -330.15983 -330.15983 0.0012515791 0.00074161754 0.0016187279 0.0013943917 -330.15983 0 Loop time of 0.494225 on 1 procs for 556 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 = -330.145295925 -330.159830756 -330.159830756 Force two-norm initial, final = 1.94802 2.82915e-06 Force max component initial, final = 1.86761 2.00669e-06 Final line search alpha, max atom move = 1 2.00669e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39648 | 0.39648 | 0.39648 | 0.0 | 80.22 Neigh | 0.034546 | 0.034546 | 0.034546 | 0.0 | 6.99 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 3.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.11 Other | | 0.04658 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899479 -330.04656 -330.04656 536.08847 100.86569 2.4242568 1504.9755 -330.04656 0 899500 -330.0598 -330.0598 -17.229252 -29.216417 11.460656 -33.931995 -330.0598 0 899600 -330.06054 -330.06054 0.15639023 -0.88073465 1.3265864 0.023318902 -330.06054 0 899700 -330.06054 -330.06054 0.11948678 0.16774088 0.0097121513 0.1810073 -330.06054 0 899800 -330.06054 -330.06054 0.069616358 -0.097257947 0.24250757 0.063599453 -330.06054 0 899900 -330.06054 -330.06054 0.4046383 0.22662976 0.37478301 0.61250214 -330.06054 0 900000 -330.06054 -330.06054 0.11964724 0.10440023 0.041200184 0.21334132 -330.06054 0 900100 -330.06054 -330.06054 0.05168639 0.059423564 0.018714959 0.076920648 -330.06054 0 900200 -330.06054 -330.06054 -0.015862698 -0.020358911 -0.0028846542 -0.024344529 -330.06054 0 900300 -330.06054 -330.06054 -0.0069344512 -0.0093459773 -0.013712527 0.0022551512 -330.06054 0 900400 -330.06054 -330.06054 -5.7513016e-05 -7.9470776e-05 1.6733366e-05 -0.00010980164 -330.06054 0 900499 -330.06054 -330.06054 7.1209615e-06 8.6143954e-06 4.806711e-06 7.9417781e-06 -330.06054 0 Loop time of 0.847694 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 = -330.046561437 -330.060543891 -330.060543891 Force two-norm initial, final = 1.9392 2.05317e-08 Force max component initial, final = 1.86555 1.0685e-08 Final line search alpha, max atom move = 1 1.0685e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70141 | 0.70141 | 0.70141 | 0.0 | 82.74 Neigh | 0.03616 | 0.03616 | 0.03616 | 0.0 | 4.27 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 3.13 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.12 Other | | 0.08235 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 91 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 : 900499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900499 -329.95447 -329.95447 514.52487 68.229124 28.491133 1446.8544 -329.95447 0 900500 -329.95532 -329.95532 -450.04891 -627.75805 -636.03952 -86.349151 -329.95532 0 900600 -329.96691 -329.96691 -8.0537582 -3.1947377 -6.1562931 -14.810244 -329.96691 0 900700 -329.96694 -329.96694 -0.010514961 0.025020164 -0.20413041 0.14756536 -329.96694 0 900800 -329.96694 -329.96694 0.13375262 0.060201554 0.40497757 -0.063921267 -329.96694 0 900900 -329.96694 -329.96694 0.027803531 0.051677969 0.045703897 -0.013971274 -329.96694 0 901000 -329.96694 -329.96694 0.0022613107 -0.00048512852 0.0018589088 0.0054101517 -329.96694 0 901100 -329.96694 -329.96694 2.1003422e-05 4.4521348e-05 4.6500483e-05 -2.8011565e-05 -329.96694 0 901200 -329.96694 -329.96694 -1.9135947e-05 -2.3295033e-05 -2.972817e-05 -4.3846376e-06 -329.96694 0 901300 -329.96694 -329.96694 -1.5590121e-08 -1.6504488e-07 5.4563334e-09 1.1281819e-07 -329.96694 0 901400 -329.96694 -329.96694 4.53224e-08 5.5596875e-08 6.6769438e-08 1.3600886e-08 -329.96694 0 901403 -329.96694 -329.96694 -4.8658379e-09 -3.5733293e-09 -6.841665e-09 -4.1825194e-09 -329.96694 0 Loop time of 0.777605 on 1 procs for 904 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 = -329.954474653 -329.966938239 -329.966938239 Force two-norm initial, final = 1.8614 1.2941e-11 Force max component initial, final = 1.79422 8.48749e-12 Final line search alpha, max atom move = 1 8.48749e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63697 | 0.63697 | 0.63697 | 0.0 | 81.91 Neigh | 0.039238 | 0.039238 | 0.039238 | 0.0 | 5.05 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 3.20 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.12 Other | | 0.07533 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901403 -329.87165 -329.87165 463.69101 26.323002 35.595867 1329.1542 -329.87165 0 901500 -329.88192 -329.88192 15.584996 28.521897 -17.238979 35.472069 -329.88192 0 901600 -329.88196 -329.88196 -1.5875205 -1.6827447 -2.376864 -0.70295285 -329.88196 0 901700 -329.88196 -329.88196 -0.97995392 0.024210547 -1.0793371 -1.8847352 -329.88196 0 901800 -329.88196 -329.88196 0.54416648 0.44359664 -0.010692405 1.1995952 -329.88196 0 901900 -329.88196 -329.88196 0.45818467 1.0989559 0.59381547 -0.31821736 -329.88196 0 902000 -329.88196 -329.88196 0.46687473 0.15905234 1.1149317 0.12664017 -329.88196 0 902100 -329.88196 -329.88196 0.16034451 0.030416199 0.44851073 0.0021065893 -329.88196 0 902200 -329.88196 -329.88196 0.005532355 0.053268964 0.046062022 -0.082733921 -329.88196 0 902300 -329.88196 -329.88196 0.00166962 -0.0058296967 -1.0981047e-05 0.010849538 -329.88196 0 902400 -329.88196 -329.88196 -5.9915343e-05 -0.0002455738 -0.0001693981 0.00023522588 -329.88196 0 902463 -329.88196 -329.88196 -7.481124e-07 1.3959322e-05 -3.3548897e-06 -1.284877e-05 -329.88196 0 Loop time of 0.929844 on 1 procs for 1060 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871652919 -329.881958201 -329.881958201 Force two-norm initial, final = 1.70787 2.46532e-08 Force max component initial, final = 1.64892 1.7327e-08 Final line search alpha, max atom move = 1 1.7327e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75929 | 0.75929 | 0.75929 | 0.0 | 81.66 Neigh | 0.048864 | 0.048864 | 0.048864 | 0.0 | 5.26 Comm | 0.029484 | 0.029484 | 0.029484 | 0.0 | 3.17 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.12 Other | | 0.09087 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902463 -329.87868 -329.87868 17.689621 6.7878327 -6.7960219 53.077054 -329.87868 0 902500 -329.87869 -329.87869 0.98304056 0.96971329 0.78067428 1.1987341 -329.87869 0 902600 -329.87869 -329.87869 -0.57369466 -0.72863302 0.22752544 -1.2199764 -329.87869 0 902700 -329.87869 -329.87869 -0.23418424 -0.090231934 -0.50447077 -0.10785001 -329.87869 0 902800 -329.87869 -329.87869 -0.14392725 -0.2918498 -0.13231323 -0.0076187294 -329.87869 0 902900 -329.87869 -329.87869 -0.033844178 -0.018720044 -0.04398458 -0.038827911 -329.87869 0 902948 -329.87869 -329.87869 -0.017734689 -0.0069421453 -0.024008785 -0.022253136 -329.87869 0 Loop time of 0.37321 on 1 procs for 485 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 = -329.878675388 -329.878691832 -329.878691832 Force two-norm initial, final = 0.0689021 4.31417e-05 Force max component initial, final = 0.0658701 2.97963e-05 Final line search alpha, max atom move = 1 2.97963e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32367 | 0.32367 | 0.32367 | 0.0 | 86.73 Neigh | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.17 Comm | 0.011029 | 0.011029 | 0.011029 | 0.0 | 2.96 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.12 Other | | 0.03733 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902948 -329.79517 -329.79517 397.48698 -19.680759 28.112482 1184.0292 -329.79517 0 903000 -329.80301 -329.80301 10.566413 4.3911838 44.550933 -17.242878 -329.80301 0 903100 -329.80319 -329.80319 1.3432457 2.0182846 -3.9361255 5.947578 -329.80319 0 903200 -329.80319 -329.80319 -0.94613409 -2.2298426 -0.39022682 -0.21833288 -329.80319 0 903300 -329.80319 -329.80319 -0.063253699 -0.1467398 -0.2661432 0.2231219 -329.80319 0 903400 -329.80319 -329.80319 0.20864519 0.26657257 0.44204017 -0.082677172 -329.80319 0 903500 -329.80319 -329.80319 -0.022856471 0.088803333 0.035294218 -0.19266696 -329.80319 0 903600 -329.80319 -329.80319 0.020610195 -0.00029724468 -0.020681869 0.082809699 -329.80319 0 903700 -329.80319 -329.80319 -0.0030194336 -0.031378258 -0.0080934719 0.030413429 -329.80319 0 903800 -329.80319 -329.80319 -0.00096256839 -0.0022094809 -0.00047724945 -0.0002009748 -329.80319 0 903900 -329.80319 -329.80319 -4.5598161e-05 -6.8637039e-05 -4.1120172e-05 -2.7037273e-05 -329.80319 0 904000 -329.80319 -329.80319 -7.5326715e-06 -6.2868306e-06 -1.1988156e-05 -4.3230274e-06 -329.80319 0 904085 -329.80319 -329.80319 -6.9814706e-08 3.3440408e-08 -3.0750699e-08 -2.1213383e-07 -329.80319 0 Loop time of 0.963852 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79517389 -329.80319444 -329.80319444 Force two-norm initial, final = 1.52077 2.88703e-10 Force max component initial, final = 1.46944 2.63233e-10 Final line search alpha, max atom move = 1 2.63233e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 83.39 Neigh | 0.035614 | 0.035614 | 0.035614 | 0.0 | 3.69 Comm | 0.029934 | 0.029934 | 0.029934 | 0.0 | 3.11 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.13 Other | | 0.09311 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904085 -329.73128 -329.73128 334.59366 -49.147787 27.876649 1025.0521 -329.73128 0 904100 -329.73655 -329.73655 -102.69532 -215.81052 42.967663 -135.24311 -329.73655 0 904200 -329.73717 -329.73717 6.0508288 -4.6563974 16.190998 6.6178854 -329.73717 0 904300 -329.73717 -329.73717 -0.83024966 -0.090033694 -0.2877847 -2.1129306 -329.73717 0 904400 -329.73717 -329.73717 -0.52307676 -1.1814793 0.11781538 -0.50556636 -329.73717 0 904500 -329.73717 -329.73717 0.084314786 0.15959049 0.025530249 0.06782362 -329.73717 0 904600 -329.73717 -329.73717 -0.0031443397 -0.0036842327 -0.0037831042 -0.0019656823 -329.73717 0 904685 -329.73717 -329.73717 0.0001940582 0.00039480888 2.509214e-05 0.00016227359 -329.73717 0 Loop time of 0.48342 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.731276393 -329.73717342 -329.73717342 Force two-norm initial, final = 1.31756 5.65996e-07 Force max component initial, final = 1.27255 4.90342e-07 Final line search alpha, max atom move = 1 4.90342e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40073 | 0.40073 | 0.40073 | 0.0 | 82.90 Neigh | 0.021926 | 0.021926 | 0.021926 | 0.0 | 4.54 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 3.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04497 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 904685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904685 -329.67658 -329.67658 278.9073 -57.774621 32.494566 862.00196 -329.67658 0 904700 -329.68036 -329.68036 114.53947 102.69695 109.7834 131.13805 -329.68036 0 904800 -329.68069 -329.68069 -20.296267 -48.306151 -36.518165 23.935514 -329.68069 0 904900 -329.6807 -329.6807 -0.24315238 -0.71715631 0.75562346 -0.76792428 -329.6807 0 905000 -329.6807 -329.6807 0.030628472 0.25680208 -0.4097573 0.24484064 -329.6807 0 905100 -329.6807 -329.6807 -0.081698076 -0.11463499 -0.060465559 -0.069993681 -329.6807 0 905200 -329.6807 -329.6807 -0.00070050152 -0.0012820678 0.0084733866 -0.0092928234 -329.6807 0 905300 -329.6807 -329.6807 -0.0015347037 -0.0013993318 -7.6016748e-05 -0.0031287624 -329.6807 0 905315 -329.6807 -329.6807 0.0024301008 -0.0017180505 0.0024837008 0.0065246521 -329.6807 0 Loop time of 0.54862 on 1 procs for 630 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 = -329.676575952 -329.680698815 -329.680698815 Force two-norm initial, final = 1.10922 9.08278e-06 Force max component initial, final = 1.07042 8.10148e-06 Final line search alpha, max atom move = 1 8.10148e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44765 | 0.44765 | 0.44765 | 0.0 | 81.60 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 5.73 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 3.16 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.05147 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 905315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905315 -329.63142 -329.63142 222.52705 -52.7418 34.20543 686.11753 -329.63142 0 905400 -329.63408 -329.63408 -1.3925746 -3.1730407 -1.1333881 0.12870494 -329.63408 0 905500 -329.6341 -329.6341 -1.1252083 -0.63337266 -0.66119252 -2.0810597 -329.6341 0 905600 -329.6341 -329.6341 -0.68591259 -0.59899007 -1.4957291 0.036981442 -329.6341 0 905700 -329.6341 -329.6341 -0.15675246 -0.36248027 0.17059036 -0.27836748 -329.6341 0 905800 -329.6341 -329.6341 -0.019055027 -0.041944693 -0.009050504 -0.006169885 -329.6341 0 905900 -329.6341 -329.6341 -0.0065661502 -0.020797469 0.00085793736 0.00024108089 -329.6341 0 906000 -329.6341 -329.6341 -0.013376198 -0.025107917 -0.002378992 -0.012641685 -329.6341 0 906067 -329.6341 -329.6341 0.00083491063 -0.0044829469 0.002744868 0.0042428108 -329.6341 0 Loop time of 0.643799 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.6314166 -329.634097074 -329.634097074 Force two-norm initial, final = 0.884037 8.80055e-06 Force max component initial, final = 0.852206 5.56981e-06 Final line search alpha, max atom move = 1 5.56981e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53108 | 0.53108 | 0.53108 | 0.0 | 82.49 Neigh | 0.029684 | 0.029684 | 0.029684 | 0.0 | 4.61 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 3.20 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.06154 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906067 -329.59632 -329.59632 175.79159 -28.736766 35.073996 521.03754 -329.59632 0 906100 -329.59783 -329.59783 23.138923 15.067465 7.6191929 46.730111 -329.59783 0 906200 -329.59788 -329.59788 -3.7736023 -0.81695371 -4.2682898 -6.2355634 -329.59788 0 906300 -329.59788 -329.59788 0.68423022 0.20479972 1.1822323 0.6656586 -329.59788 0 906400 -329.59788 -329.59788 0.21430568 -0.0092816487 0.46712619 0.18507251 -329.59788 0 906500 -329.59788 -329.59788 0.038664713 0.0045274378 0.041890086 0.069576617 -329.59788 0 906600 -329.59788 -329.59788 0.023899661 -0.0065764329 0.024022001 0.054253414 -329.59788 0 906631 -329.59788 -329.59788 -0.0062760911 -0.0063536689 -0.012894914 0.00042030998 -329.59788 0 Loop time of 0.452847 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 = -329.596319715 -329.597879373 -329.597879373 Force two-norm initial, final = 0.671129 2.46259e-05 Force max component initial, final = 0.647294 1.60215e-05 Final line search alpha, max atom move = 1 1.60215e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37276 | 0.37276 | 0.37276 | 0.0 | 82.31 Neigh | 0.023791 | 0.023791 | 0.023791 | 0.0 | 5.25 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 3.12 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.0415 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906631 -329.57208 -329.57208 130.12587 3.4752192 29.892301 357.01009 -329.57208 0 906700 -329.5728 -329.5728 -6.4258343 -4.5826594 -6.3035609 -8.3912827 -329.5728 0 906800 -329.57282 -329.57282 -0.10983555 -0.89331617 0.23124264 0.33256688 -329.57282 0 906900 -329.57282 -329.57282 -0.66973898 -0.49869084 0.062894541 -1.5734206 -329.57282 0 907000 -329.57282 -329.57282 0.006998074 -0.016108279 0.0074158974 0.029686604 -329.57282 0 907100 -329.57282 -329.57282 0.0019126578 0.00088883468 0.0029559463 0.0018931925 -329.57282 0 907200 -329.57282 -329.57282 0.00020802959 7.2028836e-05 0.00024435577 0.00030770417 -329.57282 0 907300 -329.57282 -329.57282 2.407533e-06 9.3816633e-07 3.8812095e-06 2.4032232e-06 -329.57282 0 907400 -329.57282 -329.57282 -6.1488897e-08 -6.4906072e-08 -1.1102688e-07 -8.5337372e-09 -329.57282 0 907500 -329.57282 -329.57282 -2.5187133e-08 -1.6104057e-08 -3.6117168e-08 -2.3340175e-08 -329.57282 0 907529 -329.57282 -329.57282 8.6776619e-09 5.1782729e-09 9.7701901e-09 1.1084523e-08 -329.57282 0 Loop time of 0.743437 on 1 procs for 898 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572079442 -329.572822334 -329.572822334 Force two-norm initial, final = 0.45986 1.95081e-11 Force max component initial, final = 0.443591 1.37727e-11 Final line search alpha, max atom move = 1 1.37727e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6227 | 0.6227 | 0.6227 | 0.0 | 83.76 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 3.25 Comm | 0.022988 | 0.022988 | 0.022988 | 0.0 | 3.09 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.12 Other | | 0.07251 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 907529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907529 -329.55958 -329.55958 75.320048 18.708098 17.556284 189.69576 -329.55958 0 907600 -329.5598 -329.5598 -5.6066104 -9.3231831 3.0002361 -10.496884 -329.5598 0 907700 -329.5598 -329.5598 -0.64868879 -0.9598765 -0.060441458 -0.92574842 -329.5598 0 907800 -329.5598 -329.5598 -0.13600137 -0.17712826 0.035752024 -0.26662786 -329.5598 0 907900 -329.5598 -329.5598 -0.046717095 0.036538303 -0.15489995 -0.021789641 -329.5598 0 908000 -329.5598 -329.5598 -0.048278482 -0.0060263926 -0.027667026 -0.11114203 -329.5598 0 908100 -329.5598 -329.5598 -0.037558147 -0.077441574 -0.034034803 -0.0011980635 -329.5598 0 908113 -329.5598 -329.5598 0.01601112 -0.00048575733 0.022775531 0.025743588 -329.5598 0 Loop time of 0.463427 on 1 procs for 584 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.559578068 -329.55979665 -329.55979665 Force two-norm initial, final = 0.245954 6.38309e-05 Force max component initial, final = 0.235728 3.1991e-05 Final line search alpha, max atom move = 1 3.1991e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39131 | 0.39131 | 0.39131 | 0.0 | 84.44 Neigh | 0.012258 | 0.012258 | 0.012258 | 0.0 | 2.65 Comm | 0.01417 | 0.01417 | 0.01417 | 0.0 | 3.06 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.045 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 908113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908113 -329.55932 -329.55932 3.5462508 1.9777185 -0.28218647 8.9432205 -329.55932 0 908200 -329.55933 -329.55933 -1.2686247 -0.74383398 -1.410421 -1.6516193 -329.55933 0 908300 -329.55933 -329.55933 -0.20345618 -0.079537196 0.0022555959 -0.53308695 -329.55933 0 908400 -329.55933 -329.55933 -0.063406275 -0.14324883 -0.051474469 0.0045044769 -329.55933 0 908500 -329.55933 -329.55933 -0.15676753 -0.14039501 -0.2757175 -0.054190079 -329.55933 0 908600 -329.55933 -329.55933 0.060391221 0.022701127 -0.08194241 0.24041495 -329.55933 0 908700 -329.55933 -329.55933 0.076054296 0.022701668 0.095375102 0.11008612 -329.55933 0 908800 -329.55933 -329.55933 0.023413151 0.024280621 0.036474969 0.0094838617 -329.55933 0 908865 -329.55933 -329.55933 -0.066948705 -0.12728935 -0.039390958 -0.034165803 -329.55933 0 Loop time of 0.628284 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.559319131 -329.559334624 -329.559334624 Force two-norm initial, final = 0.0203324 0.000172198 Force max component initial, final = 0.0111142 0.000158189 Final line search alpha, max atom move = 1 0.000158189 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53771 | 0.53771 | 0.53771 | 0.0 | 85.58 Neigh | 0.0073304 | 0.0073304 | 0.0073304 | 0.0 | 1.17 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 3.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.13 Other | | 0.06342 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908865 -329.57129 -329.57129 -67.62904 -17.644747 -18.819466 -166.42291 -329.57129 0 908900 -329.57146 -329.57146 5.2030128 12.550285 1.1556426 1.9031106 -329.57146 0 909000 -329.57147 -329.57147 0.8015491 2.6048223 0.02898713 -0.22916214 -329.57147 0 909100 -329.57147 -329.57147 0.18722639 0.54926967 0.035466261 -0.023056769 -329.57147 0 909200 -329.57147 -329.57147 0.028926983 0.02344538 0.05738106 0.0059545077 -329.57147 0 909300 -329.57147 -329.57147 0.020567327 0.028451301 0.0091495463 0.024101133 -329.57147 0 909400 -329.57147 -329.57147 0.0032351982 0.0050237692 0.0014989189 0.0031829065 -329.57147 0 909464 -329.57147 -329.57147 0.001250187 0.0024107095 -0.00015351575 0.0014933673 -329.57147 0 Loop time of 0.487428 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571285288 -329.571466581 -329.571466581 Force two-norm initial, final = 0.216515 4.78908e-06 Force max component initial, final = 0.206822 2.99573e-06 Final line search alpha, max atom move = 1 2.99573e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4094 | 0.4094 | 0.4094 | 0.0 | 83.99 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 2.89 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 3.16 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04783 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 909464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909464 -329.59506 -329.59506 -122.42302 -7.8892628 -33.17551 -326.2043 -329.59506 0 909500 -329.59569 -329.59569 0.67983435 -6.240736 6.8717178 1.4085212 -329.59569 0 909600 -329.59572 -329.59572 0.45010863 0.54804997 -0.50395103 1.306227 -329.59572 0 909700 -329.59572 -329.59572 -0.038682803 -0.027681863 -0.1073346 0.018968056 -329.59572 0 909800 -329.59572 -329.59572 -0.02173961 -0.021665105 -0.0051968151 -0.03835691 -329.59572 0 909900 -329.59572 -329.59572 0.017259814 0.0028126861 0.025442328 0.023524429 -329.59572 0 909947 -329.59572 -329.59572 -0.0032069467 -0.0054820164 -0.0064274978 0.0022886741 -329.59572 0 Loop time of 0.417645 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.595056545 -329.5957234 -329.5957234 Force two-norm initial, final = 0.421058 1.37835e-05 Force max component initial, final = 0.405365 7.98655e-06 Final line search alpha, max atom move = 1 7.98655e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34459 | 0.34459 | 0.34459 | 0.0 | 82.51 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 4.58 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 3.16 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.12 Other | | 0.04011 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909947 -329.62987 -329.62987 -163.98075 21.549915 -39.691561 -473.80059 -329.62987 0 910000 -329.63127 -329.63127 -29.452125 -21.465369 -43.540655 -23.350351 -329.63127 0 910100 -329.6313 -329.6313 0.14530293 0.31104291 0.41050806 -0.28564217 -329.6313 0 910200 -329.6313 -329.6313 0.46526269 0.23483067 -0.095287993 1.2562454 -329.6313 0 910300 -329.6313 -329.6313 -0.053085279 0.079835637 -0.52899692 0.28990544 -329.6313 0 910400 -329.6313 -329.6313 -0.1048626 -0.10911298 -0.038678081 -0.16679675 -329.6313 0 910450 -329.6313 -329.6313 -0.0036422399 -0.010966802 -0.0015070486 0.0015471311 -329.6313 0 Loop time of 0.421095 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.629873543 -329.631302198 -329.631302198 Force two-norm initial, final = 0.610878 2.25419e-05 Force max component initial, final = 0.588712 1.36236e-05 Final line search alpha, max atom move = 1 1.36236e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35558 | 0.35558 | 0.35558 | 0.0 | 84.44 Neigh | 0.011359 | 0.011359 | 0.011359 | 0.0 | 2.70 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 3.05 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04071 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910450 -329.6751 -329.6751 -203.16161 44.579251 -38.529584 -615.53449 -329.6751 0 910500 -329.67747 -329.67747 16.121862 -1.2265768 31.119141 18.473022 -329.67747 0 910600 -329.67756 -329.67756 0.40244788 0.45086341 0.24870061 0.50777962 -329.67756 0 910700 -329.67756 -329.67756 -0.54208048 -1.4403784 -0.11505949 -0.0708036 -329.67756 0 910800 -329.67756 -329.67756 -0.11557799 -0.036591623 -0.22515927 -0.084983068 -329.67756 0 910900 -329.67756 -329.67756 -0.031020485 -0.025569139 -0.034710276 -0.032782039 -329.67756 0 910926 -329.67756 -329.67756 0.0026237012 0.0056169124 0.0019246877 0.00032950359 -329.67756 0 Loop time of 0.41914 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.675097195 -329.677558593 -329.677558593 Force two-norm initial, final = 0.793431 8.9716e-06 Force max component initial, final = 0.7647 6.97601e-06 Final line search alpha, max atom move = 1 6.97601e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33718 | 0.33718 | 0.33718 | 0.0 | 80.44 Neigh | 0.029254 | 0.029254 | 0.029254 | 0.0 | 6.98 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 3.22 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.03864 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 910926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910926 -329.73048 -329.73048 -246.37765 51.135833 -32.763357 -757.50544 -329.73048 0 911000 -329.73422 -329.73422 12.931009 -1.6133516 1.2067883 39.199591 -329.73422 0 911100 -329.73428 -329.73428 4.1015359 1.4252236 3.1121604 7.7672238 -329.73428 0 911200 -329.73428 -329.73428 0.50258377 1.5009435 1.1702354 -1.1634275 -329.73428 0 911300 -329.73428 -329.73428 0.036377023 0.065378892 0.022611225 0.021140953 -329.73428 0 911400 -329.73428 -329.73428 0.012072886 0.0087783722 0.0012666085 0.026173678 -329.73428 0 911500 -329.73428 -329.73428 -0.0062205091 -0.012937851 -0.0053588376 -0.00036483888 -329.73428 0 911570 -329.73428 -329.73428 -0.0082053153 -0.0066650511 -0.0084569237 -0.0094939712 -329.73428 0 Loop time of 0.56105 on 1 procs for 644 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 = -329.730482394 -329.734278568 -329.734278568 Force two-norm initial, final = 0.974747 1.95782e-05 Force max component initial, final = 0.940889 1.17934e-05 Final line search alpha, max atom move = 1 1.17934e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44508 | 0.44508 | 0.44508 | 0.0 | 79.33 Neigh | 0.046711 | 0.046711 | 0.046711 | 0.0 | 8.33 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.25 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.11 Other | | 0.05032 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 114 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 : 911570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911570 -329.79618 -329.79618 -297.25975 38.631658 -29.455741 -900.95516 -329.79618 0 911600 -329.80131 -329.80131 74.541248 24.928595 105.67205 93.023095 -329.80131 0 911700 -329.8016 -329.8016 1.0198985 2.8563505 -0.036445719 0.23979056 -329.8016 0 911800 -329.80161 -329.80161 0.38059982 0.2155677 0.41186684 0.51436492 -329.80161 0 911900 -329.80161 -329.80161 -0.14000582 0.00069465833 -0.21380337 -0.20690875 -329.80161 0 912000 -329.80161 -329.80161 0.21482828 0.15717187 0.13363603 0.35367693 -329.80161 0 912100 -329.80161 -329.80161 -0.038972227 -0.10474608 0.0023543023 -0.014524906 -329.80161 0 912200 -329.80161 -329.80161 0.00037590015 -0.0054918858 0.0047435862 0.0018760001 -329.80161 0 912300 -329.80161 -329.80161 -0.0001659813 -4.627095e-05 -3.7247941e-05 -0.00041442502 -329.80161 0 912400 -329.80161 -329.80161 -4.241472e-07 -2.8363078e-07 -3.8429018e-07 -6.0452065e-07 -329.80161 0 912484 -329.80161 -329.80161 3.405783e-09 3.7447081e-09 5.6194803e-09 8.5316052e-10 -329.80161 0 Loop time of 0.792231 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 = -329.796179465 -329.801610888 -329.801610888 Force two-norm initial, final = 1.15677 1.41816e-11 Force max component initial, final = 1.1188 6.97644e-12 Final line search alpha, max atom move = 1 6.97644e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65725 | 0.65725 | 0.65725 | 0.0 | 82.96 Neigh | 0.034338 | 0.034338 | 0.034338 | 0.0 | 4.33 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 3.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.12 Other | | 0.0752 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912484 -329.87262 -329.87262 -348.75677 12.348835 -27.568899 -1031.0502 -329.87262 0 912500 -329.87916 -329.87916 89.406645 -6.5860413 152.11012 122.69586 -329.87916 0 912600 -329.87995 -329.87995 -2.1580091 -0.86258902 -2.4073322 -3.204106 -329.87995 0 912700 -329.87996 -329.87996 2.182637 3.7078094 -0.91854229 3.758644 -329.87996 0 912800 -329.87996 -329.87996 0.35696377 -0.19812682 0.55227225 0.71674589 -329.87996 0 912900 -329.87996 -329.87996 0.06598896 0.082020565 0.097197411 0.018748905 -329.87996 0 913000 -329.87996 -329.87996 0.024029666 -0.0043260791 0.092075578 -0.0156605 -329.87996 0 913100 -329.87996 -329.87996 -0.0046727371 -0.0075953555 0.00053139827 -0.006954254 -329.87996 0 913106 -329.87996 -329.87996 -4.2684081e-05 0.00081267171 -0.00038096023 -0.00055976372 -329.87996 0 Loop time of 0.518605 on 1 procs for 622 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 = -329.872619279 -329.879958831 -329.879958831 Force two-norm initial, final = 1.32257 3.1925e-06 Force max component initial, final = 1.27999 1.00839e-06 Final line search alpha, max atom move = 1 1.00839e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42449 | 0.42449 | 0.42449 | 0.0 | 81.85 Neigh | 0.029167 | 0.029167 | 0.029167 | 0.0 | 5.62 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 3.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.04789 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913106 -329.96021 -329.96021 -394.43557 -23.024115 -26.645566 -1133.637 -329.96021 0 913200 -329.96937 -329.96937 11.104959 4.1927502 8.6054218 20.516706 -329.96937 0 913300 -329.96945 -329.96945 0.21816265 0.44862083 0.23376968 -0.027902546 -329.96945 0 913400 -329.96945 -329.96945 0.29766816 0.24160968 -0.034488273 0.68588308 -329.96945 0 913500 -329.96945 -329.96945 0.073299794 0.10432096 0.015995051 0.099583372 -329.96945 0 913600 -329.96945 -329.96945 -0.013038494 -0.014141529 0.015069106 -0.040043059 -329.96945 0 913700 -329.96945 -329.96945 0.0022218971 -0.0048278583 0.0066373917 0.004856158 -329.96945 0 913800 -329.96945 -329.96945 6.0416584e-06 6.4153679e-05 -0.00034655585 0.00030052714 -329.96945 0 913900 -329.96945 -329.96945 1.6784006e-07 -4.0520759e-07 -6.1962957e-07 1.5283574e-06 -329.96945 0 914000 -329.96945 -329.96945 -9.5248633e-10 -2.2210491e-09 5.7114865e-10 -1.2075585e-09 -329.96945 0 914028 -329.96945 -329.96945 2.7929212e-12 1.513437e-08 4.1153712e-09 -1.9241362e-08 -329.96945 0 Loop time of 0.785657 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960210165 -329.969448683 -329.969448683 Force two-norm initial, final = 1.45555 3.16101e-11 Force max component initial, final = 1.40687 2.3883e-11 Final line search alpha, max atom move = 1 2.3883e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64126 | 0.64126 | 0.64126 | 0.0 | 81.62 Neigh | 0.045595 | 0.045595 | 0.045595 | 0.0 | 5.80 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 3.14 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.12 Other | | 0.07301 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914028 -330.05806 -330.05806 -427.9385 -59.322546 -24.050953 -1200.442 -330.05806 0 914100 -330.06876 -330.06876 1.6476856 18.27978 -2.7858082 -10.550915 -330.06876 0 914200 -330.0689 -330.0689 2.3187857 2.568093 -3.315426 7.70369 -330.0689 0 914300 -330.06891 -330.06891 0.71401017 0.8359161 2.0346299 -0.72851551 -330.06891 0 914400 -330.06891 -330.06891 0.42112478 1.3474832 0.25757129 -0.34168013 -330.06891 0 914500 -330.06891 -330.06891 0.022407249 0.018483716 0.0013333371 0.047404694 -330.06891 0 914600 -330.06891 -330.06891 0.036848528 0.053727189 0.060125564 -0.0033071684 -330.06891 0 914700 -330.06891 -330.06891 0.0003422443 -0.00024275527 0.00014044057 0.0011290476 -330.06891 0 914800 -330.06891 -330.06891 -1.3516346e-06 -2.460694e-06 -1.8687567e-06 2.7454686e-07 -330.06891 0 914858 -330.06891 -330.06891 3.8601183e-09 1.0038278e-08 3.6678013e-09 -2.1257244e-09 -330.06891 0 Loop time of 0.730704 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058061852 -330.068907478 -330.068907478 Force two-norm initial, final = 1.54481 2.36277e-11 Force max component initial, final = 1.48924 1.24461e-11 Final line search alpha, max atom move = 1 1.24461e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59783 | 0.59783 | 0.59783 | 0.0 | 81.82 Neigh | 0.039861 | 0.039861 | 0.039861 | 0.0 | 5.46 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 3.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.11 Other | | 0.06899 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914858 -330.16298 -330.16298 -433.35462 -80.108742 -4.3162796 -1215.6388 -330.16298 0 914900 -330.17437 -330.17437 39.892147 88.89066 9.1015589 21.684223 -330.17437 0 915000 -330.17469 -330.17469 10.8561 10.171494 27.471984 -5.0751794 -330.17469 0 915100 -330.17472 -330.17472 1.3396364 -1.0133471 3.583643 1.4486134 -330.17472 0 915200 -330.17473 -330.17473 -0.1166769 -0.51205112 0.049671964 0.11234846 -330.17473 0 915300 -330.17473 -330.17473 -0.20106084 -0.22502052 0.03324275 -0.41140475 -330.17473 0 915400 -330.17473 -330.17473 -0.21186078 -0.42761022 -0.41442408 0.20645194 -330.17473 0 915500 -330.17473 -330.17473 -0.0017268504 -0.006051165 0.00036895594 0.00050165785 -330.17473 0 915600 -330.17473 -330.17473 -0.0012836433 0.00010964226 -0.00066166602 -0.003298906 -330.17473 0 915700 -330.17473 -330.17473 4.6021062e-06 8.3327055e-06 -8.4260466e-07 6.3162176e-06 -330.17473 0 915800 -330.17473 -330.17473 -1.1748515e-08 1.6993722e-08 -1.3841488e-08 -3.8397779e-08 -330.17473 0 915865 -330.17473 -330.17473 -2.060542e-09 -1.2362146e-09 -5.5430011e-10 -4.3911112e-09 -330.17473 0 Loop time of 0.917498 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162982094 -330.174732124 -330.174732124 Force two-norm initial, final = 1.56797 7.05692e-12 Force max component initial, final = 1.50751 5.44669e-12 Final line search alpha, max atom move = 1 5.44669e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71758 | 0.71758 | 0.71758 | 0.0 | 78.21 Neigh | 0.084868 | 0.084868 | 0.084868 | 0.0 | 9.25 Comm | 0.030861 | 0.030861 | 0.030861 | 0.0 | 3.36 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.12 Other | | 0.08289 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915865 -330.26894 -330.26894 -409.08914 -93.169685 36.379766 -1170.4775 -330.26894 0 915900 -330.28034 -330.28034 -84.166978 5.6119518 -112.17369 -145.9392 -330.28034 0 916000 -330.2807 -330.2807 -17.934682 -6.1189608 -18.517802 -29.167284 -330.2807 0 916100 -330.28074 -330.28074 0.50066198 0.15698564 0.57890601 0.76609431 -330.28074 0 916200 -330.28074 -330.28074 -0.21315171 -0.62957127 -0.230244 0.22036015 -330.28074 0 916300 -330.28074 -330.28074 -0.0059503896 0.025317915 -0.028707531 -0.014461553 -330.28074 0 916400 -330.28074 -330.28074 -0.0024887988 -0.0020593669 -0.0039104732 -0.0014965563 -330.28074 0 916500 -330.28074 -330.28074 -0.0015370255 -0.0021747918 -0.0014549435 -0.0009813411 -330.28074 0 916532 -330.28074 -330.28074 -0.00035553625 -0.00036551349 -0.0013286084 0.00062751317 -330.28074 0 Loop time of 0.614706 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268938405 -330.280737427 -330.280737427 Force two-norm initial, final = 1.51451 1.89038e-06 Force max component initial, final = 1.45097 1.64634e-06 Final line search alpha, max atom move = 1 1.64634e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48924 | 0.48924 | 0.48924 | 0.0 | 79.59 Neigh | 0.046239 | 0.046239 | 0.046239 | 0.0 | 7.52 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.27 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.12 Other | | 0.05823 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916532 -330.36828 -330.36828 -376.9585 -131.41515 72.860688 -1072.321 -330.36828 0 916600 -330.37882 -330.37882 -2.8239037 1.3456772 20.418552 -30.23594 -330.37882 0 916700 -330.37901 -330.37901 0.62688358 0.87637072 0.68735062 0.31692939 -330.37901 0 916800 -330.37901 -330.37901 0.098618474 0.42911016 0.88099359 -1.0142483 -330.37901 0 916900 -330.37901 -330.37901 0.33125638 0.48824883 0.15852981 0.3469905 -330.37901 0 917000 -330.37901 -330.37901 -0.0092122064 0.080115006 -0.10816106 0.00040943405 -330.37901 0 917100 -330.37901 -330.37901 -0.0038568664 -0.0022413257 -0.0064809499 -0.0028483236 -330.37901 0 917170 -330.37901 -330.37901 -2.8005775e-06 -3.6809946e-05 2.7679238e-05 7.2897534e-07 -330.37901 0 Loop time of 0.582156 on 1 procs for 638 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368275571 -330.379012659 -330.379012659 Force two-norm initial, final = 1.39711 7.8926e-08 Force max component initial, final = 1.32886 4.55943e-08 Final line search alpha, max atom move = 1 4.55943e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4665 | 0.4665 | 0.4665 | 0.0 | 80.13 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 7.12 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 3.21 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05469 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917170 -330.45279 -330.45279 -314.4663 -172.8924 114.09371 -884.60021 -330.45279 0 917200 -330.46057 -330.46057 20.837683 -40.246494 82.243298 20.516243 -330.46057 0 917300 -330.46102 -330.46102 -0.085329002 0.74781198 0.40863693 -1.4124359 -330.46102 0 917400 -330.46103 -330.46103 -1.3414421 -1.2482922 -0.2128972 -2.5631371 -330.46103 0 917500 -330.46103 -330.46103 -0.91203775 -0.063279462 -1.7819122 -0.89092162 -330.46103 0 917600 -330.46103 -330.46103 -0.11189338 -0.11226992 -0.052027888 -0.17138234 -330.46103 0 917700 -330.46103 -330.46103 0.017476496 0.015901626 0.004634445 0.031893416 -330.46103 0 917783 -330.46103 -330.46103 0.00032943881 2.0264422e-06 0.00025693675 0.00072935324 -330.46103 0 Loop time of 0.528484 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452786427 -330.461027353 -330.461027353 Force two-norm initial, final = 1.17266 1.13525e-06 Force max component initial, final = 1.0959 9.03854e-07 Final line search alpha, max atom move = 1 9.03854e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41972 | 0.41972 | 0.41972 | 0.0 | 79.42 Neigh | 0.043176 | 0.043176 | 0.043176 | 0.0 | 8.17 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 3.27 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.11 Other | | 0.04759 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917783 -330.51478 -330.51478 -209.93463 -193.78309 155.57049 -591.5913 -330.51478 0 917800 -330.51841 -330.51841 127.56489 139.00932 124.33736 119.34801 -330.51841 0 917900 -330.51916 -330.51916 4.4848967 8.6483935 1.0175742 3.7887222 -330.51916 0 918000 -330.51918 -330.51918 -2.637655 -1.2038466 -1.4086661 -5.3004523 -330.51918 0 918100 -330.51918 -330.51918 -1.211448 0.022628125 -2.0591202 -1.5978519 -330.51918 0 918200 -330.51918 -330.51918 2.0722667 5.078299 0.61098109 0.52752014 -330.51918 0 918300 -330.51918 -330.51918 0.28562162 0.48267177 -0.18418471 0.5583778 -330.51918 0 918400 -330.51918 -330.51918 0.23447964 0.19820375 0.50771643 -0.002481259 -330.51918 0 918500 -330.51918 -330.51918 0.026981119 0.0091949642 0.077385474 -0.0056370822 -330.51918 0 918600 -330.51918 -330.51918 0.002341371 0.0025197783 0.0017825606 0.0027217743 -330.51918 0 918653 -330.51918 -330.51918 -0.003751445 -0.0046675447 0.00075664532 -0.0073434357 -330.51918 0 Loop time of 0.729381 on 1 procs for 870 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 = -330.514783511 -330.519184769 -330.519184769 Force two-norm initial, final = 0.826771 1.08463e-05 Force max component initial, final = 0.732716 9.09749e-06 Final line search alpha, max atom move = 1 9.09749e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59846 | 0.59846 | 0.59846 | 0.0 | 82.05 Neigh | 0.039201 | 0.039201 | 0.039201 | 0.0 | 5.37 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.13 Other | | 0.06778 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918653 -330.54966 -330.54966 -85.693367 -190.17947 190.07174 -256.97237 -330.54966 0 918700 -330.55065 -330.55065 2.0597967 3.3300915 1.9407014 0.90859723 -330.55065 0 918800 -330.55069 -330.55069 1.0172619 -1.6647838 1.980192 2.7363774 -330.55069 0 918900 -330.55069 -330.55069 0.4830774 0.80901019 0.62736231 0.012859702 -330.55069 0 919000 -330.55069 -330.55069 0.23767945 -0.21072016 0.27609034 0.64766817 -330.55069 0 919100 -330.55069 -330.55069 -0.11381241 -0.69670639 0.19979831 0.15547085 -330.55069 0 919200 -330.55069 -330.55069 -0.17551796 -0.42811732 -0.066316617 -0.032119927 -330.55069 0 919300 -330.55069 -330.55069 -0.016625903 -0.062527289 0.0046706319 0.0079789477 -330.55069 0 919400 -330.55069 -330.55069 -0.030003923 -0.024862883 -0.028914421 -0.036234464 -330.55069 0 919500 -330.55069 -330.55069 0.00042703628 0.0027760279 -0.0033868549 0.0018919358 -330.55069 0 919600 -330.55069 -330.55069 3.3618121e-06 -5.9783092e-05 0.00012739747 -5.7528941e-05 -330.55069 0 919700 -330.55069 -330.55069 -2.5521763e-07 5.1146122e-07 -1.3985663e-06 1.2145221e-07 -330.55069 0 919800 -330.55069 -330.55069 2.036778e-07 1.8830241e-07 1.8815706e-07 2.3457392e-07 -330.55069 0 919827 -330.55069 -330.55069 2.0188676e-09 4.4967459e-09 -9.7694323e-09 1.1329289e-08 -330.55069 0 Loop time of 0.990021 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.549661837 -330.550692287 -330.550692287 Force two-norm initial, final = 0.472511 3.19571e-11 Force max component initial, final = 0.318214 1.40311e-11 Final line search alpha, max atom move = 1 1.40311e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83435 | 0.83435 | 0.83435 | 0.0 | 84.28 Neigh | 0.027576 | 0.027576 | 0.027576 | 0.0 | 2.79 Comm | 0.030029 | 0.030029 | 0.030029 | 0.0 | 3.03 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.03 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.13 Other | | 0.09658 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919827 -330.55835 -330.55835 -13.694117 -207.26672 214.1037 -47.919332 -330.55835 0 919900 -330.55848 -330.55848 -2.1846579 -2.1300743 -0.96062407 -3.4632753 -330.55848 0 920000 -330.55848 -330.55848 -0.095533484 -0.28594634 -0.0096360363 0.0089819214 -330.55848 0 920100 -330.55848 -330.55848 0.0018238849 0.001241474 0.0014074847 0.002822696 -330.55848 0 920150 -330.55848 -330.55848 0.013019356 0.016148106 0.013929472 0.0089804899 -330.55848 0 Loop time of 0.269163 on 1 procs for 323 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558354234 -330.558482224 -330.558482224 Force two-norm initial, final = 0.374538 2.99708e-05 Force max component initial, final = 0.265106 2.00002e-05 Final line search alpha, max atom move = 1 2.00002e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22859 | 0.22859 | 0.22859 | 0.0 | 84.93 Neigh | 0.0058551 | 0.0058551 | 0.0058551 | 0.0 | 2.18 Comm | 0.008065 | 0.008065 | 0.008065 | 0.0 | 3.00 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.13 Other | | 0.02623 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 920150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920150 -330.54652 -330.54652 21.501214 -231.02762 221.28864 74.242625 -330.54652 0 920200 -330.54669 -330.54669 1.1578483 1.3040767 0.085267757 2.0842004 -330.54669 0 920300 -330.5467 -330.5467 -1.021963 -2.2143902 -0.31040145 -0.54109749 -330.5467 0 920400 -330.5467 -330.5467 -0.011017931 -0.17173713 -0.3530317 0.49171503 -330.5467 0 920500 -330.5467 -330.5467 -0.033441164 -0.050058346 -0.022320464 -0.027944681 -330.5467 0 920600 -330.5467 -330.5467 3.4233945e-05 -0.00070385796 0.0013560666 -0.00054950679 -330.5467 0 920676 -330.5467 -330.5467 2.9492267e-05 5.7852834e-05 1.8411608e-05 1.221236e-05 -330.5467 0 Loop time of 0.408574 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5465199 -330.546696252 -330.546696252 Force two-norm initial, final = 0.407963 8.4387e-08 Force max component initial, final = 0.286058 7.16588e-08 Final line search alpha, max atom move = 1 7.16588e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35159 | 0.35159 | 0.35159 | 0.0 | 86.05 Neigh | 0.0048099 | 0.0048099 | 0.0048099 | 0.0 | 1.18 Comm | 0.01189 | 0.01189 | 0.01189 | 0.0 | 2.91 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.12 Other | | 0.03967 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920676 -330.52026 -330.52026 46.927815 -237.4633 215.69707 162.54967 -330.52026 0 920700 -330.52068 -330.52068 4.7839482 18.859748 25.333523 -29.841427 -330.52068 0 920800 -330.5207 -330.5207 -1.6433502 -0.35590217 -0.84562816 -3.7285202 -330.5207 0 920900 -330.5207 -330.5207 -1.3244271 -2.4190416 -0.87067317 -0.68356666 -330.5207 0 921000 -330.5207 -330.5207 -0.87543387 -0.88599912 -1.4793452 -0.26095726 -330.5207 0 921100 -330.52071 -330.52071 -0.2738443 -0.0034259362 -0.27350141 -0.54460556 -330.52071 0 921200 -330.52071 -330.52071 -0.092451562 0.03820545 -0.18361044 -0.13194969 -330.52071 0 921300 -330.52071 -330.52071 -0.015729273 -0.02657134 2.7555047e-05 -0.020644035 -330.52071 0 921400 -330.52071 -330.52071 -8.1491546e-05 0.0001926243 0.00028693298 -0.00072403192 -330.52071 0 921466 -330.52071 -330.52071 2.0311379e-05 3.0141724e-05 2.7205048e-05 3.5873663e-06 -330.52071 0 Loop time of 0.669517 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520263613 -330.520705057 -330.520705057 Force two-norm initial, final = 0.450361 6.92466e-08 Force max component initial, final = 0.294032 3.73362e-08 Final line search alpha, max atom move = 1 3.73362e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 85.22 Neigh | 0.011135 | 0.011135 | 0.011135 | 0.0 | 1.66 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 3.00 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.06668 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 921466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921466 -330.48562 -330.48562 66.28109 -225.07232 201.51448 222.40111 -330.48562 0 921500 -330.48627 -330.48627 -1.7443915 -3.0083736 5.5289529 -7.7537538 -330.48627 0 921600 -330.48631 -330.48631 -0.63228964 -1.819631 1.5191245 -1.5963624 -330.48631 0 921700 -330.48631 -330.48631 -0.89393555 -1.4462378 -0.074545426 -1.1610234 -330.48631 0 921800 -330.48631 -330.48631 -0.27154357 -0.0054543918 -0.1529023 -0.65627403 -330.48631 0 921900 -330.48631 -330.48631 0.76269544 0.058299648 1.3615482 0.86823845 -330.48631 0 922000 -330.48631 -330.48631 0.18917554 0.3514819 0.035634186 0.18041052 -330.48631 0 922100 -330.48631 -330.48631 -0.033889834 -0.10811509 -0.08677772 0.093223308 -330.48631 0 922200 -330.48631 -330.48631 -0.0030098831 -2.3503175e-05 0.0025937652 -0.011599911 -330.48631 0 922300 -330.48631 -330.48631 -0.00023304585 -0.00043826045 -0.0003407359 7.9858797e-05 -330.48631 0 922400 -330.48631 -330.48631 -1.076257e-05 -2.822556e-05 3.6761315e-06 -7.738282e-06 -330.48631 0 922500 -330.48631 -330.48631 -4.003798e-07 -6.4372499e-07 -2.7651196e-07 -2.8090245e-07 -330.48631 0 922600 -330.48631 -330.48631 6.8160459e-08 6.7023315e-08 8.0881272e-08 5.6576791e-08 -330.48631 0 922668 -330.48631 -330.48631 2.9806891e-09 3.9793053e-09 4.3168779e-09 6.4588399e-10 -330.48631 0 Loop time of 0.982027 on 1 procs for 1202 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 = -330.485616129 -330.486306191 -330.486306191 Force two-norm initial, final = 0.473301 8.03012e-12 Force max component initial, final = 0.2787 5.34472e-12 Final line search alpha, max atom move = 1 5.34472e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83749 | 0.83749 | 0.83749 | 0.0 | 85.28 Neigh | 0.018282 | 0.018282 | 0.018282 | 0.0 | 1.86 Comm | 0.029774 | 0.029774 | 0.029774 | 0.0 | 3.03 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.12 Other | | 0.09506 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 922668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922668 -330.44811 -330.44811 79.469487 -190.65651 179.84524 249.21973 -330.44811 0 922700 -330.44885 -330.44885 -2.2207914 -4.7874136 -1.8274528 -0.047507913 -330.44885 0 922800 -330.44888 -330.44888 0.40201366 -0.14450933 -0.0078873037 1.3584376 -330.44888 0 922900 -330.44888 -330.44888 0.034259937 -0.028958759 0.13011432 0.0016242499 -330.44888 0 923000 -330.44888 -330.44888 0.14006012 -0.033275335 0.10560156 0.34785414 -330.44888 0 923100 -330.44888 -330.44888 0.044304457 0.032379613 0.057814234 0.042719525 -330.44888 0 923200 -330.44888 -330.44888 0.00023889218 0.00046574018 0.001215787 -0.00096485061 -330.44888 0 923300 -330.44888 -330.44888 -0.00066110562 -0.00071822747 -0.00052849741 -0.000736592 -330.44888 0 923307 -330.44888 -330.44888 -6.6049453e-05 3.261941e-05 -4.053602e-05 -0.00019023175 -330.44888 0 Loop time of 0.497434 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.448114798 -330.448884132 -330.448884132 Force two-norm initial, final = 0.459037 2.5897e-07 Force max component initial, final = 0.308615 2.3554e-07 Final line search alpha, max atom move = 1 2.3554e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42039 | 0.42039 | 0.42039 | 0.0 | 84.51 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 2.86 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 3.02 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.04703 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923307 -330.41254 -330.41254 83.886146 -131.70469 147.34804 236.01509 -330.41254 0 923400 -330.41321 -330.41321 0.78929347 5.0671922 1.2850966 -3.9844085 -330.41321 0 923500 -330.41321 -330.41321 -0.66321253 -1.0127954 0.44803799 -1.4248802 -330.41321 0 923600 -330.41321 -330.41321 -0.30205978 -0.45826047 -0.25302453 -0.19489435 -330.41321 0 923700 -330.41321 -330.41321 -0.29271544 -0.08903848 -0.25227134 -0.53683648 -330.41321 0 923800 -330.41321 -330.41321 -0.004295737 0.0021364589 -0.015560946 0.00053727612 -330.41321 0 923900 -330.41321 -330.41321 -0.0001876273 -0.0010165415 -5.6538491e-05 0.00051019804 -330.41321 0 924000 -330.41321 -330.41321 -1.2948904e-06 -6.2940664e-08 1.399544e-06 -5.2212747e-06 -330.41321 0 924090 -330.41321 -330.41321 -1.5783505e-07 -1.538084e-07 -1.6579979e-07 -1.5389696e-07 -330.41321 0 Loop time of 0.639196 on 1 procs for 783 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 = -330.41254307 -330.413213451 -330.413213451 Force two-norm initial, final = 0.393175 3.39054e-10 Force max component initial, final = 0.29228 2.05322e-10 Final line search alpha, max atom move = 1 2.05322e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 84.85 Neigh | 0.015022 | 0.015022 | 0.015022 | 0.0 | 2.35 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 3.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.06155 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924090 -330.383 -330.383 83.674731 -49.6468 109.09108 191.57992 -330.383 0 924100 -330.38337 -330.38337 29.910669 111.97244 -49.962099 27.721664 -330.38337 0 924200 -330.38345 -330.38345 -0.17206169 -0.27428553 0.35022945 -0.59212899 -330.38345 0 924300 -330.38346 -330.38346 0.044617949 0.28137517 0.032897098 -0.18041842 -330.38346 0 924400 -330.38346 -330.38346 -0.31302133 -0.096609896 -0.66041541 -0.18203869 -330.38346 0 924482 -330.38346 -330.38346 -0.0004181887 -0.0074029149 0.0029999754 0.0031483735 -330.38346 0 Loop time of 0.331792 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383004541 -330.383455839 -330.383455839 Force two-norm initial, final = 0.291217 3.32228e-05 Force max component initial, final = 0.237268 9.16977e-06 Final line search alpha, max atom move = 1 9.16977e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26948 | 0.26948 | 0.26948 | 0.0 | 81.22 Neigh | 0.020567 | 0.020567 | 0.020567 | 0.0 | 6.20 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 3.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.11 Other | | 0.03076 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924482 -330.36269 -330.36269 64.67429 12.99466 64.270738 116.75747 -330.36269 0 924500 -330.36288 -330.36288 0.98069822 -2.5698896 1.5660538 3.9459305 -330.36288 0 924600 -330.36289 -330.36289 1.6080734 0.25455406 3.34929 1.2203763 -330.36289 0 924700 -330.36289 -330.36289 0.46268013 -0.10740587 0.80893031 0.68651594 -330.36289 0 924800 -330.36289 -330.36289 0.38752293 0.04118718 0.62539856 0.49598305 -330.36289 0 924900 -330.36289 -330.36289 -0.091848752 0.071841767 -0.136345 -0.21104302 -330.36289 0 925000 -330.36289 -330.36289 -0.14511046 -0.31344203 -0.077288962 -0.044600379 -330.36289 0 925100 -330.36289 -330.36289 -0.046791496 -0.033059834 -0.10194197 -0.0053726854 -330.36289 0 925200 -330.36289 -330.36289 -0.036780807 -0.035349798 -0.032961859 -0.042030763 -330.36289 0 925300 -330.36289 -330.36289 -0.0003118219 -0.00067262181 0.00030103009 -0.00056387397 -330.36289 0 925400 -330.36289 -330.36289 -1.0593427e-06 -7.9112634e-07 -1.4029891e-06 -9.8391269e-07 -330.36289 0 925500 -330.36289 -330.36289 4.7900882e-08 1.072037e-07 2.8713699e-08 7.7852497e-09 -330.36289 0 925531 -330.36289 -330.36289 8.9253049e-08 9.4380425e-08 1.1603914e-07 5.7339581e-08 -330.36289 0 Loop time of 0.872779 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362694259 -330.362892253 -330.362892253 Force two-norm initial, final = 0.17441 1.9872e-10 Force max component initial, final = 0.144613 1.43732e-10 Final line search alpha, max atom move = 1 1.43732e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75039 | 0.75039 | 0.75039 | 0.0 | 85.98 Neigh | 0.0076714 | 0.0076714 | 0.0076714 | 0.0 | 0.88 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 2.97 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.03 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.12 Other | | 0.08743 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925531 -330.35333 -330.35333 14.853201 12.597493 13.845094 18.117016 -330.35333 0 925600 -330.35335 -330.35335 1.3542499 0.93460161 0.81336301 2.3147849 -330.35335 0 925700 -330.35335 -330.35335 0.26169855 0.43714015 0.24657639 0.1013791 -330.35335 0 925800 -330.35335 -330.35335 0.53868101 0.23008115 0.20525283 1.1807091 -330.35335 0 925900 -330.35336 -330.35336 -0.022867091 0.0052277292 -0.13256314 0.058734136 -330.35336 0 925955 -330.35336 -330.35336 0.022103669 0.060238827 -0.00463699 0.010709169 -330.35336 0 Loop time of 0.368916 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353328497 -330.353355033 -330.353355033 Force two-norm initial, final = 0.0382869 0.000112678 Force max component initial, final = 0.0224407 7.46151e-05 Final line search alpha, max atom move = 1 7.46151e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31582 | 0.31582 | 0.31582 | 0.0 | 85.61 Neigh | 0.0042446 | 0.0042446 | 0.0042446 | 0.0 | 1.15 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 2.98 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.0373 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 925955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925955 -330.35531 -330.35531 -51.566313 -25.733048 -38.861332 -90.104559 -330.35531 0 926000 -330.35536 -330.35536 1.7489998 4.7537315 0.30434503 0.18892299 -330.35536 0 926100 -330.35537 -330.35537 -4.2044928 -1.39775 -5.6335521 -5.5821762 -330.35537 0 926200 -330.35537 -330.35537 0.48886891 0.29219035 0.28999136 0.88442501 -330.35537 0 926300 -330.35537 -330.35537 -0.033569284 -0.15483235 0.0020480545 0.05207644 -330.35537 0 926400 -330.35537 -330.35537 -0.00031543647 -0.0026662314 -4.5509934e-05 0.0017654319 -330.35537 0 926500 -330.35537 -330.35537 -0.00034628407 0.00018714604 0.00067818487 -0.0019041831 -330.35537 0 926600 -330.35537 -330.35537 1.988495e-05 1.8784258e-05 8.5706823e-06 3.2299911e-05 -330.35537 0 926640 -330.35537 -330.35537 3.0080948e-06 -1.3151975e-05 4.0598597e-06 1.8116399e-05 -330.35537 0 Loop time of 0.586942 on 1 procs for 685 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 = -330.355306678 -330.35536862 -330.35536862 Force two-norm initial, final = 0.1281 3.14889e-08 Force max component initial, final = 0.11161 2.24403e-08 Final line search alpha, max atom move = 1 2.24403e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49361 | 0.49361 | 0.49361 | 0.0 | 84.10 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 2.91 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 3.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05753 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 926640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926640 -330.36833 -330.36833 -102.65273 -32.798059 -87.496555 -187.66358 -330.36833 0 926700 -330.36861 -330.36861 2.8052501 0.55563601 5.7448261 2.115288 -330.36861 0 926800 -330.36863 -330.36863 1.5012724 1.7910682 0.67380132 2.0389475 -330.36863 0 926900 -330.36863 -330.36863 0.8721273 0.13449498 0.61127686 1.8706101 -330.36863 0 927000 -330.36863 -330.36863 0.2144416 0.15913964 0.24262902 0.24155614 -330.36863 0 927100 -330.36863 -330.36863 0.090257103 0.027582317 0.11405786 0.12913113 -330.36863 0 927200 -330.36863 -330.36863 -0.0078052828 -0.0086255565 -0.0074158567 -0.0073744353 -330.36863 0 927300 -330.36863 -330.36863 0.00031911409 0.00027825108 0.00020751833 0.00047157287 -330.36863 0 927365 -330.36863 -330.36863 5.0382432e-06 0.00011258838 -9.1688907e-05 -5.7847401e-06 -330.36863 0 Loop time of 0.608621 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368327879 -330.368630762 -330.368630762 Force two-norm initial, final = 0.266024 2.1202e-07 Force max component initial, final = 0.232442 1.39439e-07 Final line search alpha, max atom move = 1 1.39439e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50507 | 0.50507 | 0.50507 | 0.0 | 82.99 Neigh | 0.025575 | 0.025575 | 0.025575 | 0.0 | 4.20 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.07 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.05839 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927365 -330.39102 -330.39102 -123.78186 20.738366 -129.1905 -262.89344 -330.39102 0 927400 -330.39162 -330.39162 -14.76713 -15.460715 10.341179 -39.181855 -330.39162 0 927500 -330.39165 -330.39165 0.84999932 0.21988029 2.4250873 -0.094969616 -330.39165 0 927600 -330.39165 -330.39165 -0.27659847 -0.46038017 -0.38976332 0.020348082 -330.39165 0 927700 -330.39165 -330.39165 -0.4436062 -0.76370867 -0.24651021 -0.32059972 -330.39165 0 927800 -330.39165 -330.39165 -0.067429911 -0.047891986 -0.076842307 -0.077555441 -330.39165 0 927900 -330.39165 -330.39165 -0.078351641 -0.04740349 -0.12680437 -0.060847059 -330.39165 0 928000 -330.39165 -330.39165 -0.022736919 -0.048484061 0.015067437 -0.034794133 -330.39165 0 928100 -330.39165 -330.39165 6.6477616e-05 9.3108034e-06 0.00013845154 5.1670508e-05 -330.39165 0 928110 -330.39165 -330.39165 -0.00023463686 0.00028503338 -0.00066715626 -0.0003217877 -330.39165 0 Loop time of 0.600023 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391021095 -330.391648614 -330.391648614 Force two-norm initial, final = 0.372975 1.18068e-06 Force max component initial, final = 0.325589 8.26182e-07 Final line search alpha, max atom move = 1 8.26182e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50485 | 0.50485 | 0.50485 | 0.0 | 84.14 Neigh | 0.018387 | 0.018387 | 0.018387 | 0.0 | 3.06 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.06 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.13 Other | | 0.05746 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 928110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928110 -330.42068 -330.42068 -130.62827 94.990144 -166.6871 -320.18784 -330.42068 0 928200 -330.42162 -330.42162 -1.5390496 2.8155236 -4.4830747 -2.9495978 -330.42162 0 928300 -330.42163 -330.42163 -1.0208881 0.15466816 -0.24088186 -2.9764506 -330.42163 0 928400 -330.42163 -330.42163 0.27782414 0.30330548 0.25796925 0.2721977 -330.42163 0 928500 -330.42163 -330.42163 -0.14719833 -0.25553989 -0.29252049 0.10646537 -330.42163 0 928600 -330.42163 -330.42163 0.036269264 0.051613434 0.18944031 -0.13224595 -330.42163 0 928700 -330.42163 -330.42163 -0.019275053 -0.009544507 -0.029715278 -0.018565373 -330.42163 0 928800 -330.42163 -330.42163 0.0028896967 -0.0020594223 0.0054511739 0.0052773386 -330.42163 0 928900 -330.42163 -330.42163 -0.00029020128 -0.00030414957 -0.00032369612 -0.00024275815 -330.42163 0 929000 -330.42163 -330.42163 -2.0595752e-06 7.9093194e-07 -4.2077437e-06 -2.7619137e-06 -330.42163 0 929100 -330.42163 -330.42163 -3.2664777e-09 -2.1671486e-09 -5.3264666e-09 -2.3058179e-09 -330.42163 0 929119 -330.42163 -330.42163 -2.7571169e-09 -5.7174422e-10 -2.817828e-09 -4.8817785e-09 -330.42163 0 Loop time of 0.815558 on 1 procs for 1009 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.420682413 -330.421634265 -330.421634265 Force two-norm initial, final = 0.472797 7.42936e-12 Force max component initial, final = 0.396499 6.04594e-12 Final line search alpha, max atom move = 1 6.04594e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68918 | 0.68918 | 0.68918 | 0.0 | 84.50 Neigh | 0.02076 | 0.02076 | 0.02076 | 0.0 | 2.55 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 3.05 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.07951 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 929119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929119 -330.45385 -330.45385 -135.40014 149.33875 -200.56561 -354.97355 -330.45385 0 929200 -330.45502 -330.45502 -28.692935 -14.303882 -24.889009 -46.885915 -330.45502 0 929300 -330.45504 -330.45504 -0.52997396 -0.71185811 -0.77214286 -0.10592092 -330.45504 0 929400 -330.45504 -330.45504 0.43775965 1.2926593 0.050168776 -0.029549168 -330.45504 0 929500 -330.45504 -330.45504 0.72647465 0.77449128 0.28057242 1.1243603 -330.45504 0 929600 -330.45504 -330.45504 0.071575218 0.43651188 0.037022522 -0.25880875 -330.45504 0 929700 -330.45504 -330.45504 0.048211386 0.29165069 -0.33463792 0.18762139 -330.45504 0 929800 -330.45504 -330.45504 0.004221153 0.061508931 -0.061588994 0.012743522 -330.45504 0 929900 -330.45504 -330.45504 0.0042360246 0.012035186 -0.0023046255 0.0029775133 -330.45504 0 930000 -330.45504 -330.45504 -3.1348515e-05 -0.0019606538 0.00019917695 0.0016674313 -330.45504 0 930071 -330.45504 -330.45504 -3.8455523e-08 -2.485394e-05 1.940505e-05 5.3335234e-06 -330.45504 0 Loop time of 0.803374 on 1 procs for 952 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.453853649 -330.455042499 -330.455042499 Force two-norm initial, final = 0.548233 5.67491e-08 Force max component initial, final = 0.439522 3.07616e-08 Final line search alpha, max atom move = 1 3.07616e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6718 | 0.6718 | 0.6718 | 0.0 | 83.62 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 3.50 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 3.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.13 Other | | 0.07753 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930071 -330.48639 -330.48639 -129.38868 185.70125 -226.62304 -347.24425 -330.48639 0 930100 -330.48746 -330.48746 -14.873609 26.185726 0.47034727 -71.276899 -330.48746 0 930200 -330.48757 -330.48757 -2.7177107 -4.353688 -3.8689717 0.069527533 -330.48757 0 930300 -330.48758 -330.48758 -0.19034567 0.067959533 0.45113836 -1.0901349 -330.48758 0 930400 -330.48758 -330.48758 0.12450591 0.08556378 0.18449538 0.10345856 -330.48758 0 930500 -330.48758 -330.48758 0.04930869 0.092236781 0.16077611 -0.10508682 -330.48758 0 930600 -330.48758 -330.48758 -0.0051286355 -0.010471835 0.0019001461 -0.0068142174 -330.48758 0 930700 -330.48758 -330.48758 7.7803671e-05 -0.00042791712 0.00024378532 0.00041754282 -330.48758 0 930797 -330.48758 -330.48758 -5.4488891e-07 -3.969918e-05 1.4270071e-05 2.3794442e-05 -330.48758 0 Loop time of 0.628538 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486393915 -330.487576495 -330.487576495 Force two-norm initial, final = 0.57179 1.30225e-07 Force max component initial, final = 0.429894 4.91261e-08 Final line search alpha, max atom move = 1 4.91261e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51187 | 0.51187 | 0.51187 | 0.0 | 81.44 Neigh | 0.0358 | 0.0358 | 0.0358 | 0.0 | 5.70 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 3.20 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.12 Other | | 0.05988 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 91 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930797 -330.51279 -330.51279 -102.137 212.93438 -244.31048 -275.03489 -330.51279 0 930800 -330.51293 -330.51293 50.936677 -10.582247 105.87419 57.518086 -330.51293 0 930900 -330.51356 -330.51356 1.5027381 -1.3732467 3.3344185 2.5470423 -330.51356 0 931000 -330.51357 -330.51357 0.95841122 0.32248795 2.9765981 -0.42385245 -330.51357 0 931100 -330.51357 -330.51357 0.42562339 1.9703293 -0.4242969 -0.26916223 -330.51357 0 931200 -330.51357 -330.51357 -0.22444992 -0.30123118 -0.4079567 0.035838105 -330.51357 0 931300 -330.51357 -330.51357 -0.090744272 -0.15777234 -0.083840834 -0.030619646 -330.51357 0 931400 -330.51357 -330.51357 -0.10766147 -0.10352867 -0.22113657 0.0016808275 -330.51357 0 931500 -330.51357 -330.51357 -0.0090551733 -0.04002398 -0.015516121 0.028374581 -330.51357 0 931543 -330.51357 -330.51357 -0.0013765771 0.058400456 -0.072244634 0.0097144466 -330.51357 0 Loop time of 0.631363 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.512789417 -330.513569427 -330.513569427 Force two-norm initial, final = 0.532313 0.000118838 Force max component initial, final = 0.340453 8.94399e-05 Final line search alpha, max atom move = 1 8.94399e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51159 | 0.51159 | 0.51159 | 0.0 | 81.03 Neigh | 0.039196 | 0.039196 | 0.039196 | 0.0 | 6.21 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.21 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.05939 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931543 -330.52599 -330.52599 -48.933795 234.66201 -249.70349 -131.75991 -330.52599 0 931600 -330.52626 -330.52626 -1.4212452 -2.672518 -2.3556977 0.76448016 -330.52626 0 931700 -330.52627 -330.52627 1.8139069 6.3770928 -0.37793153 -0.55744054 -330.52627 0 931800 -330.52627 -330.52627 -0.24739452 -0.53545662 -0.25982226 0.053095314 -330.52627 0 931900 -330.52627 -330.52627 -0.25638557 -0.30243994 -0.20713924 -0.25957752 -330.52627 0 932000 -330.52627 -330.52627 0.10273955 0.094692246 0.11794904 0.095577349 -330.52627 0 932100 -330.52627 -330.52627 -0.016443165 0.0072373664 -0.025480322 -0.031086541 -330.52627 0 932200 -330.52627 -330.52627 0.0010821157 0.00065319266 0.0058903522 -0.0032971978 -330.52627 0 932295 -330.52627 -330.52627 1.7252139e-06 3.4216184e-06 1.9107214e-05 -1.7353191e-05 -330.52627 0 Loop time of 0.613503 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52598512 -330.526268379 -330.526268379 Force two-norm initial, final = 0.456292 1.02484e-07 Force max component initial, final = 0.309069 2.66593e-08 Final line search alpha, max atom move = 1 2.66593e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51657 | 0.51657 | 0.51657 | 0.0 | 84.20 Neigh | 0.017149 | 0.017149 | 0.017149 | 0.0 | 2.80 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 3.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.06006 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 932295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932295 -330.51905 -330.51905 29.431261 248.05995 -239.10277 79.336601 -330.51905 0 932300 -330.5192 -330.5192 -98.058219 -100.06514 -14.925294 -179.18422 -330.5192 0 932400 -330.51926 -330.51926 -0.25045589 -0.033558782 0.33925776 -1.0570666 -330.51926 0 932500 -330.51926 -330.51926 0.52767244 0.43510908 -0.18615274 1.334061 -330.51926 0 932600 -330.51926 -330.51926 -0.28314085 -0.55902162 0.17842217 -0.4688231 -330.51926 0 932700 -330.51926 -330.51926 0.020569757 0.050984494 0.012589475 -0.0018646992 -330.51926 0 932756 -330.51926 -330.51926 0.0012876046 0.0030883304 -0.00086772692 0.0016422104 -330.51926 0 Loop time of 0.39438 on 1 procs for 461 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 = -330.519049149 -330.519262994 -330.519262994 Force two-norm initial, final = 0.438883 1.12651e-05 Force max component initial, final = 0.307023 3.82129e-06 Final line search alpha, max atom move = 1 3.82129e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33416 | 0.33416 | 0.33416 | 0.0 | 84.73 Neigh | 0.0088601 | 0.0088601 | 0.0088601 | 0.0 | 2.25 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 3.02 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03889 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 932756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932756 -330.48538 -330.48538 201.0131 311.21724 -212.70967 504.53172 -330.48538 0 932800 -330.48759 -330.48759 -2.811067 -7.7537292 0.51206224 -1.1915341 -330.48759 0 932900 -330.48767 -330.48767 -1.3544069 7.8440713 2.3810086 -14.288301 -330.48767 0 933000 -330.48768 -330.48768 -0.26634292 -2.1287537 2.7492197 -1.4194948 -330.48768 0 933100 -330.48768 -330.48768 -0.92212983 -0.67687447 -1.6252838 -0.46423117 -330.48768 0 933200 -330.48768 -330.48768 -0.033779021 -0.15950196 -0.091304906 0.1494698 -330.48768 0 933300 -330.48768 -330.48768 0.0060420923 0.041577422 -0.045385829 0.021934684 -330.48768 0 933400 -330.48768 -330.48768 -0.0049929706 0.0062371723 -0.043075094 0.02185901 -330.48768 0 933500 -330.48768 -330.48768 -0.00035461915 0.00030415896 -0.0010842671 -0.0002837493 -330.48768 0 933593 -330.48768 -330.48768 2.076251e-05 -0.00011801897 6.2894582e-05 0.00011741192 -330.48768 0 Loop time of 0.704518 on 1 procs for 837 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 = -330.485384573 -330.487681029 -330.487681029 Force two-norm initial, final = 0.799641 2.2678e-07 Force max component initial, final = 0.624471 1.46066e-07 Final line search alpha, max atom move = 1 1.46066e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57925 | 0.57925 | 0.57925 | 0.0 | 82.22 Neigh | 0.034998 | 0.034998 | 0.034998 | 0.0 | 4.97 Comm | 0.022311 | 0.022311 | 0.022311 | 0.0 | 3.17 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.12 Other | | 0.06691 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 933593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933593 -330.4216 -330.4216 410.12689 365.21206 -172.46976 1037.6384 -330.4216 0 933600 -330.42704 -330.42704 -28.782987 37.902858 -54.043953 -70.207867 -330.42704 0 933700 -330.4295 -330.4295 0.21366933 -0.00049556655 -0.1558758 0.79737937 -330.4295 0 933800 -330.42951 -330.42951 -0.54970637 -2.6305226 0.058159524 0.92324394 -330.42951 0 933900 -330.42951 -330.42951 -0.24107697 -0.34605764 0.10810709 -0.48528035 -330.42951 0 934000 -330.42951 -330.42951 -0.0073785138 0.016369453 -0.038864352 0.00035935737 -330.42951 0 934094 -330.42951 -330.42951 0.00032852387 -0.0028703741 -0.00034817407 0.0042041198 -330.42951 0 Loop time of 0.401015 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421602581 -330.429506982 -330.429506982 Force two-norm initial, final = 1.42411 6.78623e-06 Force max component initial, final = 1.2845 5.20272e-06 Final line search alpha, max atom move = 1 5.20272e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32074 | 0.32074 | 0.32074 | 0.0 | 79.98 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 7.41 Comm | 0.013347 | 0.013347 | 0.013347 | 0.0 | 3.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03667 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 934094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934094 -330.33728 -330.33728 505.9357 308.52083 -126.71854 1336.0048 -330.33728 0 934100 -330.3459 -330.3459 94.118317 -41.916285 261.37292 62.898318 -330.3459 0 934200 -330.34945 -330.34945 -11.97146 2.9479978 -36.72576 -2.1366178 -330.34945 0 934300 -330.34949 -330.34949 0.95992562 -1.6009649 2.7451399 1.7356019 -330.34949 0 934400 -330.34949 -330.34949 1.4718665 -0.15310816 3.1213005 1.4474071 -330.34949 0 934500 -330.34949 -330.34949 0.11578268 0.10808773 0.096306177 0.14295414 -330.34949 0 934600 -330.34949 -330.34949 -0.0079685436 -0.040540496 -0.032519435 0.0491543 -330.34949 0 934636 -330.34949 -330.34949 -0.095417675 -0.091725844 -0.18497847 -0.0095487075 -330.34949 0 Loop time of 0.475435 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 = -330.337278512 -330.349491859 -330.349491859 Force two-norm initial, final = 1.76681 0.000261045 Force max component initial, final = 1.65432 0.000229189 Final line search alpha, max atom move = 1 0.000229189 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3789 | 0.3789 | 0.3789 | 0.0 | 79.69 Neigh | 0.035985 | 0.035985 | 0.035985 | 0.0 | 7.57 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 3.27 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.04435 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934636 -330.24106 -330.24106 535.04986 217.81273 -82.008056 1469.3449 -330.24106 0 934700 -330.25521 -330.25521 17.58013 -13.630101 29.402447 36.968043 -330.25521 0 934800 -330.25537 -330.25537 0.10387561 0.037517333 0.9749838 -0.70087431 -330.25537 0 934900 -330.25537 -330.25537 -1.1058584 -1.8428649 -1.6167527 0.1420425 -330.25537 0 935000 -330.25537 -330.25537 -0.28620015 -0.85367181 0.12556906 -0.1304977 -330.25537 0 935100 -330.25537 -330.25537 -0.10143455 -0.12135691 -0.11382557 -0.069121163 -330.25537 0 935200 -330.25537 -330.25537 -0.038549813 -0.042074394 0.056421671 -0.12999672 -330.25537 0 935203 -330.25537 -330.25537 0.013278887 0.012371346 0.010021802 0.017443512 -330.25537 0 Loop time of 0.479543 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241058805 -330.25537493 -330.25537493 Force two-norm initial, final = 1.91218 3.73994e-05 Force max component initial, final = 1.82006 2.15993e-05 Final line search alpha, max atom move = 1 2.15993e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3869 | 0.3869 | 0.3869 | 0.0 | 80.68 Neigh | 0.032308 | 0.032308 | 0.032308 | 0.0 | 6.74 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 3.19 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.04436 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935203 -330.1402 -330.1402 541.07072 143.66049 -38.957541 1518.5092 -330.1402 0 935300 -330.15484 -330.15484 4.7099834 1.2472589 10.271496 2.6111948 -330.15484 0 935400 -330.1549 -330.1549 -0.7226559 -0.9864578 -1.0286411 -0.15286883 -330.1549 0 935500 -330.1549 -330.1549 -0.78329672 -0.65348691 0.40585859 -2.1022618 -330.1549 0 935584 -330.1549 -330.1549 0.039993647 0.04464535 0.044793705 0.030541885 -330.1549 0 Loop time of 0.344434 on 1 procs for 381 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140203958 -330.154903824 -330.154903824 Force two-norm initial, final = 1.96225 0.000103293 Force max component initial, final = 1.88165 5.55304e-05 Final line search alpha, max atom move = 1 5.55304e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26434 | 0.26434 | 0.26434 | 0.0 | 76.74 Neigh | 0.036996 | 0.036996 | 0.036996 | 0.0 | 10.74 Comm | 0.011766 | 0.011766 | 0.011766 | 0.0 | 3.42 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.11 Other | | 0.03091 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 91 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 : 935584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935584 -330.04109 -330.04109 537.67656 101.23984 0.83781026 1510.952 -330.04109 0 935600 -330.05397 -330.05397 8.344983 -4.5968346 -7.4432733 37.075057 -330.05397 0 935700 -330.05514 -330.05514 1.2238129 2.170899 1.7479583 -0.24741854 -330.05514 0 935800 -330.05516 -330.05516 -0.96088425 -1.6156575 -1.1490704 -0.1179249 -330.05516 0 935900 -330.05516 -330.05516 -0.62883568 -0.18823399 -0.48442473 -1.2138483 -330.05516 0 936000 -330.05516 -330.05516 -0.35014859 -0.90097685 -0.6059544 0.45648546 -330.05516 0 936100 -330.05516 -330.05516 -0.076809291 0.0016792299 0.078294888 -0.31040199 -330.05516 0 936200 -330.05516 -330.05516 -0.025504156 -0.042363411 -0.070024975 0.035875917 -330.05516 0 936300 -330.05516 -330.05516 -0.0002076649 -0.00243945 -0.00237357 0.0041900253 -330.05516 0 936400 -330.05516 -330.05516 6.0338024e-07 1.5382036e-06 3.0165493e-06 -2.7446122e-06 -330.05516 0 936500 -330.05516 -330.05516 8.0969733e-08 2.7214444e-07 -2.7595525e-07 2.4672001e-07 -330.05516 0 936519 -330.05516 -330.05516 -5.6159351e-08 -1.0445626e-07 2.6520865e-08 -9.0542655e-08 -330.05516 0 Loop time of 0.792209 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041088147 -330.055164669 -330.055164669 Force two-norm initial, final = 1.94684 1.75051e-10 Force max component initial, final = 1.87299 1.29567e-10 Final line search alpha, max atom move = 1 1.29567e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65671 | 0.65671 | 0.65671 | 0.0 | 82.90 Neigh | 0.032552 | 0.032552 | 0.032552 | 0.0 | 4.11 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 3.13 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.12 Other | | 0.07696 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936519 -329.94903 -329.94903 517.53339 72.408526 29.040414 1451.1512 -329.94903 0 936600 -329.96143 -329.96143 31.355959 48.054831 13.859976 32.153071 -329.96143 0 936700 -329.96153 -329.96153 2.907086 6.2386215 2.0983033 0.38433329 -329.96153 0 936800 -329.96153 -329.96153 0.75068833 0.6325725 1.8063811 -0.18688856 -329.96153 0 936900 -329.96153 -329.96153 -0.090021967 -0.46439794 -0.13313942 0.32747147 -329.96153 0 937000 -329.96153 -329.96153 0.26021413 0.33249976 0.4699485 -0.021805872 -329.96153 0 937100 -329.96153 -329.96153 0.26595221 0.060555574 0.28621123 0.45108982 -329.96153 0 937200 -329.96153 -329.96153 -0.014772796 -0.01678848 0.089603223 -0.11713313 -329.96153 0 937300 -329.96153 -329.96153 0.0090985393 0.012255961 0.0061718418 0.0088678149 -329.96153 0 937337 -329.96153 -329.96153 -0.00010563886 -0.00011145738 -0.00014654351 -5.8915681e-05 -329.96153 0 Loop time of 0.768599 on 1 procs for 818 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949032684 -329.961533794 -329.961533794 Force two-norm initial, final = 1.86702 3.16097e-07 Force max component initial, final = 1.79958 1.81801e-07 Final line search alpha, max atom move = 1 1.81801e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63464 | 0.63464 | 0.63464 | 0.0 | 82.57 Neigh | 0.040967 | 0.040967 | 0.040967 | 0.0 | 5.33 Comm | 0.023338 | 0.023338 | 0.023338 | 0.0 | 3.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.12 Other | | 0.06857 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937337 -329.86649 -329.86649 462.90148 26.986079 33.415305 1328.3031 -329.86649 0 937400 -329.87663 -329.87663 -12.447728 -17.847543 27.27771 -46.773352 -329.87663 0 937500 -329.87675 -329.87675 -0.20180671 -0.53835105 -1.1635331 1.0964641 -329.87675 0 937600 -329.87675 -329.87675 -0.24145951 -0.13886668 0.026815487 -0.61232734 -329.87675 0 937700 -329.87675 -329.87675 0.0044475996 -0.32815986 0.060251373 0.28125129 -329.87675 0 937800 -329.87675 -329.87675 0.1317197 0.12624986 0.17846734 0.090441911 -329.87675 0 937845 -329.87675 -329.87675 0.016146811 0.016543672 0.012240393 0.019656368 -329.87675 0 Loop time of 0.493009 on 1 procs for 508 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.866487991 -329.876754311 -329.876754311 Force two-norm initial, final = 1.7067 3.7285e-05 Force max component initial, final = 1.6479 2.43821e-05 Final line search alpha, max atom move = 1 2.43821e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38567 | 0.38567 | 0.38567 | 0.0 | 78.23 Neigh | 0.032087 | 0.032087 | 0.032087 | 0.0 | 6.51 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 5.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.04912 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 937845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937845 -329.87682 -329.87682 -0.33368284 -0.11225666 0.15306931 -1.0418612 -329.87682 0 937900 -329.87682 -329.87682 0.0073947277 0.037746001 0.017436767 -0.032998585 -329.87682 0 938000 -329.87682 -329.87682 -9.1969992e-06 -5.68959e-06 -9.9772023e-05 7.7870615e-05 -329.87682 0 938100 -329.87682 -329.87682 -1.4387293e-08 6.9647069e-09 1.6804281e-07 -2.181694e-07 -329.87682 0 938189 -329.87682 -329.87682 6.4099654e-09 7.2241879e-09 1.8187434e-09 1.0186965e-08 -329.87682 0 Loop time of 0.296096 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876820739 -329.876820745 -329.876820745 Force two-norm initial, final = 0.00135395 1.66133e-11 Force max component initial, final = 0.00129301 1.26426e-11 Final line search alpha, max atom move = 1 1.26426e-11 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25517 | 0.25517 | 0.25517 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009176 | 0.009176 | 0.009176 | 0.0 | 3.10 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.14 Other | | 0.03126 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938189 -329.79359 -329.79359 395.85536 -20.681429 28.035582 1180.2119 -329.79359 0 938200 -329.80063 -329.80063 -28.442362 8.886377 -7.4606114 -86.752851 -329.80063 0 938300 -329.80153 -329.80153 -6.199487 -8.1992639 -1.5083056 -8.8908916 -329.80153 0 938400 -329.80155 -329.80155 -0.009683911 0.54874326 1.4959301 -2.0737251 -329.80155 0 938500 -329.80155 -329.80155 -0.10489542 -0.024472295 -0.14809159 -0.14212239 -329.80155 0 938567 -329.80155 -329.80155 -0.0063046866 -0.0045142054 -0.0067573793 -0.0076424751 -329.80155 0 Loop time of 0.343286 on 1 procs for 378 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.793587551 -329.801554052 -329.801554052 Force two-norm initial, final = 1.51588 3.89652e-05 Force max component initial, final = 1.46471 1.10208e-05 Final line search alpha, max atom move = 1 1.10208e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26563 | 0.26563 | 0.26563 | 0.0 | 77.38 Neigh | 0.033477 | 0.033477 | 0.033477 | 0.0 | 9.75 Comm | 0.011854 | 0.011854 | 0.011854 | 0.0 | 3.45 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.13 Other | | 0.03179 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938567 -329.72991 -329.72991 333.20871 -49.548956 28.028134 1021.147 -329.72991 0 938600 -329.73556 -329.73556 -13.952098 57.780902 -34.918955 -64.718241 -329.73556 0 938700 -329.73576 -329.73576 -0.084758121 -1.8842435 -0.47604079 2.1060099 -329.73576 0 938800 -329.73576 -329.73576 0.27473805 0.20970042 -0.34380544 0.95831915 -329.73576 0 938900 -329.73576 -329.73576 0.093599676 0.039111272 0.047510097 0.19417766 -329.73576 0 939000 -329.73576 -329.73576 -0.08142702 -0.060391369 -0.093225051 -0.090664638 -329.73576 0 939028 -329.73576 -329.73576 -0.018150736 -0.0096294981 -0.021591804 -0.023230906 -329.73576 0 Loop time of 0.398311 on 1 procs for 461 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 = -329.729913369 -329.735764257 -329.735764257 Force two-norm initial, final = 1.31258 4.12161e-05 Force max component initial, final = 1.26771 2.88367e-05 Final line search alpha, max atom move = 1 2.88367e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31835 | 0.31835 | 0.31835 | 0.0 | 79.92 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 7.02 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 3.33 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.12 Other | | 0.03815 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939028 -329.67544 -329.67544 277.50148 -57.893357 32.522981 857.87481 -329.67544 0 939100 -329.67948 -329.67948 -13.666375 -32.960962 6.9326205 -14.970784 -329.67948 0 939200 -329.67953 -329.67953 -0.31417172 -0.25077644 0.090746339 -0.78248508 -329.67953 0 939300 -329.67953 -329.67953 -1.0587583 -0.99843894 -1.5838268 -0.59400928 -329.67953 0 939400 -329.67953 -329.67953 0.0045498666 -0.038048737 0.02599693 0.025701406 -329.67953 0 939500 -329.67953 -329.67953 -0.060654636 -0.073260263 -0.059100973 -0.049602673 -329.67953 0 939535 -329.67953 -329.67953 -0.047556061 -0.043788103 -0.041864704 -0.057015376 -329.67953 0 Loop time of 0.459952 on 1 procs for 507 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 = -329.675443364 -329.67952759 -329.67952759 Force two-norm initial, final = 1.10395 0.000104021 Force max component initial, final = 1.0653 7.07949e-05 Final line search alpha, max atom move = 1 7.07949e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38142 | 0.38142 | 0.38142 | 0.0 | 82.93 Neigh | 0.024595 | 0.024595 | 0.024595 | 0.0 | 5.35 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 3.01 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.11 Other | | 0.03952 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 939535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939535 -329.63053 -329.63053 221.14993 -52.464309 34.126587 681.78751 -329.63053 0 939600 -329.63314 -329.63314 -0.607412 -0.84901396 1.23039 -2.2036121 -329.63314 0 939700 -329.63317 -329.63317 0.17946014 0.13737982 0.33976057 0.061240023 -329.63317 0 939800 -329.63317 -329.63317 0.21690852 0.17821893 0.47988965 -0.0073830207 -329.63317 0 939900 -329.63317 -329.63317 0.060776028 0.06982209 0.086527121 0.025978874 -329.63317 0 940000 -329.63317 -329.63317 -0.048792216 -0.052667023 -0.02628792 -0.067421706 -329.63317 0 940100 -329.63317 -329.63317 0.0018527856 -0.0084548195 -0.018826676 0.032839853 -329.63317 0 940200 -329.63317 -329.63317 0.012404726 0.0019947126 0.022238996 0.01298047 -329.63317 0 940300 -329.63317 -329.63317 0.00074309578 -0.00030592663 0.0016720786 0.00086313536 -329.63317 0 940400 -329.63317 -329.63317 0.00022086913 0.00034102014 0.00033452066 -1.2933397e-05 -329.63317 0 940500 -329.63317 -329.63317 8.4376856e-05 8.150982e-05 -6.6082311e-06 0.00017822898 -329.63317 0 940600 -329.63317 -329.63317 -6.4732157e-07 6.1676659e-06 2.661259e-06 -1.077089e-05 -329.63317 0 940609 -329.63317 -329.63317 -7.5156191e-07 -4.7968488e-07 -4.9469632e-08 -1.7255312e-06 -329.63317 0 Loop time of 0.913215 on 1 procs for 1074 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.630525246 -329.633174136 -329.633174136 Force two-norm initial, final = 0.878476 1.52521e-08 Force max component initial, final = 0.846832 4.92083e-09 Final line search alpha, max atom move = 1 4.92083e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77781 | 0.77781 | 0.77781 | 0.0 | 85.17 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 2.33 Comm | 0.027013 | 0.027013 | 0.027013 | 0.0 | 2.96 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.12 Other | | 0.08579 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 940609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940609 -329.59568 -329.59568 174.6635 -28.042576 34.980431 517.05265 -329.59568 0 940700 -329.59721 -329.59721 -5.7614871 9.9507602 -13.643184 -13.592037 -329.59721 0 940800 -329.59722 -329.59722 0.50172881 0.31496027 1.6305104 -0.44028423 -329.59722 0 940900 -329.59722 -329.59722 0.43996978 0.91160391 -0.14823077 0.5565362 -329.59722 0 941000 -329.59722 -329.59722 0.1391594 0.20213005 0.18973104 0.025617096 -329.59722 0 941100 -329.59722 -329.59722 0.052043066 -0.041635208 0.13416046 0.063603945 -329.59722 0 941200 -329.59722 -329.59722 0.019933217 0.030983638 -0.0082351169 0.037051129 -329.59722 0 941254 -329.59722 -329.59722 0.018364623 0.036440802 -0.0026246278 0.021277693 -329.59722 0 Loop time of 0.581575 on 1 procs for 645 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 = -329.595683156 -329.597219571 -329.597219571 Force two-norm initial, final = 0.665984 5.32657e-05 Force max component initial, final = 0.642346 4.52813e-05 Final line search alpha, max atom move = 1 4.52813e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47699 | 0.47699 | 0.47699 | 0.0 | 82.02 Neigh | 0.035573 | 0.035573 | 0.035573 | 0.0 | 6.12 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.12 Other | | 0.05046 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 87 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 : 941254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941254 -329.57172 -329.57172 128.85938 4.1169659 29.546608 352.91457 -329.57172 0 941300 -329.57242 -329.57242 11.008326 8.5167389 22.917297 1.5909433 -329.57242 0 941400 -329.57245 -329.57245 -0.14096993 -0.060569002 -0.095455344 -0.26688543 -329.57245 0 941500 -329.57245 -329.57245 -0.53386961 -0.51859324 0.14636465 -1.2293803 -329.57245 0 941600 -329.57245 -329.57245 -0.13933144 -0.33606108 0.052254344 -0.13418759 -329.57245 0 941690 -329.57245 -329.57245 -0.034777055 0.020744022 -0.020484556 -0.10459063 -329.57245 0 Loop time of 0.386788 on 1 procs for 436 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 = -329.571719546 -329.572445989 -329.572445989 Force two-norm initial, final = 0.454598 0.000149649 Force max component initial, final = 0.438504 0.000129956 Final line search alpha, max atom move = 1 0.000129956 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31785 | 0.31785 | 0.31785 | 0.0 | 82.18 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 4.64 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 3.18 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.12 Other | | 0.03812 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941690 -329.55951 -329.55951 73.666277 18.678503 16.978895 185.34143 -329.55951 0 941700 -329.5597 -329.5597 -7.7324014 -2.7257993 -9.1795883 -11.291817 -329.5597 0 941800 -329.55972 -329.55972 0.54854802 0.018553029 -0.063280147 1.6903712 -329.55972 0 941900 -329.55972 -329.55972 -0.80443423 -0.06202568 -0.49813785 -1.8531391 -329.55972 0 942000 -329.55972 -329.55972 -0.12855012 -0.09374752 -0.26634175 -0.025561077 -329.55972 0 942100 -329.55972 -329.55972 0.0041269598 0.10403907 0.030827088 -0.12248527 -329.55972 0 942200 -329.55972 -329.55972 0.071116918 0.07424303 -0.014249092 0.15335682 -329.55972 0 942208 -329.55972 -329.55972 0.043958374 0.063408183 0.049092659 0.019374279 -329.55972 0 Loop time of 0.534692 on 1 procs for 518 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.559511636 -329.559720801 -329.559720801 Force two-norm initial, final = 0.240368 0.000111607 Force max component initial, final = 0.230317 7.87999e-05 Final line search alpha, max atom move = 1 7.87999e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42065 | 0.42065 | 0.42065 | 0.0 | 78.67 Neigh | 0.037041 | 0.037041 | 0.037041 | 0.0 | 6.93 Comm | 0.014217 | 0.014217 | 0.014217 | 0.0 | 2.66 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.11 Other | | 0.06207 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942208 -329.55955 -329.55955 1.7040775 1.4430183 -0.76416444 4.4333786 -329.55955 0 942300 -329.55956 -329.55956 0.53929158 -0.15222201 0.66698791 1.1031088 -329.55956 0 942400 -329.55956 -329.55956 0.4407254 0.38045991 1.075582 -0.13386569 -329.55956 0 942500 -329.55956 -329.55956 0.263468 0.35305908 -0.14114875 0.57849368 -329.55956 0 942600 -329.55956 -329.55956 -0.012280085 0.031315722 0.043545691 -0.11170167 -329.55956 0 942700 -329.55956 -329.55956 0.11567635 0.26004345 0.081261437 0.0057241555 -329.55956 0 942800 -329.55956 -329.55956 0.0084263267 0.0096680387 0.0082015447 0.0074093966 -329.55956 0 942830 -329.55956 -329.55956 0.009266286 0.020570263 0.0012610502 0.0059675446 -329.55956 0 Loop time of 0.518238 on 1 procs for 622 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 = -329.5595496 -329.55956472 -329.55956472 Force two-norm initial, final = 0.0175625 2.75477e-05 Force max component initial, final = 0.0063188 2.55636e-05 Final line search alpha, max atom move = 1 2.55636e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44265 | 0.44265 | 0.44265 | 0.0 | 85.41 Neigh | 0.0034993 | 0.0034993 | 0.0034993 | 0.0 | 0.68 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 4.52 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Other | | 0.04796 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942830 -329.57181 -329.57181 -69.070879 -17.629407 -19.158306 -170.42492 -329.57181 0 942900 -329.57199 -329.57199 7.2131691 5.1574174 12.044974 4.4371157 -329.57199 0 943000 -329.572 -329.572 0.41828508 -0.42949182 0.88366328 0.80068378 -329.572 0 943100 -329.572 -329.572 0.098913565 -0.043011162 0.27738796 0.062363898 -329.572 0 943200 -329.572 -329.572 0.00059794151 9.1862439e-06 0.0011628079 0.00062183041 -329.572 0 943300 -329.572 -329.572 0.00056273254 0.0027651774 -0.00057427143 -0.00050270832 -329.572 0 943400 -329.572 -329.572 7.0403651e-05 0.00011547814 2.2141795e-05 7.3591016e-05 -329.572 0 943416 -329.572 -329.572 3.5821267e-05 3.5005785e-05 2.3799221e-05 4.8658794e-05 -329.572 0 Loop time of 0.464355 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571806689 -329.57199614 -329.57199614 Force two-norm initial, final = 0.221628 1.0041e-07 Force max component initial, final = 0.211795 6.047e-08 Final line search alpha, max atom move = 1 6.047e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39116 | 0.39116 | 0.39116 | 0.0 | 84.24 Neigh | 0.012103 | 0.012103 | 0.012103 | 0.0 | 2.61 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 3.09 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.04605 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 943416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943416 -329.59585 -329.59585 -123.49517 -7.2447913 -33.359859 -329.88085 -329.59585 0 943500 -329.59653 -329.59653 -3.0969536 3.5894732 -3.3771364 -9.5031977 -329.59653 0 943600 -329.59653 -329.59653 0.41471158 0.68505371 1.6095971 -1.050516 -329.59653 0 943700 -329.59653 -329.59653 0.026606605 -0.029920777 0.09693505 0.012805541 -329.59653 0 943800 -329.59653 -329.59653 0.0029258717 0.0064986926 0.0093440308 -0.0070651083 -329.59653 0 943900 -329.59653 -329.59653 0.0021116227 0.00030829731 0.0019014257 0.0041251451 -329.59653 0 944000 -329.59653 -329.59653 0.00041480009 0.00062736299 0.00045392625 0.00016311102 -329.59653 0 944100 -329.59653 -329.59653 0.00045720227 -3.6550014e-05 0.0007657897 0.00064236712 -329.59653 0 944173 -329.59653 -329.59653 -4.526272e-06 -4.1948436e-06 -4.7696108e-06 -4.6143616e-06 -329.59653 0 Loop time of 0.688218 on 1 procs for 757 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.595851957 -329.596534037 -329.596534037 Force two-norm initial, final = 0.425756 1.04597e-08 Force max component initial, final = 0.409933 5.9265e-09 Final line search alpha, max atom move = 1 5.9265e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58322 | 0.58322 | 0.58322 | 0.0 | 84.74 Neigh | 0.018823 | 0.018823 | 0.018823 | 0.0 | 2.74 Comm | 0.020344 | 0.020344 | 0.020344 | 0.0 | 2.96 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.06485 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 944173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944173 -329.63092 -329.63092 -164.7671 22.401623 -39.582927 -477.12 -329.63092 0 944200 -329.6323 -329.6323 5.3786188 -5.7855175 0.43452796 21.486846 -329.6323 0 944300 -329.63237 -329.63237 1.9742119 -0.21514274 3.8100409 2.3277375 -329.63237 0 944400 -329.63237 -329.63237 0.14606671 -0.047028484 0.14188287 0.34334574 -329.63237 0 944500 -329.63237 -329.63237 0.027041566 0.059815968 0.0095756675 0.011733062 -329.63237 0 944600 -329.63237 -329.63237 0.003556473 0.0086015985 0.0026012357 -0.00053341531 -329.63237 0 944700 -329.63237 -329.63237 0.0038651972 0.0066350329 0.0054080666 -0.00044750798 -329.63237 0 944800 -329.63237 -329.63237 0.0016967501 0.0010573174 0.003729332 0.00030360085 -329.63237 0 944900 -329.63237 -329.63237 0.00084239156 -0.0020156487 0.00050548422 0.0040373391 -329.63237 0 945000 -329.63237 -329.63237 8.678887e-05 0.00027852886 0.00010801581 -0.00012617806 -329.63237 0 945047 -329.63237 -329.63237 -0.00033251411 -0.0003364023 -0.00051123311 -0.00014990691 -329.63237 0 Loop time of 0.798782 on 1 procs for 874 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 = -329.630923342 -329.632373317 -329.632373317 Force two-norm initial, final = 0.615156 7.89657e-07 Force max component initial, final = 0.592834 6.35146e-07 Final line search alpha, max atom move = 1 6.35146e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67535 | 0.67535 | 0.67535 | 0.0 | 84.55 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.97 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 2.95 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.12 Other | | 0.07494 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 945047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945047 -329.67639 -329.67639 -204.0079 45.020331 -38.258413 -618.78562 -329.67639 0 945100 -329.67882 -329.67882 15.552574 20.483227 -4.3896799 30.564176 -329.67882 0 945200 -329.67888 -329.67888 -1.5551385 2.0677941 -4.7956946 -1.937515 -329.67888 0 945300 -329.67888 -329.67888 0.61919115 0.59343653 -0.065161952 1.3292989 -329.67888 0 945400 -329.67888 -329.67888 -0.61629526 -0.11177086 -0.01312252 -1.7239924 -329.67888 0 945500 -329.67888 -329.67888 -0.12884356 -0.26302261 -0.1364024 0.012894327 -329.67888 0 945600 -329.67888 -329.67888 -0.26935038 -0.57948725 0.077109652 -0.30567354 -329.67888 0 945700 -329.67888 -329.67888 -0.043145631 -0.024941268 -0.11477634 0.010280713 -329.67888 0 945800 -329.67888 -329.67888 0.14801289 0.13333199 0.16315736 0.14754932 -329.67888 0 945900 -329.67888 -329.67888 -0.00065899693 0.0058375928 0.0039205548 -0.011735138 -329.67888 0 946000 -329.67888 -329.67888 -0.00036188029 -0.00128171 -0.0019292776 0.0021253467 -329.67888 0 946100 -329.67888 -329.67888 -9.5876777e-05 -0.00024412801 -0.00022595741 0.00018245509 -329.67888 0 946200 -329.67888 -329.67888 -3.2540998e-09 -1.3331808e-06 2.7129598e-08 1.2962889e-06 -329.67888 0 946300 -329.67888 -329.67888 5.8411286e-09 -4.279516e-09 1.9913766e-08 1.8891363e-09 -329.67888 0 946400 -329.67888 -329.67888 -9.917457e-09 3.067518e-08 -1.5466758e-08 -4.4960793e-08 -329.67888 0 946500 -329.67888 -329.67888 -1.1981158e-08 -1.1166207e-08 -1.6426047e-08 -8.3512183e-09 -329.67888 0 946519 -329.67888 -329.67888 4.1205814e-09 1.1036141e-08 6.590228e-09 -5.2646247e-09 -329.67888 0 Loop time of 1.37004 on 1 procs for 1472 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 = -329.67638998 -329.678878954 -329.678878954 Force two-norm initial, final = 0.797596 2.21151e-11 Force max component initial, final = 0.768736 1.37064e-11 Final line search alpha, max atom move = 1 1.37064e-11 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 84.95 Neigh | 0.031859 | 0.031859 | 0.031859 | 0.0 | 2.33 Comm | 0.038449 | 0.038449 | 0.038449 | 0.0 | 2.81 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.12 Other | | 0.1339 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946519 -329.73202 -329.73202 -247.49292 51.059976 -32.578243 -760.96048 -329.73202 0 946600 -329.73582 -329.73582 4.6780876 8.1745244 -0.81629111 6.6760296 -329.73582 0 946700 -329.73585 -329.73585 1.5422524 0.2840382 6.1248336 -1.7821146 -329.73585 0 946800 -329.73585 -329.73585 1.3229906 -1.1561809 2.5958893 2.5292635 -329.73585 0 946900 -329.73585 -329.73585 1.4104967 2.9076727 0.40101898 0.92279835 -329.73585 0 947000 -329.73585 -329.73585 -0.061267458 -0.10509368 -0.22706124 0.14835255 -329.73585 0 947100 -329.73585 -329.73585 -0.0085559058 -0.0012175547 -0.0038364416 -0.020613721 -329.73585 0 947200 -329.73585 -329.73585 0.00032916834 0.00031977208 0.0039022894 -0.0032345565 -329.73585 0 947300 -329.73585 -329.73585 -0.00029046422 -0.00072525182 7.3028128e-05 -0.00021916897 -329.73585 0 947355 -329.73585 -329.73585 2.7225926e-07 2.3116899e-06 4.2279121e-06 -5.7228242e-06 -329.73585 0 Loop time of 0.928491 on 1 procs for 836 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 = -329.732016009 -329.735847952 -329.735847952 Force two-norm initial, final = 0.979141 9.97523e-09 Force max component initial, final = 0.945175 7.10884e-09 Final line search alpha, max atom move = 1 7.10884e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76231 | 0.76231 | 0.76231 | 0.0 | 82.10 Neigh | 0.059456 | 0.059456 | 0.059456 | 0.0 | 6.40 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.0818 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947355 -329.79796 -329.79796 -298.55489 38.115434 -29.448678 -904.33142 -329.79796 0 947400 -329.80322 -329.80322 -75.593586 11.070091 -179.87384 -57.977005 -329.80322 0 947500 -329.80344 -329.80344 3.3046341 4.6587887 6.5216863 -1.2665726 -329.80344 0 947600 -329.80344 -329.80344 -0.51207815 -0.85586054 -0.76817182 0.087797897 -329.80344 0 947700 -329.80344 -329.80344 -0.718215 -1.5037073 0.49936044 -1.1502981 -329.80344 0 947800 -329.80344 -329.80344 0.077103336 0.46664887 0.0026215231 -0.23796039 -329.80344 0 947900 -329.80344 -329.80344 0.12754962 0.0127439 0.3006471 0.069257848 -329.80344 0 948000 -329.80344 -329.80344 -0.049856705 -0.11983771 -0.042456071 0.01272367 -329.80344 0 948100 -329.80344 -329.80344 0.00064195374 0.0048965842 0.0017085439 -0.0046792669 -329.80344 0 948200 -329.80344 -329.80344 -0.00013295372 -0.00010825814 -0.00018180001 -0.00010880302 -329.80344 0 948300 -329.80344 -329.80344 2.5122968e-07 9.574327e-08 -7.3936435e-08 7.3188219e-07 -329.80344 0 948368 -329.80344 -329.80344 -2.5894417e-08 -1.4192285e-08 -5.2145115e-08 -1.134585e-08 -329.80344 0 Loop time of 1.0512 on 1 procs for 1013 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 = -329.797963085 -329.8034379 -329.8034379 Force two-norm initial, final = 1.16105 8.07194e-11 Force max component initial, final = 1.12298 6.47363e-11 Final line search alpha, max atom move = 1 6.47363e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85534 | 0.85534 | 0.85534 | 0.0 | 81.37 Neigh | 0.061556 | 0.061556 | 0.061556 | 0.0 | 5.86 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 3.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.09345 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948368 -329.87467 -329.87467 -349.96644 11.593897 -27.535004 -1033.9582 -329.87467 0 948400 -329.88171 -329.88171 33.590918 19.658792 68.467101 12.646862 -329.88171 0 948500 -329.88203 -329.88203 -0.54017761 8.9886654 -12.227802 1.6186034 -329.88203 0 948600 -329.88205 -329.88205 -0.23278996 -0.38225764 -0.27269253 -0.043419697 -329.88205 0 948700 -329.88205 -329.88205 -0.5784666 -0.4747717 -0.419198 -0.8414301 -329.88205 0 948800 -329.88206 -329.88206 0.066587875 0.020959771 -0.10100943 0.27981328 -329.88206 0 948900 -329.88206 -329.88206 0.021039597 -0.022174331 0.0092480892 0.076045033 -329.88206 0 949000 -329.88206 -329.88206 -0.021788813 -0.022952183 -0.022665875 -0.019748381 -329.88206 0 949100 -329.88206 -329.88206 9.0407863e-05 -9.8106218e-05 0.00026092981 0.0001084 -329.88206 0 949200 -329.88206 -329.88206 9.5149783e-07 1.4056848e-06 1.0758079e-06 3.7300073e-07 -329.88206 0 949244 -329.88206 -329.88206 -6.9633162e-09 1.7981641e-08 -1.5228452e-08 -2.3643138e-08 -329.88206 0 Loop time of 0.694148 on 1 procs for 876 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 = -329.874668174 -329.882055032 -329.882055032 Force two-norm initial, final = 1.3263 4.83638e-11 Force max component initial, final = 1.28359 2.93556e-11 Final line search alpha, max atom move = 1 2.93556e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56518 | 0.56518 | 0.56518 | 0.0 | 81.42 Neigh | 0.037178 | 0.037178 | 0.037178 | 0.0 | 5.36 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 3.11 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.11 Other | | 0.06929 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949244 -329.96252 -329.96252 -395.43065 -23.920104 -26.692619 -1135.6792 -329.96252 0 949300 -329.97122 -329.97122 -32.466906 -47.083891 -58.207096 7.8902691 -329.97122 0 949400 -329.97164 -329.97164 -31.525859 -9.7476598 -63.445712 -21.384206 -329.97164 0 949500 -329.9718 -329.9718 -0.33289487 -0.30677815 -0.59786408 -0.094042372 -329.9718 0 949600 -329.9718 -329.9718 0.52610025 0.21014356 1.2691545 0.099002711 -329.9718 0 949700 -329.9718 -329.9718 0.014726114 0.073930503 0.098166945 -0.12791911 -329.9718 0 949800 -329.9718 -329.9718 -0.03814445 -0.033765749 -0.040245755 -0.040421846 -329.9718 0 949900 -329.9718 -329.9718 -0.01465299 -0.0019233398 -0.011140847 -0.030894784 -329.9718 0 950000 -329.9718 -329.9718 0.0043277234 0.0059819099 0.0024841387 0.0045171217 -329.9718 0 950024 -329.9718 -329.9718 -6.7803722e-05 -0.00094033856 -0.00030623363 0.001043161 -329.9718 0 Loop time of 0.76757 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 = -329.962523642 -329.971804519 -329.971804519 Force two-norm initial, final = 1.45824 2.08904e-06 Force max component initial, final = 1.4094 1.29479e-06 Final line search alpha, max atom move = 1 1.29479e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59915 | 0.59915 | 0.59915 | 0.0 | 78.06 Neigh | 0.070129 | 0.070129 | 0.070129 | 0.0 | 9.14 Comm | 0.025727 | 0.025727 | 0.025727 | 0.0 | 3.35 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.12 Other | | 0.07151 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950024 -330.06059 -330.06059 -428.34703 -59.912588 -23.784044 -1201.3444 -330.06059 0 950100 -330.07141 -330.07141 18.33438 44.889016 30.594493 -20.48037 -330.07141 0 950200 -330.07146 -330.07146 -4.6014583 4.081175 -9.4598179 -8.4257319 -330.07146 0 950300 -330.07146 -330.07146 -1.8978041 -3.1332323 -3.3760723 0.81589222 -330.07146 0 950400 -330.07146 -330.07146 0.42221637 0.48113616 0.45427743 0.33123551 -330.07146 0 950500 -330.07146 -330.07146 0.12547347 0.16154839 0.12681036 0.088061657 -330.07146 0 950600 -330.07146 -330.07146 -0.064807517 0.12430922 -0.22925071 -0.08948106 -330.07146 0 950700 -330.07146 -330.07146 -0.012121763 -0.0044515048 -0.014678629 -0.017235155 -330.07146 0 950800 -330.07146 -330.07146 -9.056593e-05 -0.00016902006 -0.00021235252 0.00010967479 -330.07146 0 950900 -330.07146 -330.07146 3.4142373e-08 3.5211953e-07 3.487057e-07 -5.9839811e-07 -330.07146 0 951000 -330.07146 -330.07146 5.1173925e-08 6.9049689e-08 2.2389953e-08 6.2082131e-08 -330.07146 0 951100 -330.07146 -330.07146 5.0592779e-09 5.9520975e-09 2.0585655e-09 7.1671705e-09 -330.07146 0 951162 -330.07146 -330.07146 -1.0928728e-09 -4.6762028e-10 -5.0586693e-10 -2.3051313e-09 -330.07146 0 Loop time of 0.95612 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.060588004 -330.071464581 -330.071464581 Force two-norm initial, final = 1.54606 3.15765e-12 Force max component initial, final = 1.49034 2.86019e-12 Final line search alpha, max atom move = 1 2.86019e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77622 | 0.77622 | 0.77622 | 0.0 | 81.18 Neigh | 0.061075 | 0.061075 | 0.061075 | 0.0 | 6.39 Comm | 0.030075 | 0.030075 | 0.030075 | 0.0 | 3.15 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.12 Other | | 0.08738 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951162 -330.1656 -330.1656 -433.1998 -80.575197 -3.7452786 -1215.2789 -330.1656 0 951200 -330.1769 -330.1769 12.27568 -10.495723 1.2944762 46.028287 -330.1769 0 951300 -330.17735 -330.17735 15.365674 21.712878 21.528534 2.8556102 -330.17735 0 951400 -330.17736 -330.17736 2.0814277 6.6464948 -0.84376984 0.44155832 -330.17736 0 951500 -330.17736 -330.17736 -0.64304577 -1.2753797 0.5761041 -1.2298617 -330.17736 0 951600 -330.17736 -330.17736 0.14998362 0.41792321 0.014736062 0.017291584 -330.17736 0 951700 -330.17736 -330.17736 0.10813101 0.043392846 0.066205456 0.21479474 -330.17736 0 951800 -330.17736 -330.17736 0.011795339 -0.015619169 0.045313888 0.0056912996 -330.17736 0 951900 -330.17736 -330.17736 0.00022965957 -0.003841122 0.0054449924 -0.00091489163 -330.17736 0 951954 -330.17736 -330.17736 6.3146134e-06 -6.3250771e-05 7.6347686e-05 5.8469259e-06 -330.17736 0 Loop time of 0.682794 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165600777 -330.17736204 -330.17736204 Force two-norm initial, final = 1.5676 1.83972e-07 Force max component initial, final = 1.50705 9.46404e-08 Final line search alpha, max atom move = 1 9.46404e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55307 | 0.55307 | 0.55307 | 0.0 | 81.00 Neigh | 0.044238 | 0.044238 | 0.044238 | 0.0 | 6.48 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 3.16 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.11 Other | | 0.06295 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951954 -330.27147 -330.27147 -408.38913 -93.773491 37.237836 -1168.6317 -330.27147 0 952000 -330.28293 -330.28293 -8.3770623 -5.0492202 -23.940211 3.8582442 -330.28293 0 952100 -330.28325 -330.28325 2.9667732 4.7079027 -2.0174961 6.2099129 -330.28325 0 952200 -330.28326 -330.28326 -0.47679746 -0.58152703 -0.65554525 -0.1933201 -330.28326 0 952300 -330.28326 -330.28326 0.063168615 0.057542151 0.10243164 0.029532056 -330.28326 0 952395 -330.28326 -330.28326 0.0050987709 0.0097472514 0.0206868 -0.015137739 -330.28326 0 Loop time of 0.389273 on 1 procs for 441 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 = -330.271472553 -330.28325783 -330.28325783 Force two-norm initial, final = 1.51228 4.02385e-05 Force max component initial, final = 1.44867 2.56337e-05 Final line search alpha, max atom move = 1 2.56337e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30975 | 0.30975 | 0.30975 | 0.0 | 79.57 Neigh | 0.030532 | 0.030532 | 0.030532 | 0.0 | 7.84 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 3.29 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.11 Other | | 0.03568 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 79 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 : 952395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952395 -330.37053 -330.37053 -375.40235 -132.09424 74.026849 -1068.1397 -330.37053 0 952400 -330.37781 -330.37781 -100.92731 77.296462 -981.82715 601.74875 -330.37781 0 952500 -330.38117 -330.38117 -1.3174843 -0.98002433 0.78883998 -3.7612685 -330.38117 0 952600 -330.38121 -330.38121 -1.1638125 -1.3099813 -1.6985752 -0.482881 -330.38121 0 952700 -330.38122 -330.38122 -0.77841374 -0.10284981 -1.1298638 -1.1025276 -330.38122 0 952800 -330.38122 -330.38122 -0.38058789 -0.47556352 -0.44317658 -0.22302358 -330.38122 0 952900 -330.38122 -330.38122 0.052041924 0.17302672 -0.10719204 0.090291086 -330.38122 0 953000 -330.38122 -330.38122 0.034178978 0.12223191 -0.066815236 0.047120263 -330.38122 0 953100 -330.38122 -330.38122 0.027427859 0.02871859 0.02945243 0.024112557 -330.38122 0 953172 -330.38122 -330.38122 0.0053532557 -0.019756226 -0.010190296 0.046006289 -330.38122 0 Loop time of 0.691066 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370528297 -330.381216276 -330.381216276 Force two-norm initial, final = 1.39203 6.60743e-05 Force max component initial, final = 1.32367 5.70308e-05 Final line search alpha, max atom move = 1 5.70308e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56344 | 0.56344 | 0.56344 | 0.0 | 81.53 Neigh | 0.039994 | 0.039994 | 0.039994 | 0.0 | 5.79 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 3.13 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.13 Other | | 0.06495 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953172 -330.45454 -330.45454 -312.67701 -174.03158 114.86248 -878.86194 -330.45454 0 953200 -330.46211 -330.46211 21.647821 93.843829 23.593016 -52.493381 -330.46211 0 953300 -330.4627 -330.4627 -2.358612 -2.0110657 -5.1952096 0.1304392 -330.4627 0 953400 -330.4627 -330.4627 -0.79614546 -1.5810259 0.23903719 -1.0464477 -330.4627 0 953500 -330.4627 -330.4627 0.0093450565 -0.012260628 0.056050678 -0.01575488 -330.4627 0 953600 -330.4627 -330.4627 0.00011199264 0.00040470313 -0.00025349651 0.0001847713 -330.4627 0 953700 -330.4627 -330.4627 2.704649e-05 2.658854e-05 4.3535073e-05 1.1015857e-05 -330.4627 0 953800 -330.4627 -330.4627 1.2259542e-07 1.2026414e-07 -7.9887642e-08 3.2740975e-07 -330.4627 0 953900 -330.4627 -330.4627 1.0587805e-08 3.3709592e-09 1.2551058e-08 1.5841396e-08 -330.4627 0 953934 -330.4627 -330.4627 -7.218477e-08 -5.506181e-08 -5.3114657e-08 -1.0837785e-07 -330.4627 0 Loop time of 0.678189 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454543812 -330.462702598 -330.462702598 Force two-norm initial, final = 1.16583 1.66475e-10 Force max component initial, final = 1.08879 1.34307e-10 Final line search alpha, max atom move = 1 1.34307e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55833 | 0.55833 | 0.55833 | 0.0 | 82.33 Neigh | 0.032639 | 0.032639 | 0.032639 | 0.0 | 4.81 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 3.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.12 Other | | 0.06491 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953934 -330.51589 -330.51589 -206.81919 -193.83689 156.35521 -582.9759 -330.51589 0 954000 -330.5201 -330.5201 -34.537618 -30.113017 -53.641849 -19.857987 -330.5201 0 954100 -330.52018 -330.52018 2.7650508 1.9310326 7.8550529 -1.4909331 -330.52018 0 954200 -330.52018 -330.52018 -0.41694686 -0.37611201 -0.41342878 -0.46129978 -330.52018 0 954300 -330.52018 -330.52018 0.0072158488 -0.060086236 0.11880192 -0.037068138 -330.52018 0 954400 -330.52018 -330.52018 -0.0054538365 0.011557492 -0.0037617299 -0.024157272 -330.52018 0 954500 -330.52018 -330.52018 -0.021856351 0.01638277 -0.019981279 -0.061970544 -330.52018 0 954600 -330.52018 -330.52018 -0.0034435067 -0.011818832 -0.011524544 0.013012855 -330.52018 0 954668 -330.52018 -330.52018 0.0059118337 0.0040081881 0.0075298124 0.0061975005 -330.52018 0 Loop time of 0.666549 on 1 procs for 734 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.515890524 -330.520180827 -330.520180827 Force two-norm initial, final = 0.816718 1.31358e-05 Force max component initial, final = 0.722041 9.32141e-06 Final line search alpha, max atom move = 1 9.32141e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53793 | 0.53793 | 0.53793 | 0.0 | 80.70 Neigh | 0.044093 | 0.044093 | 0.044093 | 0.0 | 6.62 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 3.18 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.0624 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954668 -330.55005 -330.55005 -83.064246 -190.15625 190.74131 -249.7778 -330.55005 0 954700 -330.55098 -330.55098 13.168401 20.671563 21.87799 -3.0443496 -330.55098 0 954800 -330.55103 -330.55103 -4.9692098 -6.2751172 -2.8475028 -5.7850094 -330.55103 0 954900 -330.55103 -330.55103 0.64619852 1.4261818 -0.18901124 0.70142496 -330.55103 0 955000 -330.55103 -330.55103 0.39584521 0.84563471 0.11815491 0.22374601 -330.55103 0 955100 -330.55103 -330.55103 0.015512104 -7.2315186e-05 0.035142547 0.01146608 -330.55103 0 955200 -330.55103 -330.55103 0.02411525 0.026197593 0.0025955212 0.043552635 -330.55103 0 955300 -330.55103 -330.55103 0.0006202907 0.00012289777 0.0013830917 0.00035488267 -330.55103 0 955341 -330.55103 -330.55103 -2.5075281e-05 -3.9193648e-05 -7.3440888e-06 -2.8688106e-05 -330.55103 0 Loop time of 0.561933 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.550054765 -330.551034969 -330.551034969 Force two-norm initial, final = 0.466346 8.92188e-08 Force max component initial, final = 0.309303 4.85393e-08 Final line search alpha, max atom move = 1 4.85393e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46581 | 0.46581 | 0.46581 | 0.0 | 82.89 Neigh | 0.025576 | 0.025576 | 0.025576 | 0.0 | 4.55 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 3.11 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05223 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955341 -330.55814 -330.55814 -12.769101 -207.9695 214.24183 -44.579633 -330.55814 0 955400 -330.55826 -330.55826 -1.8675345 -1.6322188 -0.47583411 -3.4945505 -330.55826 0 955500 -330.55827 -330.55827 -0.37125909 -1.0042579 0.15070623 -0.26022563 -330.55827 0 955600 -330.55827 -330.55827 -0.060423338 -0.068851226 -0.022049117 -0.09036967 -330.55827 0 955700 -330.55827 -330.55827 0.0139369 0.010299621 0.015299445 0.016211633 -330.55827 0 955784 -330.55827 -330.55827 0.0011010368 0.0033744679 0.0010360448 -0.0011074023 -330.55827 0 Loop time of 0.368974 on 1 procs for 443 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558141946 -330.558266002 -330.558266002 Force two-norm initial, final = 0.374557 6.05813e-06 Force max component initial, final = 0.265277 4.17945e-06 Final line search alpha, max atom move = 1 4.17945e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31557 | 0.31557 | 0.31557 | 0.0 | 85.53 Neigh | 0.0056782 | 0.0056782 | 0.0056782 | 0.0 | 1.54 Comm | 0.010897 | 0.010897 | 0.010897 | 0.0 | 2.95 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03629 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 955784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955784 -330.54586 -330.54586 22.160998 -231.50443 221.21465 76.772767 -330.54586 0 955800 -330.54603 -330.54603 -1.3878994 16.171246 -28.617479 8.2825356 -330.54603 0 955900 -330.54604 -330.54604 1.4334975 0.50545533 0.91910684 2.8759303 -330.54604 0 956000 -330.54604 -330.54604 0.6662469 1.4400072 -0.18954404 0.74827757 -330.54604 0 956100 -330.54604 -330.54604 0.29978698 0.008342674 0.3366043 0.55441398 -330.54604 0 956200 -330.54604 -330.54604 -0.049460306 -0.088673204 -0.062868301 0.0031605864 -330.54604 0 956300 -330.54604 -330.54604 -0.0047889029 -0.0049417852 -0.0079880268 -0.0014368967 -330.54604 0 956400 -330.54604 -330.54604 -0.00073893947 -0.0031986566 5.6484846e-05 0.00092535334 -330.54604 0 956500 -330.54604 -330.54604 4.4264942e-06 -8.3016333e-05 7.5496985e-05 2.079883e-05 -330.54604 0 956600 -330.54604 -330.54604 3.234252e-09 1.1646173e-08 1.2937559e-08 -1.4880976e-08 -330.54604 0 956613 -330.54604 -330.54604 -6.7533232e-09 -9.837173e-09 -2.8359342e-09 -7.5868625e-09 -330.54604 0 Loop time of 0.669428 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.545860852 -330.546041764 -330.546041764 Force two-norm initial, final = 0.409107 2.7271e-11 Force max component initial, final = 0.286648 1.21847e-11 Final line search alpha, max atom move = 1 1.21847e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57946 | 0.57946 | 0.57946 | 0.0 | 86.56 Neigh | 0.0035944 | 0.0035944 | 0.0035944 | 0.0 | 0.54 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 2.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06593 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956613 -330.51931 -330.51931 47.687323 -237.46122 215.62105 164.90214 -330.51931 0 956700 -330.51975 -330.51975 -0.33836262 -0.46945717 -0.024622044 -0.52100866 -330.51975 0 956800 -330.51976 -330.51976 -0.14051213 -0.3891353 -0.041189587 0.0087885053 -330.51976 0 956900 -330.51976 -330.51976 -0.15618185 -0.15949577 -0.27878662 -0.030263166 -330.51976 0 957000 -330.51976 -330.51976 -0.0063269461 -0.0060644339 -0.0081275636 -0.0047888409 -330.51976 0 957100 -330.51976 -330.51976 -0.00010012682 -0.00016089997 -0.00010877289 -3.0707588e-05 -330.51976 0 957160 -330.51976 -330.51976 2.277794e-08 3.4576583e-06 -2.9710296e-06 -4.1829491e-07 -330.51976 0 Loop time of 0.488082 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519305714 -330.519757366 -330.519757366 Force two-norm initial, final = 0.45175 5.69745e-09 Force max component initial, final = 0.29403 4.28297e-09 Final line search alpha, max atom move = 1 4.28297e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40958 | 0.40958 | 0.40958 | 0.0 | 83.92 Neigh | 0.015071 | 0.015071 | 0.015071 | 0.0 | 3.09 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 3.05 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04786 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 957160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957160 -330.48451 -330.48451 67.606413 -224.30145 201.68145 225.43923 -330.48451 0 957200 -330.48518 -330.48518 1.3240064 11.736605 -21.464304 13.699718 -330.48518 0 957300 -330.4852 -330.4852 0.27151266 6.2490868 -5.0291191 -0.40542969 -330.4852 0 957400 -330.4852 -330.4852 0.11717354 -0.34081781 -9.4897454e-05 0.69243333 -330.4852 0 957500 -330.4852 -330.4852 -0.0061064802 -0.053571589 -0.077570856 0.112823 -330.4852 0 957600 -330.4852 -330.4852 0.033198369 0.046120823 0.010068254 0.043406029 -330.4852 0 957636 -330.4852 -330.4852 0.022422124 0.02945567 0.025578896 0.012231806 -330.4852 0 Loop time of 0.411646 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484505287 -330.485204241 -330.485204241 Force two-norm initial, final = 0.475264 5.53848e-05 Force max component initial, final = 0.279155 3.64872e-05 Final line search alpha, max atom move = 1 3.64872e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33849 | 0.33849 | 0.33849 | 0.0 | 82.23 Neigh | 0.020857 | 0.020857 | 0.020857 | 0.0 | 5.07 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 3.12 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.12 Other | | 0.03885 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957636 -330.44697 -330.44697 80.955254 -189.35927 180.04641 252.17862 -330.44697 0 957700 -330.44774 -330.44774 -10.462295 -17.821825 -5.9370981 -7.6279612 -330.44774 0 957800 -330.44775 -330.44775 0.0026731988 -0.065610449 -0.072870837 0.14650088 -330.44775 0 957900 -330.44775 -330.44775 0.13633248 0.14546357 0.45119359 -0.18765972 -330.44775 0 958000 -330.44775 -330.44775 -0.010325154 0.034266593 0.023409376 -0.08865143 -330.44775 0 958100 -330.44775 -330.44775 -0.089619068 -0.1492705 -0.085974546 -0.033612156 -330.44775 0 958200 -330.44775 -330.44775 -0.019677702 0.027890079 -0.049976607 -0.036946577 -330.44775 0 958300 -330.44775 -330.44775 -0.018221457 -0.026552259 -0.0062484749 -0.021863638 -330.44775 0 958400 -330.44775 -330.44775 0.0017921195 0.0018300185 0.0017176188 0.0018287211 -330.44775 0 958500 -330.44775 -330.44775 0.00021330729 -9.6207918e-06 0.0003918253 0.00025771737 -330.44775 0 958600 -330.44775 -330.44775 6.6349948e-07 6.8451405e-07 4.510519e-07 8.549325e-07 -330.44775 0 958661 -330.44775 -330.44775 8.7347427e-08 3.7752183e-07 -2.4547172e-07 1.2999218e-07 -330.44775 0 Loop time of 0.861078 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446973114 -330.447753157 -330.447753157 Force two-norm initial, final = 0.461045 5.85901e-10 Force max component initial, final = 0.31228 4.67643e-10 Final line search alpha, max atom move = 1 4.67643e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73184 | 0.73184 | 0.73184 | 0.0 | 84.99 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 2.15 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 2.99 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.12 Other | | 0.08374 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958661 -330.41149 -330.41149 84.652286 -129.80014 146.85308 236.90393 -330.41149 0 958700 -330.41214 -330.41214 -1.6511707 -0.30321725 -4.76104 0.11074503 -330.41214 0 958800 -330.41217 -330.41217 0.46574044 0.37834907 0.31282966 0.70604258 -330.41217 0 958900 -330.41217 -330.41217 0.30906688 0.42924739 0.64149494 -0.1435417 -330.41217 0 959000 -330.41217 -330.41217 -0.069395052 -0.057181786 -0.043462985 -0.10754038 -330.41217 0 959061 -330.41217 -330.41217 -0.028356046 -0.05885877 0.0060012493 -0.032210618 -330.41217 0 Loop time of 0.338413 on 1 procs for 400 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 = -330.41149115 -330.412165931 -330.412165931 Force two-norm initial, final = 0.392821 0.000107879 Force max component initial, final = 0.293382 7.29085e-05 Final line search alpha, max atom move = 1 7.29085e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27987 | 0.27987 | 0.27987 | 0.0 | 82.70 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 4.69 Comm | 0.010429 | 0.010429 | 0.010429 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.12 Other | | 0.03176 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 959061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959061 -330.38214 -330.38214 83.560638 -47.602344 107.99584 190.28842 -330.38214 0 959100 -330.38257 -330.38257 -4.1627868 -5.5406789 -6.7629225 -0.1847591 -330.38257 0 959200 -330.38258 -330.38258 1.9209931 4.5352547 -1.311705 2.5394295 -330.38258 0 959300 -330.38259 -330.38259 3.5402569 0.18678782 9.47746 0.95652295 -330.38259 0 959400 -330.38259 -330.38259 -1.0259354 0.53079341 -1.4748219 -2.1337779 -330.38259 0 959500 -330.38259 -330.38259 0.022226887 0.03386146 0.015808324 0.017010877 -330.38259 0 959600 -330.38259 -330.38259 0.002233838 -0.0041860656 0.0026003624 0.0082872173 -330.38259 0 959700 -330.38259 -330.38259 0.00024583874 0.0003187044 -0.00065195842 0.0010707702 -330.38259 0 959800 -330.38259 -330.38259 4.0328087e-06 2.664921e-06 4.8036839e-06 4.6298211e-06 -330.38259 0 959900 -330.38259 -330.38259 6.949878e-08 -4.2545978e-08 1.1478519e-07 1.3625712e-07 -330.38259 0 959944 -330.38259 -330.38259 3.2052484e-09 8.9079924e-10 5.0060893e-09 3.7188566e-09 -330.38259 0 Loop time of 0.810039 on 1 procs for 883 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 = -330.382141473 -330.382588888 -330.382588888 Force two-norm initial, final = 0.288634 9.43001e-12 Force max component initial, final = 0.23567 6.20022e-12 Final line search alpha, max atom move = 1 6.20022e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68617 | 0.68617 | 0.68617 | 0.0 | 84.71 Neigh | 0.018774 | 0.018774 | 0.018774 | 0.0 | 2.32 Comm | 0.02416 | 0.02416 | 0.02416 | 0.0 | 2.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.12 Other | | 0.07979 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 959944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959944 -330.36208 -330.36208 63.731657 13.795136 62.948858 114.45098 -330.36208 0 960000 -330.36227 -330.36227 -0.060185863 0.61055738 -0.78690437 -0.0042105987 -330.36227 0 960100 -330.36227 -330.36227 0.19570829 0.81335165 0.054073263 -0.28030005 -330.36227 0 960200 -330.36227 -330.36227 -0.24856933 -0.079594961 -0.43172713 -0.23438591 -330.36227 0 960300 -330.36227 -330.36227 0.070998019 0.12892909 0.048354569 0.035710398 -330.36227 0 960347 -330.36227 -330.36227 -0.0067716394 -0.011955563 -0.005695092 -0.0026642631 -330.36227 0 Loop time of 0.417128 on 1 procs for 403 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 = -330.3620819 -330.362273556 -330.362273556 Force two-norm initial, final = 0.171136 2.44891e-05 Force max component initial, final = 0.141757 1.48088e-05 Final line search alpha, max atom move = 1 1.48088e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35793 | 0.35793 | 0.35793 | 0.0 | 85.81 Neigh | 0.0095789 | 0.0095789 | 0.0095789 | 0.0 | 2.30 Comm | 0.013627 | 0.013627 | 0.013627 | 0.0 | 3.27 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03549 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 960347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960347 -330.35299 -330.35299 13.372922 11.875247 12.59182 15.651698 -330.35299 0 960400 -330.35301 -330.35301 0.59212262 0.52030481 0.49128854 0.76477453 -330.35301 0 960500 -330.35301 -330.35301 0.69844466 0.50886168 0.78809091 0.79838138 -330.35301 0 960600 -330.35301 -330.35301 0.26822316 0.51651137 0.028159464 0.25999864 -330.35301 0 960700 -330.35301 -330.35301 0.46146378 0.92142938 -1.4467165 1.9096785 -330.35301 0 960800 -330.35301 -330.35301 0.21459841 0.083395185 0.28633078 0.27406927 -330.35301 0 960900 -330.35301 -330.35301 0.083233717 0.07808662 0.036355208 0.13525932 -330.35301 0 961000 -330.35301 -330.35301 0.042492994 0.02008757 0.076214733 0.031176677 -330.35301 0 961100 -330.35301 -330.35301 0.048081824 0.021287497 -0.013931161 0.13688913 -330.35301 0 961200 -330.35301 -330.35301 0.0069771729 0.0074933078 -0.0031225782 0.016560789 -330.35301 0 961300 -330.35301 -330.35301 0.0094956408 0.013868597 0.017471642 -0.0028533159 -330.35301 0 961400 -330.35301 -330.35301 0.0012861014 0.0030173197 0.00098174237 -0.00014075771 -330.35301 0 961500 -330.35301 -330.35301 6.9967167e-06 1.158365e-05 1.174201e-06 8.2322988e-06 -330.35301 0 961506 -330.35301 -330.35301 9.893372e-06 1.1366352e-05 8.8726382e-06 9.4411253e-06 -330.35301 0 Loop time of 1.04195 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352987023 -330.353011441 -330.353011441 Force two-norm initial, final = 0.0350747 2.14056e-08 Force max component initial, final = 0.0193871 1.4079e-08 Final line search alpha, max atom move = 1 1.4079e-08 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89715 | 0.89715 | 0.89715 | 0.0 | 86.10 Neigh | 0.0062556 | 0.0062556 | 0.0062556 | 0.0 | 0.60 Comm | 0.030705 | 0.030705 | 0.030705 | 0.0 | 2.95 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.03 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.13 Other | | 0.1062 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961506 -330.35524 -330.35524 -52.880886 -26.630041 -39.892259 -92.120358 -330.35524 0 961600 -330.3553 -330.3553 1.89459 2.8161557 1.1211324 1.7464821 -330.3553 0 961700 -330.3553 -330.3553 0.53012217 1.2668451 0.50990091 -0.18637945 -330.3553 0 961800 -330.3553 -330.3553 0.53610136 0.9581707 0.011145408 0.63898796 -330.3553 0 961900 -330.3553 -330.3553 -0.37897707 -0.22496287 -0.34173012 -0.57023823 -330.3553 0 961982 -330.3553 -330.3553 0.0081447725 0.010417033 0.004769152 0.0092481328 -330.3553 0 Loop time of 0.459718 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355237073 -330.355302298 -330.355302298 Force two-norm initial, final = 0.131153 1.91277e-05 Force max component initial, final = 0.114107 1.29028e-05 Final line search alpha, max atom move = 1 1.29028e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3805 | 0.3805 | 0.3805 | 0.0 | 82.77 Neigh | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.92 Comm | 0.014537 | 0.014537 | 0.014537 | 0.0 | 3.16 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.04603 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961982 -330.36851 -330.36851 -103.68658 -32.188921 -88.673681 -190.19714 -330.36851 0 962000 -330.36877 -330.36877 -73.66897 -115.3438 -65.260208 -40.402898 -330.36877 0 962100 -330.36882 -330.36882 -2.6468976 -1.4744789 -4.630638 -1.8355758 -330.36882 0 962200 -330.36882 -330.36882 -1.9493074 -3.570737 -4.1255868 1.8484016 -330.36882 0 962300 -330.36882 -330.36882 -0.62054326 -0.19843714 -0.47948448 -1.1837082 -330.36882 0 962400 -330.36882 -330.36882 0.15262282 0.28826883 0.053745322 0.11585432 -330.36882 0 962500 -330.36882 -330.36882 0.16101048 0.23811024 0.17633444 0.068586751 -330.36882 0 962600 -330.36882 -330.36882 0.14553887 0.082579868 0.071023076 0.28301365 -330.36882 0 962700 -330.36882 -330.36882 0.052510486 0.047735798 -0.0014632415 0.1112589 -330.36882 0 962800 -330.36882 -330.36882 0.051049838 -0.012560151 0.086401873 0.07930779 -330.36882 0 962900 -330.36882 -330.36882 0.013379854 0.016690879 0.020623406 0.0028252777 -330.36882 0 963000 -330.36882 -330.36882 0.0047011163 0.0042371793 0.0089753723 0.00089079717 -330.36882 0 963100 -330.36882 -330.36882 0.00026817116 0.00072498848 0.00079495977 -0.00071543477 -330.36882 0 963200 -330.36882 -330.36882 5.2920669e-09 -2.5504538e-07 2.4189324e-07 2.9028345e-08 -330.36882 0 963278 -330.36882 -330.36882 3.6550355e-09 2.0021363e-09 9.2560903e-10 8.0373613e-09 -330.36882 0 Loop time of 1.21007 on 1 procs for 1296 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 = -330.368513207 -330.368823022 -330.368823022 Force two-norm initial, final = 0.269444 1.11538e-11 Force max component initial, final = 0.23558 9.95522e-12 Final line search alpha, max atom move = 1 9.95522e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 85.04 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 1.99 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 2.87 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.12 Other | | 0.1206 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963278 -330.39141 -330.39141 -124.57041 22.437437 -130.42973 -265.71893 -330.39141 0 963300 -330.39198 -330.39198 0.1701153 3.6465467 5.422049 -8.5582498 -330.39198 0 963400 -330.39205 -330.39205 -0.082836485 1.3581091 0.067410826 -1.6740294 -330.39205 0 963500 -330.39205 -330.39205 0.021632877 -0.0044507355 0.11858388 -0.049234519 -330.39205 0 963600 -330.39205 -330.39205 -0.37608471 -0.053169385 -0.62210672 -0.45297804 -330.39205 0 963700 -330.39205 -330.39205 0.081497419 0.11472028 0.027031206 0.10274077 -330.39205 0 963800 -330.39205 -330.39205 0.007827457 0.020729219 -0.00055165971 0.0033048116 -330.39205 0 963900 -330.39205 -330.39205 0.009572421 0.025199781 -0.0014430303 0.004960512 -330.39205 0 964000 -330.39205 -330.39205 0.00043099055 0.00050257232 0.00042638511 0.00036401423 -330.39205 0 964100 -330.39205 -330.39205 4.0772557e-05 4.864037e-05 4.087622e-05 3.280108e-05 -330.39205 0 964200 -330.39205 -330.39205 -1.7461228e-08 1.7369781e-07 -2.7244911e-07 4.636761e-08 -330.39205 0 964213 -330.39205 -330.39205 2.2223203e-09 -1.4662769e-09 1.2718215e-08 -4.5849776e-09 -330.39205 0 Loop time of 0.823718 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391411776 -330.392049684 -330.392049684 Force two-norm initial, final = 0.377048 3.45704e-11 Force max component initial, final = 0.329088 1.57498e-11 Final line search alpha, max atom move = 1 1.57498e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6995 | 0.6995 | 0.6995 | 0.0 | 84.92 Neigh | 0.015805 | 0.015805 | 0.015805 | 0.0 | 1.92 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 3.00 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.13 Other | | 0.08248 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 964213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964213 -330.42121 -330.42121 -131.37084 96.490626 -167.84674 -322.75642 -330.42121 0 964300 -330.42216 -330.42216 -14.876601 -16.787336 -6.1630931 -21.679374 -330.42216 0 964400 -330.42217 -330.42217 0.99827644 3.0691457 0.65067879 -0.72499514 -330.42217 0 964500 -330.42217 -330.42217 -0.64913284 0.15584134 -0.93813229 -1.1651076 -330.42217 0 964600 -330.42217 -330.42217 -0.035828133 -0.0020874062 -0.057476382 -0.04792061 -330.42217 0 964700 -330.42217 -330.42217 0.072844025 -0.048025118 0.13169281 0.13486438 -330.42217 0 964800 -330.42217 -330.42217 0.013272343 0.0028954197 0.0093229309 0.027598678 -330.42217 0 964900 -330.42217 -330.42217 0.00027220565 0.0013420916 -0.0013375778 0.00081210309 -330.42217 0 965000 -330.42217 -330.42217 8.485726e-07 -3.5335533e-08 5.9751166e-07 1.9835417e-06 -330.42217 0 965087 -330.42217 -330.42217 -5.7437933e-09 -6.8982745e-09 -4.0524505e-09 -6.2806547e-09 -330.42217 0 Loop time of 0.797597 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421208921 -330.422172819 -330.422172819 Force two-norm initial, final = 0.476735 1.34351e-11 Force max component initial, final = 0.39968 8.53978e-12 Final line search alpha, max atom move = 1 8.53978e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66269 | 0.66269 | 0.66269 | 0.0 | 83.09 Neigh | 0.030085 | 0.030085 | 0.030085 | 0.0 | 3.77 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 3.10 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.12 Other | | 0.07898 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 965087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965087 -330.45442 -330.45442 -136.72797 150.02422 -202.07989 -358.12824 -330.45442 0 965100 -330.45541 -330.45541 -113.85296 -146.33475 -93.76556 -101.45857 -330.45541 0 965200 -330.45563 -330.45563 2.0175763 2.1036061 1.9370177 2.0121051 -330.45563 0 965300 -330.45563 -330.45563 0.13383776 -0.084413341 0.44488913 0.041037478 -330.45563 0 965400 -330.45563 -330.45563 -0.17283143 -0.28393237 -0.26737075 0.032808841 -330.45563 0 965500 -330.45563 -330.45563 0.064588078 0.065757524 0.091550579 0.03645613 -330.45563 0 965600 -330.45563 -330.45563 0.0044210964 -0.0047209521 0.035488498 -0.017504257 -330.45563 0 965700 -330.45563 -330.45563 0.00056457339 0.00047557345 -0.00011380383 0.0013319506 -330.45563 0 965800 -330.45563 -330.45563 0.00013997915 9.5717547e-05 0.00015391438 0.00017030552 -330.45563 0 965863 -330.45563 -330.45563 -2.1949766e-07 -1.4901106e-07 -2.5656268e-07 -2.5291925e-07 -330.45563 0 Loop time of 0.770844 on 1 procs for 776 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 = -330.454423445 -330.455633013 -330.455633013 Force two-norm initial, final = 0.552718 4.83138e-10 Force max component initial, final = 0.443428 3.17663e-10 Final line search alpha, max atom move = 1 3.17663e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64883 | 0.64883 | 0.64883 | 0.0 | 84.17 Neigh | 0.029736 | 0.029736 | 0.029736 | 0.0 | 3.86 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 2.85 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.11 Other | | 0.06925 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965863 -330.48692 -330.48692 -129.71983 186.27341 -227.57669 -347.85622 -330.48692 0 965900 -330.48802 -330.48802 0.29524701 0.54853484 4.4508912 -4.113685 -330.48802 0 966000 -330.4881 -330.4881 0.40136991 0.98781031 0.49118314 -0.27488372 -330.4881 0 966100 -330.4881 -330.4881 -0.2277258 0.45061525 -0.026651142 -1.1071415 -330.4881 0 966200 -330.4881 -330.4881 0.0077185243 -0.033905921 0.0076581387 0.049403355 -330.4881 0 966300 -330.4881 -330.4881 0.0074521953 0.049976971 -0.0022113258 -0.02540906 -330.4881 0 966400 -330.4881 -330.4881 -0.00038573866 -5.3149436e-05 -0.00051801797 -0.00058604857 -330.4881 0 966500 -330.4881 -330.4881 -1.2556184e-05 -3.0715234e-05 4.9324376e-05 -5.6277695e-05 -330.4881 0 966600 -330.4881 -330.4881 5.836821e-08 7.1128638e-08 -3.462864e-08 1.3860463e-07 -330.4881 0 966700 -330.4881 -330.4881 9.1353136e-10 2.2451188e-09 -1.2604926e-09 1.755968e-09 -330.4881 0 Loop time of 0.830287 on 1 procs for 837 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486916321 -330.488103856 -330.488103856 Force two-norm initial, final = 0.573274 9.41383e-12 Force max component initial, final = 0.430651 2.77823e-12 Final line search alpha, max atom move = 1 2.77823e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69903 | 0.69903 | 0.69903 | 0.0 | 84.19 Neigh | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.82 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 2.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.12 Other | | 0.07466 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 966700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966700 -330.51311 -330.51311 -101.7035 213.26912 -244.8335 -273.54612 -330.51311 0 966800 -330.51388 -330.51388 3.3160459 6.0098045 3.2024382 0.7358949 -330.51388 0 966900 -330.51388 -330.51388 0.47025687 0.61308896 -0.2432512 1.0409329 -330.51388 0 967000 -330.51388 -330.51388 0.059121534 0.11450672 0.018251255 0.044606623 -330.51388 0 967100 -330.51388 -330.51388 0.036853834 0.11215492 -0.045218442 0.043625027 -330.51388 0 967200 -330.51388 -330.51388 0.0074477262 -0.0078599255 0.035341946 -0.0051388423 -330.51388 0 967300 -330.51388 -330.51388 0.014127048 0.021247736 0.0085741372 0.012559269 -330.51388 0 967400 -330.51388 -330.51388 0.0023947816 0.00061239875 0.0031429485 0.0034289974 -330.51388 0 967444 -330.51388 -330.51388 -1.1481206e-05 -1.4816392e-05 -0.00013548818 0.00011586096 -330.51388 0 Loop time of 0.664807 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513108641 -330.5138841 -330.5138841 Force two-norm initial, final = 0.531668 3.95572e-07 Force max component initial, final = 0.33861 1.67736e-07 Final line search alpha, max atom move = 1 1.67736e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55178 | 0.55178 | 0.55178 | 0.0 | 83.00 Neigh | 0.025656 | 0.025656 | 0.025656 | 0.0 | 3.86 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 3.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06584 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 967444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967444 -330.52593 -330.52593 -47.358443 235.16271 -249.58004 -127.658 -330.52593 0 967500 -330.5262 -330.5262 -2.1225729 -2.1318087 -0.15275691 -4.0831531 -330.5262 0 967600 -330.52621 -330.52621 -0.23455701 -0.13442485 -0.16118023 -0.40806595 -330.52621 0 967700 -330.52621 -330.52621 -0.0822398 -0.34998469 1.0369144 -0.93364909 -330.52621 0 967800 -330.52621 -330.52621 -0.0019175684 -0.01462923 -0.012699715 0.02157624 -330.52621 0 967900 -330.52621 -330.52621 0.00026996683 -0.00053957801 0.001441975 -9.2496505e-05 -330.52621 0 968000 -330.52621 -330.52621 2.3219378e-05 -3.3584702e-05 7.8819158e-05 2.4423677e-05 -330.52621 0 968019 -330.52621 -330.52621 -0.00023620958 -0.00017526641 -0.00027407379 -0.00025928854 -330.52621 0 Loop time of 0.509798 on 1 procs for 575 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 = -330.525930818 -330.526205832 -330.526205832 Force two-norm initial, final = 0.454707 5.31418e-07 Force max component initial, final = 0.308916 3.39322e-07 Final line search alpha, max atom move = 1 3.39322e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41868 | 0.41868 | 0.41868 | 0.0 | 82.13 Neigh | 0.02467 | 0.02467 | 0.02467 | 0.0 | 4.84 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 3.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.12 Other | | 0.04957 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 968019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968019 -330.51847 -330.51847 31.647582 248.33039 -238.61881 85.231172 -330.51847 0 968100 -330.51869 -330.51869 1.2156573 1.382126 1.3382529 0.92659285 -330.51869 0 968200 -330.5187 -330.5187 -0.79456165 -0.65468649 -1.640016 -0.088982449 -330.5187 0 968300 -330.5187 -330.5187 -0.80909277 0.0054044752 -0.84818949 -1.5844933 -330.5187 0 968400 -330.5187 -330.5187 -0.2690616 0.39933635 -0.70397099 -0.50255017 -330.5187 0 968500 -330.5187 -330.5187 0.022770561 0.042446974 -0.057253405 0.083118114 -330.5187 0 968600 -330.5187 -330.5187 -0.075181751 -0.082338551 -0.016802929 -0.12640377 -330.5187 0 968700 -330.5187 -330.5187 -0.048162045 -0.05787455 -0.043491509 -0.043120075 -330.5187 0 968800 -330.5187 -330.5187 0.024979754 0.021997761 0.03362941 0.019312092 -330.5187 0 968900 -330.5187 -330.5187 0.02705101 0.026276389 0.03993286 0.014943781 -330.5187 0 969000 -330.5187 -330.5187 0.00053222656 0.00046888277 -0.00027161008 0.001399407 -330.5187 0 969100 -330.5187 -330.5187 -7.4954073e-05 -7.7189474e-05 -0.00011465932 -3.3013425e-05 -330.5187 0 969200 -330.5187 -330.5187 2.554713e-07 3.3649772e-07 3.1446807e-07 1.154481e-07 -330.5187 0 969263 -330.5187 -330.5187 3.5349056e-09 2.6557687e-08 1.1212747e-08 -2.7165718e-08 -330.5187 0 Loop time of 1.07707 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 = -330.518473435 -330.518697192 -330.518697192 Force two-norm initial, final = 0.440538 4.92649e-11 Force max component initial, final = 0.307358 3.36213e-11 Final line search alpha, max atom move = 1 3.36213e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92415 | 0.92415 | 0.92415 | 0.0 | 85.80 Neigh | 0.0098283 | 0.0098283 | 0.0098283 | 0.0 | 0.91 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 3.00 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.13 Other | | 0.1092 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969263 -330.48412 -330.48412 206.68149 313.55875 -211.72779 518.21352 -330.48412 0 969300 -330.4864 -330.4864 -8.9822781 -16.571094 -7.406037 -2.9697032 -330.4864 0 969400 -330.4865 -330.4865 -2.9392451 -7.0252401 -2.3332064 0.54071132 -330.4865 0 969500 -330.48651 -330.48651 1.4374818 5.5065305 1.4814269 -2.6755121 -330.48651 0 969600 -330.48651 -330.48651 -0.27324413 0.27074455 -2.2621982 1.1717212 -330.48651 0 969700 -330.48651 -330.48651 0.39260011 -0.10986687 0.97194146 0.31572574 -330.48651 0 969800 -330.48652 -330.48652 0.13258811 0.14946032 -0.01301352 0.26131753 -330.48652 0 969900 -330.48652 -330.48652 0.028965212 -0.0043685491 0.029692155 0.06157203 -330.48652 0 970000 -330.48652 -330.48652 -0.043208926 -0.02680944 -0.11891608 0.016098744 -330.48652 0 970100 -330.48652 -330.48652 -0.00037685186 -0.00051803469 -0.00018839719 -0.00042412369 -330.48652 0 970200 -330.48652 -330.48652 -2.6828696e-06 -3.2973595e-05 4.1211104e-05 -1.6286118e-05 -330.48652 0 970300 -330.48652 -330.48652 2.2211444e-07 -1.0736626e-06 1.9518428e-06 -2.1183688e-07 -330.48652 0 970400 -330.48652 -330.48652 1.3709056e-09 1.9554812e-08 -1.3808788e-08 -1.6333069e-09 -330.48652 0 970488 -330.48652 -330.48652 3.9264009e-10 -1.8782429e-09 -7.8382654e-10 3.8399897e-09 -330.48652 0 Loop time of 1.08285 on 1 procs for 1225 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484118742 -330.486515129 -330.486515129 Force two-norm initial, final = 0.814958 6.07842e-12 Force max component initial, final = 0.641406 4.75196e-12 Final line search alpha, max atom move = 1 4.75196e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89187 | 0.89187 | 0.89187 | 0.0 | 82.36 Neigh | 0.048834 | 0.048834 | 0.048834 | 0.0 | 4.51 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 3.17 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.12 Other | | 0.1063 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970488 -330.41975 -330.41975 413.42456 364.67658 -171.39556 1046.9926 -330.41975 0 970500 -330.42659 -330.42659 4.5004387 36.462696 6.5198058 -29.481186 -330.42659 0 970600 -330.42773 -330.42773 12.277113 11.886169 28.534662 -3.5894911 -330.42773 0 970700 -330.42777 -330.42777 1.7437531 2.4212426 0.38890664 2.4211102 -330.42777 0 970800 -330.42777 -330.42777 1.0882449 -0.46616732 1.0909214 2.6399805 -330.42777 0 970900 -330.42778 -330.42778 -0.53962672 -0.095081458 -0.60673444 -0.91706426 -330.42778 0 971000 -330.42778 -330.42778 -0.54304745 -0.21512321 -0.26336684 -1.1506523 -330.42778 0 971100 -330.42778 -330.42778 -0.22254597 -0.13595092 -0.47539646 -0.056290517 -330.42778 0 971200 -330.42778 -330.42778 -0.04185253 0.016060554 -0.31127117 0.16965302 -330.42778 0 971300 -330.42778 -330.42778 0.10891335 0.17191764 0.026027621 0.1287948 -330.42778 0 971389 -330.42778 -330.42778 -0.012365505 -0.011309702 -0.021173921 -0.0046128932 -330.42778 0 Loop time of 0.812251 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419745682 -330.427776258 -330.427776258 Force two-norm initial, final = 1.43498 4.03182e-05 Force max component initial, final = 1.29608 2.62284e-05 Final line search alpha, max atom move = 1 2.62284e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66004 | 0.66004 | 0.66004 | 0.0 | 81.26 Neigh | 0.046017 | 0.046017 | 0.046017 | 0.0 | 5.67 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 3.22 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.11 Other | | 0.07891 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971389 -330.33507 -330.33507 507.6817 306.91893 -125.27718 1341.4033 -330.33507 0 971400 -330.34566 -330.34566 150.16669 194.29576 87.524214 168.68009 -330.34566 0 971500 -330.34733 -330.34733 3.5337116 1.3886154 1.1147698 8.0977496 -330.34733 0 971600 -330.34736 -330.34736 -0.46649891 -1.3907642 1.0135454 -1.0222779 -330.34736 0 971700 -330.34736 -330.34736 0.75275983 1.2734857 0.99016002 -0.0053662814 -330.34736 0 971800 -330.34736 -330.34736 0.43650261 0.12675726 1.2798787 -0.097128149 -330.34736 0 971900 -330.34736 -330.34736 0.060832369 0.044247957 0.17985063 -0.041601486 -330.34736 0 972000 -330.34736 -330.34736 0.0051579693 0.0088803368 -0.0010308096 0.0076243805 -330.34736 0 972100 -330.34736 -330.34736 3.1788269e-06 0.00042472473 -0.00055417224 0.00013898399 -330.34736 0 972200 -330.34736 -330.34736 1.3664691e-07 4.0858811e-07 -1.752727e-06 1.7540796e-06 -330.34736 0 972207 -330.34736 -330.34736 2.3152528e-08 3.5566922e-07 2.8085477e-07 -5.670664e-07 -330.34736 0 Loop time of 0.820449 on 1 procs for 818 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 = -330.335074209 -330.347360322 -330.347360322 Force two-norm initial, final = 1.773 9.12942e-10 Force max component initial, final = 1.66102 7.01932e-10 Final line search alpha, max atom move = 1 7.01932e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67807 | 0.67807 | 0.67807 | 0.0 | 82.65 Neigh | 0.042653 | 0.042653 | 0.042653 | 0.0 | 5.20 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 2.99 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.11 Other | | 0.07412 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972207 -330.23868 -330.23868 535.53223 215.91676 -80.53373 1471.2137 -330.23868 0 972300 -330.25285 -330.25285 -8.4002084 -3.8097038 -14.71292 -6.678002 -330.25285 0 972400 -330.25302 -330.25302 -0.42883673 -0.48346912 -0.34993278 -0.4531083 -330.25302 0 972500 -330.25302 -330.25302 -0.96630378 -1.5375198 -1.7053302 0.34393869 -330.25302 0 972600 -330.25302 -330.25302 -0.68647873 0.28995305 -1.4984657 -0.85092351 -330.25302 0 972700 -330.25302 -330.25302 -0.080538822 -0.060976464 -0.20649263 0.02585263 -330.25302 0 972800 -330.25302 -330.25302 -0.086371784 -0.009877826 -0.0084988004 -0.24073873 -330.25302 0 972900 -330.25302 -330.25302 -0.018829959 -0.049690165 0.014198298 -0.020998011 -330.25302 0 972958 -330.25302 -330.25302 0.0050999637 0.0096084998 0.0098255171 -0.0041341259 -330.25302 0 Loop time of 0.715258 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.238684109 -330.253024748 -330.253024748 Force two-norm initial, final = 1.91413 2.02816e-05 Force max component initial, final = 1.82239 1.2177e-05 Final line search alpha, max atom move = 1 1.2177e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57571 | 0.57571 | 0.57571 | 0.0 | 80.49 Neigh | 0.04515 | 0.04515 | 0.04515 | 0.0 | 6.31 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 3.24 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.13 Other | | 0.07015 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 102 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 : 972958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972958 -330.13782 -330.13782 541.21851 142.44525 -37.680961 1518.8912 -330.13782 0 973000 -330.15205 -330.15205 26.951097 87.020609 -12.621826 6.4545079 -330.15205 0 973100 -330.15247 -330.15247 12.308586 31.390816 -9.2770564 14.811998 -330.15247 0 973200 -330.15251 -330.15251 -1.5112644 -0.044086239 -0.43056902 -4.059138 -330.15251 0 973300 -330.15251 -330.15251 2.8679544 1.9456482 2.1427889 4.515426 -330.15251 0 973400 -330.15251 -330.15251 0.23872573 0.24297453 0.27470144 0.19850123 -330.15251 0 973500 -330.15251 -330.15251 -0.025479161 0.055702657 -0.13672467 0.0045845348 -330.15251 0 973600 -330.15251 -330.15251 -0.00033791237 0.0033228646 -0.0016599593 -0.0026766424 -330.15251 0 973700 -330.15251 -330.15251 -3.1907719e-07 -4.0721765e-06 -3.5777804e-06 6.6927253e-06 -330.15251 0 973800 -330.15251 -330.15251 -5.0308479e-09 2.0360986e-09 5.2408738e-09 -2.2369516e-08 -330.15251 0 973803 -330.15251 -330.15251 1.9332617e-08 -3.840454e-08 -2.9504738e-08 1.2590713e-07 -330.15251 0 Loop time of 0.866278 on 1 procs for 845 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 = -330.137818628 -330.152508986 -330.152508986 Force two-norm initial, final = 1.96254 1.67679e-10 Force max component initial, final = 1.88214 1.55969e-10 Final line search alpha, max atom move = 1 1.55969e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6744 | 0.6744 | 0.6744 | 0.0 | 77.85 Neigh | 0.076558 | 0.076558 | 0.076558 | 0.0 | 8.84 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 3.20 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.12 Other | | 0.08638 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 167 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973803 -330.03883 -330.03883 536.90813 99.961134 1.2456064 1509.5177 -330.03883 0 973900 -330.05283 -330.05283 2.6934372 0.11954387 8.8335911 -0.87282326 -330.05283 0 974000 -330.05287 -330.05287 -0.057381979 -6.0232776 3.9975703 1.8535614 -330.05287 0 974100 -330.05287 -330.05287 -0.037689743 0.18187646 -0.30053585 0.0055901577 -330.05287 0 974200 -330.05287 -330.05287 0.1813555 0.39720314 -0.42356923 0.57043259 -330.05287 0 974300 -330.05287 -330.05287 0.017095716 0.021662661 0.022539736 0.0070847507 -330.05287 0 974327 -330.05287 -330.05287 -0.016957469 0.027008163 -0.029248421 -0.048632148 -330.05287 0 Loop time of 0.603234 on 1 procs for 524 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.038831095 -330.052874114 -330.052874114 Force two-norm initial, final = 1.94491 8.02267e-05 Force max component initial, final = 1.87123 6.02708e-05 Final line search alpha, max atom move = 1 6.02708e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47919 | 0.47919 | 0.47919 | 0.0 | 79.44 Neigh | 0.050203 | 0.050203 | 0.050203 | 0.0 | 8.32 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 4.32 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.10 Other | | 0.0471 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974327 -329.94699 -329.94699 516.71959 71.707 29.636608 1448.8152 -329.94699 0 974400 -329.95933 -329.95933 12.886496 15.478132 16.10732 7.0740354 -329.95933 0 974500 -329.95944 -329.95944 -2.4339999 0.50422158 -3.4421634 -4.3640578 -329.95944 0 974600 -329.95944 -329.95944 -0.52078276 -0.92736674 0.26715278 -0.90213431 -329.95944 0 974700 -329.95944 -329.95944 -0.00041441601 0.0036775872 -0.0049660818 4.5246605e-05 -329.95944 0 974800 -329.95944 -329.95944 3.4682834e-05 0.00013166847 0.0004541743 -0.00048179427 -329.95944 0 974900 -329.95944 -329.95944 9.8214804e-06 4.6643534e-06 -2.0315748e-05 4.5115836e-05 -329.95944 0 974952 -329.95944 -329.95944 1.2793321e-06 9.8455093e-07 1.4264418e-06 1.4270037e-06 -329.95944 0 Loop time of 0.614232 on 1 procs for 625 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 = -329.946987525 -329.959440448 -329.959440448 Force two-norm initial, final = 1.86396 2.98781e-09 Force max component initial, final = 1.7967 1.76965e-09 Final line search alpha, max atom move = 1 1.76965e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49977 | 0.49977 | 0.49977 | 0.0 | 81.37 Neigh | 0.032405 | 0.032405 | 0.032405 | 0.0 | 5.28 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.11 Other | | 0.06344 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974952 -329.86468 -329.86468 461.36527 25.756233 33.382958 1324.9566 -329.86468 0 975000 -329.8747 -329.8747 -10.275138 8.8648565 -35.048704 -4.6415659 -329.8747 0 975100 -329.87489 -329.87489 -0.99636576 -2.00692 -0.22778521 -0.75439207 -329.87489 0 975200 -329.87489 -329.87489 -0.99596677 -2.2294391 -0.049857623 -0.70860364 -329.87489 0 975300 -329.87489 -329.87489 -1.1614099 -1.1899724 -0.079965143 -2.2142921 -329.87489 0 975400 -329.87489 -329.87489 0.21204359 0.25942476 0.12510098 0.25160502 -329.87489 0 975500 -329.87489 -329.87489 0.18529188 0.47252149 0.14412517 -0.060771039 -329.87489 0 975600 -329.87489 -329.87489 -0.0053063202 -0.022096354 -0.010069208 0.016246601 -329.87489 0 975700 -329.87489 -329.87489 -0.00012911308 0.00027822482 -3.6314661e-05 -0.0006292494 -329.87489 0 975800 -329.87489 -329.87489 1.7140114e-07 -4.908565e-07 6.8797897e-07 3.1708094e-07 -329.87489 0 975900 -329.87489 -329.87489 3.2890686e-09 2.3462498e-08 -2.5842269e-09 -1.1011065e-08 -329.87489 0 975973 -329.87489 -329.87489 -8.0122807e-10 1.4860897e-08 8.5019514e-10 -1.8114776e-08 -329.87489 0 Loop time of 0.842026 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.864679888 -329.87488842 -329.87488842 Force two-norm initial, final = 1.70237 2.98067e-11 Force max component initial, final = 1.64376 2.24701e-11 Final line search alpha, max atom move = 1 2.24701e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69861 | 0.69861 | 0.69861 | 0.0 | 82.97 Neigh | 0.034245 | 0.034245 | 0.034245 | 0.0 | 4.07 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 3.11 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.12 Other | | 0.08174 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 975973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975973 -329.87827 -329.87827 -18.119014 -6.9046527 7.2564278 -54.708816 -329.87827 0 976000 -329.87829 -329.87829 4.3018005 4.7909456 1.9572037 6.1572522 -329.87829 0 976100 -329.87829 -329.87829 -0.53009576 -0.14294187 -0.48042116 -0.96692424 -329.87829 0 976200 -329.87829 -329.87829 -0.36829008 -0.18996942 -0.508573 -0.40632782 -329.87829 0 976300 -329.87829 -329.87829 0.0018027388 -0.0096190335 0.01017522 0.00485203 -329.87829 0 976400 -329.87829 -329.87829 5.0110596e-05 -0.00066437218 -0.00023746523 0.0010521692 -329.87829 0 976500 -329.87829 -329.87829 3.5575601e-06 9.2708196e-07 5.8216358e-06 3.9239626e-06 -329.87829 0 976600 -329.87829 -329.87829 1.1971813e-07 1.8390584e-07 1.130084e-07 6.2240149e-08 -329.87829 0 976672 -329.87829 -329.87829 5.1077669e-09 3.4594914e-09 8.7970201e-10 1.0984107e-08 -329.87829 0 Loop time of 0.558462 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878271325 -329.878288977 -329.878288977 Force two-norm initial, final = 0.0710501 1.57767e-11 Force max component initial, final = 0.0678973 1.36321e-11 Final line search alpha, max atom move = 1 1.36321e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 85.88 Neigh | 0.0060101 | 0.0060101 | 0.0060101 | 0.0 | 1.08 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.99 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.13 Other | | 0.05532 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 976672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976672 -329.79536 -329.79536 395.66351 -20.786258 31.426211 1176.3506 -329.79536 0 976700 -329.80295 -329.80295 -11.066908 2.3116028 -34.455477 -1.0568492 -329.80295 0 976800 -329.80328 -329.80328 2.7354739 -1.6949049 3.3891826 6.5121439 -329.80328 0 976900 -329.80328 -329.80328 -1.4271179 -0.46660428 -0.32943134 -3.485318 -329.80328 0 977000 -329.80328 -329.80328 -1.627433 0.65517452 -1.6640268 -3.8734466 -329.80328 0 977100 -329.80328 -329.80328 -0.014568233 -0.15684874 0.18104526 -0.06790122 -329.80328 0 977200 -329.80328 -329.80328 -0.16545588 -0.15247599 -0.21018977 -0.13370187 -329.80328 0 977300 -329.80328 -329.80328 -0.0006887411 0.015995073 -0.00089698384 -0.017164312 -329.80328 0 977400 -329.80328 -329.80328 -0.00044665132 -0.0032305672 -0.0028494022 0.0047400155 -329.80328 0 977500 -329.80328 -329.80328 -6.4753932e-06 -0.00013327581 -7.750249e-06 0.00012159988 -329.80328 0 977600 -329.80328 -329.80328 -8.3452908e-06 -1.1653079e-05 -6.2949519e-06 -7.0878417e-06 -329.80328 0 977700 -329.80328 -329.80328 -7.1045963e-08 -2.6101431e-08 -1.4983077e-07 -3.7205683e-08 -329.80328 0 977750 -329.80328 -329.80328 -3.1073274e-09 1.2940185e-09 4.5261912e-09 -1.5142192e-08 -329.80328 0 Loop time of 0.987418 on 1 procs for 1078 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795358697 -329.803283333 -329.803283333 Force two-norm initial, final = 1.511 2.02663e-11 Force max component initial, final = 1.45991 1.87897e-11 Final line search alpha, max atom move = 1 1.87897e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80874 | 0.80874 | 0.80874 | 0.0 | 81.91 Neigh | 0.047867 | 0.047867 | 0.047867 | 0.0 | 4.85 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 3.21 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.12 Other | | 0.09771 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977750 -329.73203 -329.73203 332.71364 -49.263966 30.505316 1016.8996 -329.73203 0 977800 -329.73773 -329.73773 -4.1570536 -6.5320481 -11.321339 5.3822267 -329.73773 0 977900 -329.73784 -329.73784 2.525996 -3.469428 10.330735 0.71668066 -329.73784 0 978000 -329.73785 -329.73785 0.50275651 0.068077973 0.14811229 1.2920793 -329.73785 0 978100 -329.73785 -329.73785 0.43018621 0.58268798 0.92537463 -0.21750399 -329.73785 0 978200 -329.73785 -329.73785 0.31244866 0.40576778 0.24375287 0.28782534 -329.73785 0 978300 -329.73785 -329.73785 -0.002059415 0.019147355 0.023407362 -0.048732962 -329.73785 0 978400 -329.73785 -329.73785 0.003593792 0.0018449248 -0.00015957261 0.0090960238 -329.73785 0 978500 -329.73785 -329.73785 -1.2373071e-05 0.00010101472 9.1055572e-05 -0.0002291895 -329.73785 0 978600 -329.73785 -329.73785 1.3224261e-07 1.0505398e-07 1.6684376e-07 1.2483011e-07 -329.73785 0 978655 -329.73785 -329.73785 -2.7043863e-08 -5.8019773e-08 4.894398e-09 -2.8006214e-08 -329.73785 0 Loop time of 0.811598 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732033559 -329.73784557 -329.73784557 Force two-norm initial, final = 1.30717 8.0666e-11 Force max component initial, final = 1.26243 7.2059e-11 Final line search alpha, max atom move = 1 7.2059e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67851 | 0.67851 | 0.67851 | 0.0 | 83.60 Neigh | 0.025351 | 0.025351 | 0.025351 | 0.0 | 3.12 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 3.12 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.12 Other | | 0.08123 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 978655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978655 -329.678 -329.678 275.9597 -58.036642 32.992574 852.92318 -329.678 0 978700 -329.68196 -329.68196 6.8091159 3.2298212 12.230697 4.9668294 -329.68196 0 978800 -329.68204 -329.68204 -2.1121196 -2.075824 -2.2609896 -1.9995453 -329.68204 0 978900 -329.68204 -329.68204 -0.38187461 -0.38604226 -0.78444678 0.024865205 -329.68204 0 979000 -329.68204 -329.68204 -0.35884077 -0.20741832 -0.042184981 -0.826919 -329.68204 0 979100 -329.68204 -329.68204 -0.18563345 -0.20479161 -0.28251765 -0.069591089 -329.68204 0 979200 -329.68204 -329.68204 0.0010404715 0.0018025078 0.0027171456 -0.001398239 -329.68204 0 979300 -329.68204 -329.68204 0.0016598188 0.0004322011 0.00097564857 0.0035716069 -329.68204 0 979400 -329.68204 -329.68204 -1.7257315e-05 0.00016287752 -2.745818e-05 -0.00018719129 -329.68204 0 979500 -329.68204 -329.68204 3.1793083e-09 -7.6532444e-08 -3.0316616e-08 1.1638698e-07 -329.68204 0 979600 -329.68204 -329.68204 4.2847806e-08 3.2790689e-08 3.6143998e-08 5.9608729e-08 -329.68204 0 979615 -329.68204 -329.68204 1.3896154e-08 -3.1714075e-10 -6.6284559e-12 4.2012232e-08 -329.68204 0 Loop time of 0.863317 on 1 procs for 960 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.677996848 -329.682038056 -329.682038056 Force two-norm initial, final = 1.09762 5.26635e-11 Force max component initial, final = 1.05914 5.21655e-11 Final line search alpha, max atom move = 1 5.21655e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71673 | 0.71673 | 0.71673 | 0.0 | 83.02 Neigh | 0.032028 | 0.032028 | 0.032028 | 0.0 | 3.71 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 3.14 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.13 Other | | 0.08613 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979615 -329.63353 -329.63353 217.91802 -53.364837 31.450935 675.66797 -329.63353 0 979700 -329.63612 -329.63612 -2.2050865 1.3602809 -6.8607202 -1.1148204 -329.63612 0 979800 -329.63614 -329.63614 -0.0040516091 -0.027248543 0.064437759 -0.049344044 -329.63614 0 979900 -329.63614 -329.63614 -0.43200181 -0.71421964 -0.70938757 0.12760177 -329.63614 0 980000 -329.63614 -329.63614 -0.012179214 0.0039184009 -0.019399879 -0.021056164 -329.63614 0 980100 -329.63614 -329.63614 -0.055421544 -0.093969532 -0.060706174 -0.011588925 -329.63614 0 980200 -329.63614 -329.63614 0.03058361 0.048440028 0.030357511 0.012953289 -329.63614 0 980300 -329.63614 -329.63614 0.0008253823 0.00096107598 0.0015246056 -9.5346646e-06 -329.63614 0 980333 -329.63614 -329.63614 -2.8226845e-05 -0.00076958698 0.00080891846 -0.00012401202 -329.63614 0 Loop time of 0.574122 on 1 procs for 718 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.633532908 -329.636138173 -329.636138173 Force two-norm initial, final = 0.870565 1.63872e-06 Force max component initial, final = 0.839226 1.00488e-06 Final line search alpha, max atom move = 1 1.00488e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4787 | 0.4787 | 0.4787 | 0.0 | 83.38 Neigh | 0.021897 | 0.021897 | 0.021897 | 0.0 | 3.81 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 3.10 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05487 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980333 -329.59912 -329.59912 169.99501 -29.321554 29.343889 509.96271 -329.59912 0 980400 -329.60059 -329.60059 -26.850881 -32.012469 -52.504535 3.9643598 -329.60059 0 980500 -329.60062 -329.60062 1.2290334 1.7228229 1.2642152 0.70006215 -329.60062 0 980600 -329.60062 -329.60062 0.14974638 -0.093719488 0.45264868 0.090309938 -329.60062 0 980700 -329.60062 -329.60062 -0.075553247 -0.07898295 -0.053265194 -0.094411596 -329.60062 0 980800 -329.60062 -329.60062 -0.060641249 -0.074156751 -0.016727665 -0.09103933 -329.60062 0 980900 -329.60062 -329.60062 -0.027229335 -0.044758287 -0.0090905461 -0.02783917 -329.60062 0 980931 -329.60062 -329.60062 0.026799581 0.043038921 0.023571987 0.013787835 -329.60062 0 Loop time of 0.501195 on 1 procs for 598 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 = -329.599124168 -329.600620591 -329.600620591 Force two-norm initial, final = 0.656577 8.44898e-05 Force max component initial, final = 0.633532 5.34793e-05 Final line search alpha, max atom move = 1 5.34793e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41416 | 0.41416 | 0.41416 | 0.0 | 82.63 Neigh | 0.023192 | 0.023192 | 0.023192 | 0.0 | 4.63 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 3.12 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.12 Other | | 0.04751 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 980931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980931 -329.57555 -329.57555 123.57847 2.5447974 22.845869 345.34475 -329.57555 0 981000 -329.57624 -329.57624 -4.0497673 -12.892269 2.6900207 -1.9470534 -329.57624 0 981100 -329.57625 -329.57625 0.20494457 0.45686136 0.050972475 0.10699987 -329.57625 0 981200 -329.57625 -329.57625 0.20219044 -0.040507008 0.36238021 0.28469813 -329.57625 0 981300 -329.57625 -329.57625 0.073401119 0.049279976 -0.032683838 0.20360722 -329.57625 0 981400 -329.57625 -329.57625 0.0072252332 0.020085054 -0.00274777 0.0043384161 -329.57625 0 981500 -329.57625 -329.57625 0.0051506764 0.0034396725 0.0036296472 0.0083827095 -329.57625 0 981600 -329.57625 -329.57625 0.002925765 0.0022713583 0.00010453628 0.0064014003 -329.57625 0 981637 -329.57625 -329.57625 -0.00063923945 7.7487315e-05 -0.0035173784 0.0015221727 -329.57625 0 Loop time of 0.573647 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.57554764 -329.57624609 -329.57624609 Force two-norm initial, final = 0.444321 7.37256e-06 Force max component initial, final = 0.429092 4.37078e-06 Final line search alpha, max atom move = 1 4.37078e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48217 | 0.48217 | 0.48217 | 0.0 | 84.05 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 3.08 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 3.06 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.05542 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 981637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981637 -329.56368 -329.56368 69.274875 17.046611 12.383166 178.39485 -329.56368 0 981700 -329.56387 -329.56387 -9.3511719 -8.9037147 -13.671092 -5.4787085 -329.56387 0 981800 -329.56387 -329.56387 -0.36120065 -0.23855129 -0.16311936 -0.68193128 -329.56387 0 981900 -329.56387 -329.56387 -0.31111748 -0.12564171 -0.088383791 -0.71932692 -329.56387 0 982000 -329.56387 -329.56387 0.57427294 -0.43466001 1.1568973 1.0005815 -329.56387 0 982100 -329.56387 -329.56387 0.068139422 0.14282942 -0.016004315 0.077593165 -329.56387 0 982200 -329.56387 -329.56387 0.040222689 0.067570236 -0.017120166 0.070217998 -329.56387 0 982300 -329.56387 -329.56387 0.030050983 0.046486041 -0.023420908 0.067087815 -329.56387 0 982400 -329.56387 -329.56387 -0.0074238995 -0.0097867578 -0.0022960102 -0.01018893 -329.56387 0 982500 -329.56387 -329.56387 -0.00036722316 -0.00032167682 -0.00051248674 -0.00026750593 -329.56387 0 982551 -329.56387 -329.56387 0.00012300083 -3.1569418e-05 4.8265159e-05 0.00035230675 -329.56387 0 Loop time of 0.730787 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 = -329.563677838 -329.563873342 -329.563873342 Force two-norm initial, final = 0.23092 6.86287e-07 Force max component initial, final = 0.221681 4.37795e-07 Final line search alpha, max atom move = 1 4.37795e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62534 | 0.62534 | 0.62534 | 0.0 | 85.57 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 1.38 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.01 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.12 Other | | 0.07231 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 982551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982551 -329.564 -329.564 -0.37760202 0.62932554 -1.2327361 -0.52939549 -329.564 0 982600 -329.56402 -329.56402 -0.41725929 -0.76619081 -0.28535148 -0.20023559 -329.56402 0 982700 -329.56402 -329.56402 -0.75135504 -1.2432515 0.0087160877 -1.0195297 -329.56402 0 982800 -329.56402 -329.56402 -0.25612919 -0.13612548 -0.55753702 -0.074725056 -329.56402 0 982900 -329.56402 -329.56402 -0.17215951 -0.2221326 -0.26348933 -0.030856602 -329.56402 0 983000 -329.56402 -329.56402 0.19153413 0.2717289 0.28638374 0.016489753 -329.56402 0 983100 -329.56402 -329.56402 0.045876265 0.021988902 0.018899593 0.096740301 -329.56402 0 983200 -329.56402 -329.56402 0.099640848 0.12422563 0.19226905 -0.017572135 -329.56402 0 983300 -329.56402 -329.56402 0.0084558407 0.016778625 6.0292001e-05 0.0085286047 -329.56402 0 983400 -329.56402 -329.56402 0.0036744913 0.0044545915 0.0011903309 0.0053785514 -329.56402 0 983500 -329.56402 -329.56402 0.0090767196 0.003472033 0.013195103 0.010563023 -329.56402 0 983600 -329.56402 -329.56402 0.0032204826 0.0015528763 0.0052944338 0.0028141377 -329.56402 0 983700 -329.56402 -329.56402 -0.0025014275 -0.0029419377 -0.0030216182 -0.0015407267 -329.56402 0 983769 -329.56402 -329.56402 1.1425551e-05 0.00062135752 -0.00046565183 -0.00012142904 -329.56402 0 Loop time of 0.947153 on 1 procs for 1218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.564003911 -329.564018707 -329.564018707 Force two-norm initial, final = 0.0165238 1.01716e-06 Force max component initial, final = 0.00585362 7.72172e-07 Final line search alpha, max atom move = 1 7.72172e-07 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82318 | 0.82318 | 0.82318 | 0.0 | 86.91 Neigh | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.07 Comm | 0.02794 | 0.02794 | 0.02794 | 0.0 | 2.95 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.03 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.13 Other | | 0.09396 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983769 -329.57649 -329.57649 -68.376213 -16.364178 -15.282311 -173.48215 -329.57649 0 983800 -329.57668 -329.57668 2.6964262 4.3038334 2.0484047 1.7370405 -329.57668 0 983900 -329.57669 -329.57669 0.19546426 0.37782543 0.23314283 -0.024575489 -329.57669 0 984000 -329.57669 -329.57669 0.14864645 0.081283156 0.30568701 0.058969187 -329.57669 0 984100 -329.57669 -329.57669 0.089038686 0.21134166 0.010228375 0.045546019 -329.57669 0 984200 -329.57669 -329.57669 -0.0058635023 -0.0018686928 -0.0081101702 -0.0076116438 -329.57669 0 984300 -329.57669 -329.57669 0.00016076321 -0.0012731751 0.00047420455 0.0012812602 -329.57669 0 984400 -329.57669 -329.57669 6.9143946e-06 -2.1189305e-05 8.8513582e-06 3.308113e-05 -329.57669 0 984445 -329.57669 -329.57669 -2.106425e-06 -2.7207976e-07 1.3905122e-06 -7.4377074e-06 -329.57669 0 Loop time of 0.558333 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.576493542 -329.576688447 -329.576688447 Force two-norm initial, final = 0.224859 9.54135e-09 Force max component initial, final = 0.21559 9.24291e-09 Final line search alpha, max atom move = 1 9.24291e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47184 | 0.47184 | 0.47184 | 0.0 | 84.51 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 2.42 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 3.04 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.13 Other | | 0.05516 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 984445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984445 -329.60069 -329.60069 -120.89282 -4.2889174 -26.848993 -331.54056 -329.60069 0 984500 -329.60137 -329.60137 -3.9098412 4.7755318 -3.8823437 -12.622712 -329.60137 0 984600 -329.60138 -329.60138 0.1761078 0.10491049 0.037816564 0.38559634 -329.60138 0 984700 -329.60138 -329.60138 0.73439175 0.57598345 -0.066053278 1.6932451 -329.60138 0 984800 -329.60138 -329.60138 0.09097647 0.18485765 0.16790023 -0.079828468 -329.60138 0 984900 -329.60138 -329.60138 0.016826913 0.014450973 0.0094139645 0.026615801 -329.60138 0 985000 -329.60138 -329.60138 0.005861644 0.0091995444 -0.0050217088 0.013407096 -329.60138 0 985100 -329.60138 -329.60138 0.00080743141 -9.9688422e-05 0.0020097301 0.00051225256 -329.60138 0 985200 -329.60138 -329.60138 1.1952161e-05 4.7817847e-05 7.3861425e-05 -8.5822789e-05 -329.60138 0 985266 -329.60138 -329.60138 1.3182438e-08 -3.0883961e-08 1.6857569e-09 6.8745519e-08 -329.60138 0 Loop time of 0.747337 on 1 procs for 821 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600694136 -329.601383021 -329.601383021 Force two-norm initial, final = 0.427095 2.98901e-10 Force max component initial, final = 0.411986 8.54263e-11 Final line search alpha, max atom move = 1 8.54263e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62274 | 0.62274 | 0.62274 | 0.0 | 83.33 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 3.38 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 3.12 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.13 Other | | 0.07495 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985266 -329.63584 -329.63584 -162.0103 25.392241 -33.400087 -478.02305 -329.63584 0 985300 -329.63723 -329.63723 2.3104536 23.309744 -1.0860266 -15.292357 -329.63723 0 985400 -329.6373 -329.6373 -1.08141 -1.1840664 -1.0708552 -0.9893083 -329.6373 0 985500 -329.6373 -329.6373 -0.17898367 -0.13079237 -0.21680285 -0.1893558 -329.6373 0 985600 -329.6373 -329.6373 -0.37013668 -0.21947993 -0.0010788 -0.88985131 -329.6373 0 985700 -329.6373 -329.6373 -0.061514064 -0.089718173 -0.028923889 -0.065900129 -329.6373 0 985800 -329.6373 -329.6373 -0.034551974 -0.035945511 -0.025456031 -0.042254382 -329.6373 0 985900 -329.6373 -329.6373 -0.012022543 -0.010380494 -0.0061682022 -0.019518933 -329.6373 0 986000 -329.6373 -329.6373 -4.948508e-05 0.0060347792 -0.010741984 0.0045587494 -329.6373 0 986083 -329.6373 -329.6373 4.9797916e-05 -3.634755e-05 6.2583621e-05 0.00012315768 -329.6373 0 Loop time of 0.66132 on 1 procs for 817 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 = -329.635842126 -329.637299578 -329.637299578 Force two-norm initial, final = 0.615923 5.64929e-07 Force max component initial, final = 0.593944 1.53028e-07 Final line search alpha, max atom move = 1 1.53028e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55436 | 0.55436 | 0.55436 | 0.0 | 83.83 Neigh | 0.023895 | 0.023895 | 0.023895 | 0.0 | 3.61 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 3.00 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.06226 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 986083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986083 -329.68133 -329.68133 -202.48061 47.033348 -34.500885 -619.97428 -329.68133 0 986100 -329.68361 -329.68361 -64.980944 -59.388386 21.529546 -157.08399 -329.68361 0 986200 -329.68383 -329.68383 -5.8647775 -1.2396587 -8.0810483 -8.2736254 -329.68383 0 986300 -329.68384 -329.68384 -0.32276662 -0.46070463 0.14614995 -0.65374517 -329.68384 0 986400 -329.68384 -329.68384 -0.20181974 -0.37688795 -0.029068099 -0.19950316 -329.68384 0 986500 -329.68384 -329.68384 0.018616811 -0.018167127 0.17764341 -0.10362585 -329.68384 0 986600 -329.68384 -329.68384 0.0017159599 -0.0037073702 0.021300596 -0.012445346 -329.68384 0 986658 -329.68384 -329.68384 -0.0017744222 -0.00080218902 0.00021059788 -0.0047316755 -329.68384 0 Loop time of 0.453701 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.681332385 -329.683835603 -329.683835603 Force two-norm initial, final = 0.799027 6.18151e-06 Force max component initial, final = 0.770198 5.87852e-06 Final line search alpha, max atom move = 1 5.87852e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37152 | 0.37152 | 0.37152 | 0.0 | 81.89 Neigh | 0.02591 | 0.02591 | 0.02591 | 0.0 | 5.71 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.04116 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 986658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986658 -329.73698 -329.73698 -248.00643 51.247886 -32.076485 -763.19068 -329.73698 0 986700 -329.74072 -329.74072 24.875574 11.281903 8.9769996 54.367821 -329.74072 0 986800 -329.74084 -329.74084 1.2086873 0.93774913 1.8344104 0.8539025 -329.74084 0 986900 -329.74084 -329.74084 0.65099496 0.087849044 1.0508505 0.81428535 -329.74084 0 987000 -329.74084 -329.74084 0.17290354 -0.3503939 0.43262577 0.43647874 -329.74084 0 987100 -329.74084 -329.74084 0.034723167 0.030312242 0.019279464 0.054577794 -329.74084 0 987200 -329.74084 -329.74084 -0.012160041 -0.012593115 -0.031920577 0.0080335697 -329.74084 0 987300 -329.74084 -329.74084 -0.00072379396 0.0063202437 -0.0043630739 -0.0041285517 -329.74084 0 987390 -329.74084 -329.74084 -9.0681924e-05 -8.9603825e-05 -8.3059256e-05 -9.9382691e-05 -329.74084 0 Loop time of 0.556069 on 1 procs for 732 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 = -329.736978719 -329.74083905 -329.74083905 Force two-norm initial, final = 0.98197 2.2522e-07 Force max component initial, final = 0.947929 1.2345e-07 Final line search alpha, max atom move = 1 1.2345e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46335 | 0.46335 | 0.46335 | 0.0 | 83.33 Neigh | 0.02409 | 0.02409 | 0.02409 | 0.0 | 4.33 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.10 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.12 Other | | 0.05063 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987390 -329.80301 -329.80301 -300.84957 36.445663 -31.756731 -907.23764 -329.80301 0 987400 -329.80736 -329.80736 128.2053 70.844502 -14.624674 328.39608 -329.80736 0 987500 -329.80851 -329.80851 -2.8462202 12.325312 -25.601192 4.7372196 -329.80851 0 987600 -329.80853 -329.80853 -4.4927029 -4.8434806 -2.680851 -5.9537772 -329.80853 0 987700 -329.80853 -329.80853 -0.49752055 -0.62690631 -1.0141995 0.14854417 -329.80853 0 987800 -329.80853 -329.80853 0.19697157 0.065612446 0.20007505 0.32522721 -329.80853 0 987900 -329.80853 -329.80853 0.023714487 0.014567215 0.042431252 0.014144994 -329.80853 0 988000 -329.80853 -329.80853 0.0020645268 0.029427763 -0.020280025 -0.0029541574 -329.80853 0 988074 -329.80853 -329.80853 0.0036641331 0.0047610042 0.00091332492 0.0053180703 -329.80853 0 Loop time of 0.541311 on 1 procs for 684 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.803006101 -329.808526236 -329.808526236 Force two-norm initial, final = 1.16478 9.48854e-06 Force max component initial, final = 1.12657 6.6046e-06 Final line search alpha, max atom move = 1 6.6046e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44079 | 0.44079 | 0.44079 | 0.0 | 81.43 Neigh | 0.033458 | 0.033458 | 0.033458 | 0.0 | 6.18 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 3.23 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.12 Other | | 0.04879 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988074 -329.87988 -329.87988 -352.08925 9.9200452 -30.510804 -1035.677 -329.87988 0 988100 -329.88683 -329.88683 -32.670545 -6.4291314 -106.56853 14.986024 -329.88683 0 988200 -329.8873 -329.8873 -3.4268373 7.4545647 -12.984492 -4.7505848 -329.8873 0 988300 -329.88731 -329.88731 -1.340456 0.99546782 -3.2355272 -1.7813087 -329.88731 0 988400 -329.88731 -329.88731 -0.25938948 -0.49275164 -0.35474455 0.069327746 -329.88731 0 988500 -329.88731 -329.88731 -0.5471641 -0.76095994 0.14090313 -1.0214355 -329.88731 0 988600 -329.88731 -329.88731 0.06522401 0.0498063 0.098385505 0.047480224 -329.88731 0 988700 -329.88731 -329.88731 0.15890185 0.044805531 0.20807609 0.22382392 -329.88731 0 988800 -329.88731 -329.88731 0.0037786693 0.012869191 -0.00053196981 -0.0010012135 -329.88731 0 988814 -329.88731 -329.88731 -0.0049298663 -0.0032354991 -0.010451307 -0.001102793 -329.88731 0 Loop time of 0.627374 on 1 procs for 740 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 = -329.879880288 -329.887314978 -329.887314978 Force two-norm initial, final = 1.32864 2.48752e-05 Force max component initial, final = 1.2857 1.29702e-05 Final line search alpha, max atom move = 1 1.29702e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51504 | 0.51504 | 0.51504 | 0.0 | 82.09 Neigh | 0.03691 | 0.03691 | 0.03691 | 0.0 | 5.88 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 3.09 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.05517 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988814 -329.9679 -329.9679 -396.11052 -23.860797 -29.115994 -1135.3548 -329.9679 0 988900 -329.97706 -329.97706 -1.0634685 -5.7771985 -11.921131 14.507924 -329.97706 0 989000 -329.97719 -329.97719 -0.37152966 -1.9100341 0.82282479 -0.02737968 -329.97719 0 989100 -329.97719 -329.97719 0.32164715 0.40503436 -0.50904365 1.0689508 -329.97719 0 989200 -329.97719 -329.97719 0.020445352 0.063923581 0.027084069 -0.029671594 -329.97719 0 989300 -329.97719 -329.97719 -3.3527462e-05 0.000310605 -0.00010472616 -0.00030646123 -329.97719 0 989400 -329.97719 -329.97719 -3.4563377e-06 4.7844407e-06 -2.1722139e-05 6.5686848e-06 -329.97719 0 989500 -329.97719 -329.97719 -3.6101344e-06 -4.1310647e-06 -3.7583443e-06 -2.9409941e-06 -329.97719 0 989600 -329.97719 -329.97719 -1.9112723e-08 1.3902735e-07 4.1256918e-10 -1.9677809e-07 -329.97719 0 989622 -329.97719 -329.97719 -9.421253e-09 5.840436e-08 3.7155824e-08 -1.2382394e-07 -329.97719 0 Loop time of 0.604174 on 1 procs for 808 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 = -329.967898654 -329.977191562 -329.977191562 Force two-norm initial, final = 1.45796 1.79549e-10 Force max component initial, final = 1.40896 1.5369e-10 Final line search alpha, max atom move = 1 1.5369e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49636 | 0.49636 | 0.49636 | 0.0 | 82.16 Neigh | 0.036086 | 0.036086 | 0.036086 | 0.0 | 5.97 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 3.08 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05229 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989622 -330.06586 -330.06586 -426.26933 -56.875271 -24.500188 -1197.4325 -330.06586 0 989700 -330.07659 -330.07659 -8.4943478 -5.1549784 0.69730848 -21.025374 -330.07659 0 989800 -330.07669 -330.07669 0.64514146 2.4432271 4.0988868 -4.6066895 -330.07669 0 989900 -330.0767 -330.0767 0.3423724 1.0914431 0.18649723 -0.25082312 -330.0767 0 990000 -330.0767 -330.0767 0.070672711 -0.40088409 0.0023082528 0.61059397 -330.0767 0 990100 -330.0767 -330.0767 0.0085803115 0.0060268435 0.0028398836 0.016874208 -330.0767 0 990200 -330.0767 -330.0767 -0.00048236867 0.0045300501 0.0005097653 -0.0064869214 -330.0767 0 990300 -330.0767 -330.0767 -0.00015883995 -0.00022346845 -0.00098165795 0.00072860655 -330.0767 0 990400 -330.0767 -330.0767 -2.8380988e-09 -7.4181432e-08 6.0943284e-08 4.7238512e-09 -330.0767 0 990405 -330.0767 -330.0767 7.7275065e-08 -3.506034e-08 1.7700624e-07 8.987929e-08 -330.0767 0 Loop time of 0.620276 on 1 procs for 783 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 = -330.065864311 -330.076696579 -330.076696579 Force two-norm initial, final = 1.54097 3.6416e-10 Force max component initial, final = 1.48546 2.19498e-10 Final line search alpha, max atom move = 1 2.19498e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50615 | 0.50615 | 0.50615 | 0.0 | 81.60 Neigh | 0.039615 | 0.039615 | 0.039615 | 0.0 | 6.39 Comm | 0.019191 | 0.019191 | 0.019191 | 0.0 | 3.09 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05445 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990405 -330.17031 -330.17031 -430.01996 -77.99468 -4.2543792 -1207.8108 -330.17031 0 990500 -330.18189 -330.18189 4.0893447 3.792334 -5.5754384 14.051139 -330.18189 0 990600 -330.18197 -330.18197 -0.13988009 -0.057232562 0.22778985 -0.59019757 -330.18197 0 990700 -330.18197 -330.18197 1.2588944 2.3607436 2.2289688 -0.81302933 -330.18197 0 990800 -330.18197 -330.18197 0.86411205 0.59223339 1.4412353 0.55886742 -330.18197 0 990900 -330.18197 -330.18197 0.10825727 0.14076343 0.16963103 0.014377363 -330.18197 0 991000 -330.18197 -330.18197 0.025587229 -0.018520048 0.034359951 0.060921783 -330.18197 0 991100 -330.18197 -330.18197 0.0027536937 0.0079937977 0.0066676975 -0.0064004141 -330.18197 0 991106 -330.18197 -330.18197 0.0023320362 0.0030603388 0.0033761443 0.00055962537 -330.18197 0 Loop time of 0.567647 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.170309845 -330.181972982 -330.181972982 Force two-norm initial, final = 1.55793 6.25821e-06 Force max component initial, final = 1.49776 4.185e-06 Final line search alpha, max atom move = 1 4.185e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45405 | 0.45405 | 0.45405 | 0.0 | 79.99 Neigh | 0.04484 | 0.04484 | 0.04484 | 0.0 | 7.90 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.04975 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991106 -330.27513 -330.27513 -406.15617 -94.723542 35.038618 -1158.7836 -330.27513 0 991200 -330.28668 -330.28668 -28.711708 -17.637468 -35.6615 -32.836155 -330.28668 0 991300 -330.28676 -330.28676 -1.3009813 -0.51797735 -4.0439374 0.65897093 -330.28676 0 991400 -330.28676 -330.28676 0.2270307 0.014722724 -0.56640112 1.2327705 -330.28676 0 991500 -330.28676 -330.28676 -0.18051197 -0.2668053 -0.20377827 -0.070952354 -330.28676 0 991600 -330.28676 -330.28676 -0.01971925 -0.01185378 -0.0031498534 -0.044154115 -330.28676 0 991700 -330.28676 -330.28676 -0.003349701 -0.0085955169 0.0072528498 -0.008706436 -330.28676 0 991800 -330.28676 -330.28676 -0.00046569583 1.3716018e-05 -0.0014676019 5.6798415e-05 -330.28676 0 991900 -330.28676 -330.28676 1.9614848e-06 1.8111788e-06 2.0139832e-06 2.0592924e-06 -330.28676 0 991986 -330.28676 -330.28676 -5.0857176e-09 -4.5107506e-09 -5.6774871e-09 -5.068915e-09 -330.28676 0 Loop time of 0.673531 on 1 procs for 880 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 = -330.27512996 -330.28675867 -330.28675867 Force two-norm initial, final = 1.49973 1.30543e-11 Force max component initial, final = 1.43644 7.03507e-12 Final line search alpha, max atom move = 1 7.03507e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5564 | 0.5564 | 0.5564 | 0.0 | 82.61 Neigh | 0.035489 | 0.035489 | 0.035489 | 0.0 | 5.27 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 3.05 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.11 Other | | 0.06024 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991986 -330.37267 -330.37267 -370.65223 -132.40552 72.542607 -1052.0938 -330.37267 0 992000 -330.38191 -330.38191 30.080409 8.7244984 45.726475 35.790253 -330.38191 0 992100 -330.38308 -330.38308 1.6825518 1.2458575 2.0380228 1.7637751 -330.38308 0 992200 -330.3831 -330.3831 0.44647027 0.16373908 0.40844677 0.76722497 -330.3831 0 992300 -330.3831 -330.3831 1.201671 2.695454 -0.21693018 1.1264891 -330.3831 0 992400 -330.3831 -330.3831 -0.61317753 -0.72886088 -0.078983802 -1.0316879 -330.3831 0 992500 -330.3831 -330.3831 -0.27622604 -0.33599541 -0.42580928 -0.066873432 -330.3831 0 992600 -330.3831 -330.3831 -0.013400131 0.0032619498 0.003019391 -0.046481733 -330.3831 0 992700 -330.3831 -330.3831 -0.0026687661 -0.0017710984 -0.010179074 0.0039438741 -330.3831 0 992800 -330.3831 -330.3831 0.0015299689 0.0021855687 -0.0023457056 0.0047500437 -330.3831 0 992900 -330.3831 -330.3831 0.00097432194 0.00096964564 0.0013831524 0.00057016781 -330.3831 0 993000 -330.3831 -330.3831 1.7096598e-05 1.4288431e-05 3.6347023e-05 6.5433886e-07 -330.3831 0 993092 -330.3831 -330.3831 5.5319494e-07 6.4797962e-07 5.0158185e-07 5.1002335e-07 -330.3831 0 Loop time of 0.858797 on 1 procs for 1106 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372665145 -330.383103048 -330.383103048 Force two-norm initial, final = 1.37158 2.18443e-09 Force max component initial, final = 1.30376 8.02605e-10 Final line search alpha, max atom move = 1 8.02605e-10 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7215 | 0.7215 | 0.7215 | 0.0 | 84.01 Neigh | 0.031318 | 0.031318 | 0.031318 | 0.0 | 3.65 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 3.00 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.12 Other | | 0.07901 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993092 -330.45461 -330.45461 -306.25452 -173.62193 112.78849 -857.93012 -330.45461 0 993100 -330.46049 -330.46049 -11.8611 -69.460554 -10.835416 44.71267 -330.46049 0 993200 -330.4624 -330.4624 7.629309 -5.0420932 13.459872 14.470148 -330.4624 0 993300 -330.46244 -330.46244 2.2859303 6.1884256 1.0718997 -0.40253428 -330.46244 0 993400 -330.46244 -330.46244 0.36394198 0.052457369 0.29241371 0.74695488 -330.46244 0 993500 -330.46244 -330.46244 0.034702298 0.072465372 0.074518582 -0.042877061 -330.46244 0 993600 -330.46244 -330.46244 0.017181368 -0.0020433077 0.010933616 0.042653795 -330.46244 0 993700 -330.46244 -330.46244 0.034992233 0.02290647 0.023022854 0.059047374 -330.46244 0 993800 -330.46244 -330.46244 0.0036438554 0.0033997868 0.0034411762 0.0040906031 -330.46244 0 993900 -330.46244 -330.46244 -3.1541728e-06 -4.7565173e-06 1.3597057e-05 -1.8303058e-05 -330.46244 0 994000 -330.46244 -330.46244 -1.3796202e-06 -1.2008133e-06 -3.1639403e-08 -2.906408e-06 -330.46244 0 994065 -330.46244 -330.46244 2.0106994e-08 2.6675865e-08 1.7185903e-08 1.6459213e-08 -330.46244 0 Loop time of 0.767934 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454611248 -330.462441339 -330.462441339 Force two-norm initial, final = 1.13908 4.80646e-11 Force max component initial, final = 1.06284 3.30366e-11 Final line search alpha, max atom move = 1 3.30366e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63775 | 0.63775 | 0.63775 | 0.0 | 83.05 Neigh | 0.035399 | 0.035399 | 0.035399 | 0.0 | 4.61 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 3.07 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.03 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.12 Other | | 0.07002 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 994065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994065 -330.51348 -330.51348 -196.01238 -189.73095 154.9541 -553.2603 -330.51348 0 994100 -330.5171 -330.5171 2.9976503 -6.881258 8.6126526 7.2615564 -330.5171 0 994200 -330.51738 -330.51738 -0.44564593 0.55336772 -1.4187707 -0.47153483 -330.51738 0 994300 -330.51739 -330.51739 0.89543746 -0.095108557 0.42436524 2.3570557 -330.51739 0 994400 -330.51739 -330.51739 0.87486512 0.7591241 2.0327448 -0.16727356 -330.51739 0 994500 -330.51739 -330.51739 -0.23054168 -0.51883596 -0.2667349 0.093945812 -330.51739 0 994600 -330.51739 -330.51739 -0.10812413 -0.23803638 -0.076020088 -0.010315913 -330.51739 0 994700 -330.51739 -330.51739 -0.00095132161 -0.0020964187 -0.0014446128 0.00068706668 -330.51739 0 994800 -330.51739 -330.51739 -5.0145705e-07 -4.1439211e-05 -2.1638411e-05 6.1573251e-05 -330.51739 0 994900 -330.51739 -330.51739 1.2151354e-07 1.0135599e-07 2.1745821e-07 4.5726417e-08 -330.51739 0 994939 -330.51739 -330.51739 -1.4972416e-08 -4.512459e-08 -2.1799536e-08 2.2006878e-08 -330.51739 0 Loop time of 0.715865 on 1 procs for 874 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 = -330.513483533 -330.517393844 -330.517393844 Force two-norm initial, final = 0.779307 6.97237e-11 Force max component initial, final = 0.685232 5.58821e-11 Final line search alpha, max atom move = 1 5.58821e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5847 | 0.5847 | 0.5847 | 0.0 | 81.68 Neigh | 0.042274 | 0.042274 | 0.042274 | 0.0 | 5.91 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 3.25 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.11 Other | | 0.06474 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994939 -330.54502 -330.54502 -74.733901 -186.50204 188.39121 -226.09088 -330.54502 0 995000 -330.54581 -330.54581 9.0226285 -4.4182841 10.525795 20.960375 -330.54581 0 995100 -330.54583 -330.54583 -0.93098255 0.94905679 -0.79780586 -2.9441986 -330.54583 0 995200 -330.54583 -330.54583 0.52951116 0.76943667 0.21601781 0.60307901 -330.54583 0 995300 -330.54583 -330.54583 0.001880215 0.0064801733 0.015895604 -0.016735133 -330.54583 0 995400 -330.54583 -330.54583 0.0016344646 0.002274122 0.0012963254 0.0013329464 -330.54583 0 995490 -330.54583 -330.54583 4.5177787e-05 5.9407581e-05 2.9314221e-05 4.6811559e-05 -330.54583 0 Loop time of 0.478765 on 1 procs for 551 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 = -330.545016409 -330.545828257 -330.545828257 Force two-norm initial, final = 0.441502 1.08096e-07 Force max component initial, final = 0.279972 7.35741e-08 Final line search alpha, max atom move = 1 7.35741e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3947 | 0.3947 | 0.3947 | 0.0 | 82.44 Neigh | 0.029667 | 0.029667 | 0.029667 | 0.0 | 6.20 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 2.81 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.11 Other | | 0.04027 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995490 -330.55081 -330.55081 -8.6739991 -206.66083 210.94754 -30.308706 -330.55081 0 995500 -330.55091 -330.55091 2.1871831 -12.256029 7.1106246 11.706954 -330.55091 0 995600 -330.55092 -330.55092 0.11518774 2.0606548 0.83542759 -2.5505191 -330.55092 0 995700 -330.55092 -330.55092 0.036981035 -0.32791116 0.18586527 0.25298899 -330.55092 0 995800 -330.55092 -330.55092 0.016246342 0.024797605 0.01373147 0.010209952 -330.55092 0 995900 -330.55092 -330.55092 0.00082789551 0.00066608731 0.0027223175 -0.00090471831 -330.55092 0 996000 -330.55092 -330.55092 3.8631081e-07 -1.2829762e-06 9.6757033e-07 1.4743383e-06 -330.55092 0 996047 -330.55092 -330.55092 -5.2085818e-10 4.4054664e-09 1.9796783e-09 -7.9477192e-09 -330.55092 0 Loop time of 0.400425 on 1 procs for 557 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 = -330.550813545 -330.550920503 -330.550920503 Force two-norm initial, final = 0.368099 3.60801e-11 Force max component initial, final = 0.2612 9.84124e-12 Final line search alpha, max atom move = 1 9.84124e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34767 | 0.34767 | 0.34767 | 0.0 | 86.83 Neigh | 0.0037224 | 0.0037224 | 0.0037224 | 0.0 | 0.93 Comm | 0.011449 | 0.011449 | 0.011449 | 0.0 | 2.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.12 Other | | 0.03698 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 996047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996047 -330.53665 -330.53665 31.966522 -228.51231 222.01905 102.39282 -330.53665 0 996100 -330.53689 -330.53689 3.6016706 3.091057 3.1335934 4.5803614 -330.53689 0 996200 -330.53689 -330.53689 -0.095510261 -0.11585893 -0.12457644 -0.046095411 -330.53689 0 996300 -330.53689 -330.53689 -0.0058614461 -0.0075730907 -0.0029655554 -0.0070456923 -330.53689 0 996400 -330.53689 -330.53689 -0.0017737713 -0.10147585 0.11176267 -0.015608141 -330.53689 0 996500 -330.53689 -330.53689 -0.00053082826 -0.00064751438 -0.00039457222 -0.00055039819 -330.53689 0 996600 -330.53689 -330.53689 -3.51966e-08 9.2823676e-08 -2.2187667e-07 2.3463191e-08 -330.53689 0 996700 -330.53689 -330.53689 -5.3969796e-08 -3.2443935e-08 -6.5742012e-08 -6.3723442e-08 -330.53689 0 996773 -330.53689 -330.53689 5.7497668e-09 3.6235255e-09 4.5458453e-09 9.0799296e-09 -330.53689 0 Loop time of 0.709287 on 1 procs for 726 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 = -330.536653994 -330.536888475 -330.536888475 Force two-norm initial, final = 0.416648 1.88489e-11 Force max component initial, final = 0.282947 1.12423e-11 Final line search alpha, max atom move = 1 1.12423e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59258 | 0.59258 | 0.59258 | 0.0 | 83.55 Neigh | 0.0091321 | 0.0091321 | 0.0091321 | 0.0 | 1.29 Comm | 0.042313 | 0.042313 | 0.042313 | 0.0 | 5.97 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06441 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 996773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996773 -330.50839 -330.50839 75.889679 -231.16407 229.15503 229.67807 -330.50839 0 996800 -330.50904 -330.50904 -1.2772592 -0.8059988 -4.7780984 1.7523196 -330.50904 0 996900 -330.50908 -330.50908 -0.15324622 -0.4094254 0.10349672 -0.15380998 -330.50908 0 997000 -330.50908 -330.50908 -0.32812208 -0.3089897 -0.73672369 0.061347154 -330.50908 0 997100 -330.50908 -330.50908 0.046917126 0.21811491 0.14830315 -0.22566669 -330.50908 0 997200 -330.50908 -330.50908 -0.024579752 -0.018156734 -0.031584155 -0.023998367 -330.50908 0 997300 -330.50908 -330.50908 -2.5498561e-07 -9.3446195e-06 4.2383057e-06 4.3413569e-06 -330.50908 0 997400 -330.50908 -330.50908 2.4320129e-07 1.4454981e-07 5.8229909e-08 5.2682415e-07 -330.50908 0 997409 -330.50908 -330.50908 1.2372609e-08 1.8728975e-08 -1.1585196e-08 2.9974049e-08 -330.50908 0 Loop time of 0.501393 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.50839132 -330.509078125 -330.509078125 Force two-norm initial, final = 0.501839 8.44114e-11 Force max component initial, final = 0.286238 3.71111e-11 Final line search alpha, max atom move = 1 3.71111e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41952 | 0.41952 | 0.41952 | 0.0 | 83.67 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 3.95 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.04614 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 997409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997409 -330.4722 -330.4722 106.14699 -215.79807 222.47192 311.76713 -330.4722 0 997500 -330.47325 -330.47325 0.0816569 0.34538025 1.3246917 -1.4251013 -330.47325 0 997600 -330.47326 -330.47326 0.21281599 0.18959979 0.16774622 0.28110197 -330.47326 0 997700 -330.47326 -330.47326 0.21178576 0.12293129 0.35015632 0.16226966 -330.47326 0 997800 -330.47326 -330.47326 0.039119037 -0.035708065 0.14223118 0.010834 -330.47326 0 997900 -330.47326 -330.47326 -0.02427231 -0.02278483 -0.017378973 -0.032653126 -330.47326 0 998000 -330.47326 -330.47326 -0.027621826 -0.009894594 -0.045522396 -0.027448487 -330.47326 0 998100 -330.47326 -330.47326 -0.0096639833 -0.011323464 -0.0092284077 -0.0084400777 -330.47326 0 998200 -330.47326 -330.47326 -9.036437e-06 6.4965829e-06 5.1926546e-05 -8.5532439e-05 -330.47326 0 998201 -330.47326 -330.47326 2.6204385e-05 2.1984223e-05 4.7087286e-06 5.1920204e-05 -330.47326 0 Loop time of 0.702653 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.472197303 -330.473256101 -330.473256101 Force two-norm initial, final = 0.558064 1.05279e-07 Force max component initial, final = 0.386065 6.42844e-08 Final line search alpha, max atom move = 1 6.42844e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58551 | 0.58551 | 0.58551 | 0.0 | 83.33 Neigh | 0.027242 | 0.027242 | 0.027242 | 0.0 | 3.88 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 3.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.12 Other | | 0.06736 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 998201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998201 -330.43381 -330.43381 114.77745 -181.7492 196.82959 329.25196 -330.43381 0 998300 -330.43491 -330.43491 5.0780759 8.7899407 -12.569208 19.013495 -330.43491 0 998400 -330.43491 -330.43491 1.5120602 0.69239713 -0.62008766 4.4638712 -330.43491 0 998500 -330.43491 -330.43491 -0.15851627 0.093992715 -0.71368488 0.14414335 -330.43491 0 998600 -330.43491 -330.43491 0.096394214 -0.52488974 0.31808065 0.49599173 -330.43491 0 998700 -330.43491 -330.43491 0.026461066 0.084073771 -0.007711538 0.0030209653 -330.43491 0 998800 -330.43491 -330.43491 0.020709227 -0.07234919 0.01564326 0.11883361 -330.43491 0 998900 -330.43491 -330.43491 -0.017461555 -0.023201363 -0.020175585 -0.009007717 -330.43491 0 999000 -330.43491 -330.43491 -0.0057068701 -0.0058372906 -0.0064926302 -0.0047906896 -330.43491 0 999051 -330.43491 -330.43491 9.211846e-05 3.270102e-05 -1.7233858e-06 0.00024537775 -330.43491 0 Loop time of 0.76145 on 1 procs for 850 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 = -330.433808144 -330.434913127 -330.434913127 Force two-norm initial, final = 0.541308 3.57833e-07 Force max component initial, final = 0.407743 3.03835e-07 Final line search alpha, max atom move = 1 3.03835e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63236 | 0.63236 | 0.63236 | 0.0 | 83.05 Neigh | 0.030685 | 0.030685 | 0.030685 | 0.0 | 4.03 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 3.97 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.11 Other | | 0.06722 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999051 -330.39797 -330.39797 111.03462 -122.17258 158.93118 296.34527 -330.39797 0 999100 -330.39884 -330.39884 26.617921 -9.2774428 50.743926 38.387281 -330.39884 0 999200 -330.39886 -330.39886 1.284152 0.28798235 1.2905087 2.273965 -330.39886 0 999300 -330.39886 -330.39886 -0.29124627 -0.45616527 -0.22590557 -0.19166798 -330.39886 0 999400 -330.39886 -330.39886 -0.28737344 -0.42005701 -0.25165148 -0.19041182 -330.39886 0 999500 -330.39886 -330.39886 -0.12049826 0.17444982 -0.3142489 -0.2216957 -330.39886 0 999600 -330.39886 -330.39886 0.0041107933 0.070851548 -0.0082295569 -0.050289611 -330.39886 0 999700 -330.39886 -330.39886 0.028402138 0.045572376 0.040407227 -0.00077318868 -330.39886 0 999800 -330.39886 -330.39886 0.00023247113 -2.8212397e-05 0.00066495241 6.0673369e-05 -330.39886 0 999900 -330.39886 -330.39886 8.0762406e-05 0.00015703377 -1.2601806e-05 9.7855255e-05 -330.39886 0 1000000 -330.39886 -330.39886 2.1844119e-06 2.7052063e-06 -1.752789e-06 5.6008183e-06 -330.39886 0 1000100 -330.39886 -330.39886 7.4158441e-08 -5.6868769e-08 1.5467831e-07 1.2466578e-07 -330.39886 0 1000125 -330.39886 -330.39886 -1.0433406e-08 -4.6051758e-08 -1.0972821e-08 2.5724361e-08 -330.39886 0 Loop time of 0.880281 on 1 procs for 1074 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 = -330.397970598 -330.398861778 -330.398861778 Force two-norm initial, final = 0.458397 6.84069e-11 Force max component initial, final = 0.367019 5.70487e-11 Final line search alpha, max atom move = 1 5.70487e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75531 | 0.75531 | 0.75531 | 0.0 | 85.80 Neigh | 0.013163 | 0.013163 | 0.013163 | 0.0 | 1.50 Comm | 0.025822 | 0.025822 | 0.025822 | 0.0 | 2.93 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.12 Other | | 0.08474 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1000125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000125 -330.36864 -330.36864 101.46497 -41.785421 115.54778 230.63254 -330.36864 0 1000200 -330.36919 -330.36919 -0.63723303 5.8576275 -10.422081 2.6527539 -330.36919 0 1000300 -330.3692 -330.3692 -0.37830825 -0.42048774 -0.46481842 -0.24961858 -330.3692 0 1000400 -330.3692 -330.3692 -0.0084270291 -0.020857657 0.026551284 -0.030974714 -330.3692 0 1000500 -330.3692 -330.3692 0.10323036 0.11354187 0.10876717 0.087382034 -330.3692 0 1000600 -330.3692 -330.3692 -0.0002491128 -0.00031614665 -0.0015947786 0.0011635868 -330.3692 0 1000700 -330.3692 -330.3692 2.2901706e-06 8.2063746e-07 -4.1236555e-05 4.7286429e-05 -330.3692 0 1000739 -330.3692 -330.3692 9.6572053e-06 6.7795188e-06 1.1177905e-05 1.1014192e-05 -330.3692 0 Loop time of 0.548627 on 1 procs for 614 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 = -330.368642811 -330.369200452 -330.369200452 Force two-norm initial, final = 0.337006 2.15882e-08 Force max component initial, final = 0.285659 1.38456e-08 Final line search alpha, max atom move = 1 1.38456e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46526 | 0.46526 | 0.46526 | 0.0 | 84.80 Neigh | 0.017288 | 0.017288 | 0.017288 | 0.0 | 3.15 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 2.85 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.04972 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000739 -330.3488 -330.3488 73.996417 15.551861 67.645329 138.79206 -330.3488 0 1000800 -330.34903 -330.34903 0.30329175 -3.2323069 2.2294219 1.9127602 -330.34903 0 1000900 -330.34903 -330.34903 0.17350491 0.26756634 0.12468228 0.1282661 -330.34903 0 1001000 -330.34903 -330.34903 -0.048119376 0.36657841 -0.48747819 -0.023458348 -330.34903 0 1001100 -330.34903 -330.34903 -0.024302202 -0.0021887694 -0.05914891 -0.011568925 -330.34903 0 1001200 -330.34903 -330.34903 0.0018440257 0.0017128068 0.00033955443 0.0034797159 -330.34903 0 1001300 -330.34903 -330.34903 -1.0061564e-05 -3.7801665e-06 -7.6894701e-06 -1.8715055e-05 -330.34903 0 1001400 -330.34903 -330.34903 3.4956146e-07 1.7072677e-07 3.9765002e-07 4.8030761e-07 -330.34903 0 1001442 -330.34903 -330.34903 -2.0631406e-07 -2.1937138e-07 -2.6726473e-07 -1.3230607e-07 -330.34903 0 Loop time of 0.596055 on 1 procs for 703 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 = -330.348803087 -330.349030318 -330.349030318 Force two-norm initial, final = 0.201694 4.59948e-10 Force max component initial, final = 0.17192 3.3108e-10 Final line search alpha, max atom move = 1 3.3108e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50533 | 0.50533 | 0.50533 | 0.0 | 84.78 Neigh | 0.020497 | 0.020497 | 0.020497 | 0.0 | 3.44 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.12 Other | | 0.05297 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1001442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001442 -330.33995 -330.33995 15.804655 10.834541 13.62416 22.955264 -330.33995 0 1001500 -330.33998 -330.33998 2.8985328 1.0855627 2.395876 5.2141597 -330.33998 0 1001600 -330.33998 -330.33998 0.19441434 0.50364377 0.49656271 -0.41696347 -330.33998 0 1001700 -330.33998 -330.33998 -0.24327808 -0.37182735 0.4180809 -0.77608778 -330.33998 0 1001800 -330.33998 -330.33998 -0.0023168198 -0.26282971 0.083735543 0.17214371 -330.33998 0 1001900 -330.33998 -330.33998 0.029269509 0.064135322 0.0276608 -0.0039875951 -330.33998 0 1001965 -330.33998 -330.33998 -0.014424693 -0.014363922 -0.034111434 0.0052012765 -330.33998 0 Loop time of 0.413531 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339954004 -330.339981839 -330.339981839 Force two-norm initial, final = 0.0420191 5.57502e-05 Force max component initial, final = 0.0284363 4.22569e-05 Final line search alpha, max atom move = 1 4.22569e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35695 | 0.35695 | 0.35695 | 0.0 | 86.32 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.86 Comm | 0.01213 | 0.01213 | 0.01213 | 0.0 | 2.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.13 Other | | 0.04028 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1001965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001965 -330.34242 -330.34242 -56.576625 -27.398786 -42.059745 -100.27135 -330.34242 0 1002000 -330.34248 -330.34248 2.1053228 2.1412805 2.4421934 1.7324945 -330.34248 0 1002100 -330.34249 -330.34249 0.47378126 1.0516693 -0.33147793 0.70115238 -330.34249 0 1002200 -330.34249 -330.34249 0.60118082 0.97711269 0.014320206 0.81210957 -330.34249 0 1002300 -330.34249 -330.34249 0.37675308 0.58583287 0.033921365 0.510505 -330.34249 0 1002400 -330.34249 -330.34249 0.13272451 0.083538651 0.2063765 0.10825839 -330.34249 0 1002500 -330.34249 -330.34249 -0.76411964 -0.53666219 -0.91485078 -0.84084594 -330.34249 0 1002600 -330.34249 -330.34249 -0.0029030286 -0.009134577 -0.015457613 0.015883104 -330.34249 0 1002700 -330.34249 -330.34249 8.9794117e-08 -1.534633e-05 -1.679199e-05 3.2407702e-05 -330.34249 0 1002800 -330.34249 -330.34249 5.0314364e-08 7.5745966e-08 7.2573985e-08 2.6231417e-09 -330.34249 0 1002860 -330.34249 -330.34249 -5.2718437e-09 -4.4269166e-09 -4.559414e-09 -6.8292005e-09 -330.34249 0 Loop time of 0.722574 on 1 procs for 895 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342417302 -330.342488909 -330.342488909 Force two-norm initial, final = 0.141968 1.27897e-11 Force max component initial, final = 0.124215 8.4599e-12 Final line search alpha, max atom move = 1 8.4599e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62134 | 0.62134 | 0.62134 | 0.0 | 85.99 Neigh | 0.0079358 | 0.0079358 | 0.0079358 | 0.0 | 1.10 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 2.95 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.13 Other | | 0.07086 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1002860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002860 -330.3559 -330.3559 -112.88043 -32.823643 -93.711499 -212.10615 -330.3559 0 1002900 -330.35623 -330.35623 -6.2699004 -15.482201 7.0212899 -10.34879 -330.35623 0 1003000 -330.35625 -330.35625 1.847115 1.3654253 4.6316738 -0.455754 -330.35625 0 1003100 -330.35625 -330.35625 0.14082537 0.10177871 0.37019598 -0.049498566 -330.35625 0 1003200 -330.35625 -330.35625 0.096768577 0.064523655 0.02176398 0.2040181 -330.35625 0 1003300 -330.35625 -330.35625 0.0027989585 0.0028157587 -0.0053557446 0.010936861 -330.35625 0 1003380 -330.35625 -330.35625 2.5131201e-05 0.00011223707 -4.3796321e-05 6.9528556e-06 -330.35625 0 Loop time of 0.426023 on 1 procs for 520 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 = -330.355896491 -330.356246929 -330.356246929 Force two-norm initial, final = 0.297821 1.64728e-07 Force max component initial, final = 0.262741 1.39016e-07 Final line search alpha, max atom move = 1 1.39016e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36106 | 0.36106 | 0.36106 | 0.0 | 84.75 Neigh | 0.010494 | 0.010494 | 0.010494 | 0.0 | 2.46 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.01 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.12 Other | | 0.04104 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003380 -330.37908 -330.37908 -138.86274 20.246525 -137.29566 -299.53909 -330.37908 0 1003400 -330.37974 -330.37974 8.7573732 11.299761 9.6926158 5.2797433 -330.37974 0 1003500 -330.37982 -330.37982 -0.086156804 -0.046341886 -0.036694777 -0.17543375 -330.37982 0 1003600 -330.37983 -330.37983 0.43498767 0.74515295 -0.027283383 0.58709344 -330.37983 0 1003700 -330.37983 -330.37983 0.038738662 0.057012117 -0.004222514 0.063426384 -330.37983 0 1003800 -330.37983 -330.37983 -0.011465053 -0.0067933844 -0.015975563 -0.011626212 -330.37983 0 1003865 -330.37983 -330.37983 0.0060750674 0.013373671 0.0023099567 0.0025415748 -330.37983 0 Loop time of 0.405037 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379077118 -330.379825529 -330.379825529 Force two-norm initial, final = 0.420256 2.85543e-05 Force max component initial, final = 0.371008 1.65613e-05 Final line search alpha, max atom move = 1 1.65613e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33899 | 0.33899 | 0.33899 | 0.0 | 83.69 Neigh | 0.013501 | 0.013501 | 0.013501 | 0.0 | 3.33 Comm | 0.012397 | 0.012397 | 0.012397 | 0.0 | 3.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.14 Other | | 0.03949 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003865 -330.40934 -330.40934 -150.95154 92.543357 -176.97471 -368.42327 -330.40934 0 1003900 -330.41047 -330.41047 -7.4331647 35.354944 -16.599664 -41.054773 -330.41047 0 1004000 -330.41052 -330.41052 0.54098565 -0.066862722 0.61829847 1.0715212 -330.41052 0 1004100 -330.41052 -330.41052 0.29090047 0.0063206297 0.85714268 0.0092380977 -330.41052 0 1004200 -330.41052 -330.41052 0.54771206 1.3120498 0.23594411 0.095142293 -330.41052 0 1004300 -330.41052 -330.41052 0.013176545 -0.26586494 0.27726706 0.02812751 -330.41052 0 1004400 -330.41052 -330.41052 -0.001697074 -0.0019650403 -0.0014735298 -0.001652652 -330.41052 0 1004500 -330.41052 -330.41052 -3.9538677e-05 4.7509886e-05 -6.4721566e-05 -0.00010140435 -330.41052 0 1004566 -330.41052 -330.41052 -1.2410134e-06 7.8866712e-07 6.5611456e-06 -1.1072853e-05 -330.41052 0 Loop time of 0.612175 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409344276 -330.410517072 -330.410517072 Force two-norm initial, final = 0.532335 1.65847e-08 Force max component initial, final = 0.456271 1.37146e-08 Final line search alpha, max atom move = 1 1.37146e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50852 | 0.50852 | 0.50852 | 0.0 | 83.07 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 3.91 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.13 Other | | 0.05978 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004566 -330.44329 -330.44329 -160.58991 144.61837 -213.34793 -413.04018 -330.44329 0 1004600 -330.44469 -330.44469 -17.230663 1.2821869 -60.777389 7.8032139 -330.44469 0 1004700 -330.44479 -330.44479 -2.3938289 -3.8671697 -0.26043452 -3.0538826 -330.44479 0 1004800 -330.44479 -330.44479 0.18885076 -0.12354816 0.23187747 0.45822296 -330.44479 0 1004900 -330.44479 -330.44479 0.13310294 -0.035442959 0.68635235 -0.25160057 -330.44479 0 1005000 -330.44479 -330.44479 -0.0073842265 -0.03569259 -0.017977662 0.031517573 -330.44479 0 1005100 -330.44479 -330.44479 0.019653554 0.014807084 0.020949884 0.023203694 -330.44479 0 1005171 -330.44479 -330.44479 -0.00018024667 -0.00057235123 -0.00067604961 0.00070766082 -330.44479 0 Loop time of 0.503028 on 1 procs for 605 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 = -330.443291748 -330.444794421 -330.444794421 Force two-norm initial, final = 0.616763 2.20672e-06 Force max component initial, final = 0.511459 8.76419e-07 Final line search alpha, max atom move = 1 8.76419e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41649 | 0.41649 | 0.41649 | 0.0 | 82.80 Neigh | 0.022675 | 0.022675 | 0.022675 | 0.0 | 4.51 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 3.12 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04745 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005171 -330.47676 -330.47676 -157.27269 178.34441 -240.98295 -409.17952 -330.47676 0 1005200 -330.47818 -330.47818 5.5905939 18.300464 -12.449543 10.920861 -330.47818 0 1005300 -330.47832 -330.47832 5.8007708 7.2001658 9.6850289 0.51711782 -330.47832 0 1005400 -330.47832 -330.47832 -0.62545739 -0.56696155 -0.43955569 -0.86985493 -330.47832 0 1005500 -330.47832 -330.47832 -0.21363981 -0.23937392 -0.021269898 -0.38027562 -330.47832 0 1005600 -330.47832 -330.47832 0.36148818 0.24652935 0.46455777 0.37337743 -330.47832 0 1005700 -330.47832 -330.47832 0.0067026255 -0.042104909 -0.0071172244 0.06933001 -330.47832 0 1005800 -330.47832 -330.47832 -0.022123887 -0.026368512 0.022615669 -0.062618818 -330.47832 0 1005900 -330.47832 -330.47832 2.9505895e-05 -7.1527204e-05 0.00015495936 5.0855288e-06 -330.47832 0 1006000 -330.47832 -330.47832 -1.6395025e-07 -2.0688635e-07 -4.0071012e-07 1.1574573e-07 -330.47832 0 1006100 -330.47832 -330.47832 -4.0020025e-10 -2.3156668e-09 2.0101768e-08 -1.8986702e-08 -330.47832 0 1006200 -330.47832 -330.47832 -1.0677507e-08 -9.4184174e-09 -1.0735003e-08 -1.18791e-08 -330.47832 0 1006207 -330.47832 -330.47832 1.8689126e-09 -3.5097122e-09 1.0354519e-09 8.0809982e-09 -330.47832 0 Loop time of 0.831767 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476763356 -330.478321877 -330.478321877 Force two-norm initial, final = 0.640736 1.89991e-11 Force max component initial, final = 0.506609 1.00069e-11 Final line search alpha, max atom move = 1 1.00069e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70314 | 0.70314 | 0.70314 | 0.0 | 84.54 Neigh | 0.021823 | 0.021823 | 0.021823 | 0.0 | 2.62 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 3.04 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.12 Other | | 0.08025 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006207 -330.50423 -330.50423 -124.99556 206.10615 -254.18688 -326.90595 -330.50423 0 1006300 -330.50532 -330.50532 -16.722647 -23.868628 -23.261413 -3.037899 -330.50532 0 1006400 -330.50533 -330.50533 -0.88395693 -0.06582462 -2.1723602 -0.41368594 -330.50533 0 1006500 -330.50533 -330.50533 2.2551822 2.4663199 -0.4071003 4.7063272 -330.50533 0 1006600 -330.50533 -330.50533 -0.27947737 -0.50490108 -0.20297395 -0.13055708 -330.50533 0 1006700 -330.50533 -330.50533 0.018057199 -0.0079345335 0.054578388 0.0075277429 -330.50533 0 1006800 -330.50533 -330.50533 -1.9107525e-05 -1.4364217e-05 -7.9728739e-06 -3.4985484e-05 -330.50533 0 1006900 -330.50533 -330.50533 -1.1659053e-07 -5.1479296e-06 -1.3571299e-06 6.1552879e-06 -330.50533 0 1007000 -330.50533 -330.50533 -5.1170865e-09 2.1910208e-08 -3.180494e-11 -3.7229662e-08 -330.50533 0 1007027 -330.50533 -330.50533 7.4487279e-09 1.4417475e-08 1.0850762e-08 -2.9220533e-09 -330.50533 0 Loop time of 0.649275 on 1 procs for 820 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 = -330.504226903 -330.50533077 -330.50533077 Force two-norm initial, final = 0.581541 2.62991e-11 Force max component initial, final = 0.404686 1.78392e-11 Final line search alpha, max atom move = 1 1.78392e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5469 | 0.5469 | 0.5469 | 0.0 | 84.23 Neigh | 0.019001 | 0.019001 | 0.019001 | 0.0 | 2.93 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 3.09 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.0624 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007027 -330.5185 -330.5185 -59.634754 229.04025 -250.97164 -156.97287 -330.5185 0 1007100 -330.51886 -330.51886 -17.283614 -10.952936 -20.902433 -19.995474 -330.51886 0 1007200 -330.51887 -330.51887 1.3712186 0.42895371 3.8147443 -0.13004224 -330.51887 0 1007300 -330.51888 -330.51888 -0.019460175 0.34582138 0.096089465 -0.50029137 -330.51888 0 1007400 -330.51888 -330.51888 -0.13076111 0.24144019 -0.22279289 -0.41093062 -330.51888 0 1007500 -330.51888 -330.51888 -0.024124422 -0.045831854 0.0057021299 -0.032243542 -330.51888 0 1007600 -330.51888 -330.51888 -0.00015903494 -0.00025441392 0.00034972286 -0.00057241376 -330.51888 0 1007700 -330.51888 -330.51888 -7.5162161e-05 -3.5223546e-05 -0.00020410828 1.3845343e-05 -330.51888 0 1007714 -330.51888 -330.51888 -1.4642156e-05 1.2380638e-05 -3.2791483e-05 -2.3515621e-05 -330.51888 0 Loop time of 0.571603 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518501782 -330.518875418 -330.518875418 Force two-norm initial, final = 0.466248 6.09945e-08 Force max component initial, final = 0.31065 4.05989e-08 Final line search alpha, max atom move = 1 4.05989e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47449 | 0.47449 | 0.47449 | 0.0 | 83.01 Neigh | 0.023631 | 0.023631 | 0.023631 | 0.0 | 4.13 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 3.13 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.12 Other | | 0.05477 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007714 -330.5125 -330.5125 26.760829 243.51187 -234.53807 71.308685 -330.5125 0 1007800 -330.51269 -330.51269 2.4632428 4.568881 5.0562053 -2.235358 -330.51269 0 1007900 -330.5127 -330.5127 1.867413 4.0542449 3.2391412 -1.691147 -330.5127 0 1008000 -330.5127 -330.5127 1.5484693 -0.44184725 3.4808562 1.606399 -330.5127 0 1008100 -330.5127 -330.5127 0.044415382 0.19507725 0.014120511 -0.075951614 -330.5127 0 1008200 -330.5127 -330.5127 0.0063340393 0.011829824 0.0090770682 -0.001904774 -330.5127 0 1008300 -330.5127 -330.5127 0.015534502 0.03587382 0.019021258 -0.0082915709 -330.5127 0 1008400 -330.5127 -330.5127 0.011024961 0.027354571 0.017505881 -0.011785569 -330.5127 0 1008500 -330.5127 -330.5127 -0.00085083456 -0.0033642265 0.0024331871 -0.0016214643 -330.5127 0 1008600 -330.5127 -330.5127 -0.00030977523 0.00033954373 -0.0021287784 0.00085990902 -330.5127 0 1008700 -330.5127 -330.5127 -8.5652733e-05 -9.0195731e-05 3.2640276e-05 -0.00019940274 -330.5127 0 1008800 -330.5127 -330.5127 2.2261541e-05 2.2715162e-05 2.2116146e-05 2.1953316e-05 -330.5127 0 1008848 -330.5127 -330.5127 -2.2604824e-08 -4.7101372e-08 -6.2811987e-09 -1.4431902e-08 -330.5127 0 Loop time of 0.949735 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.512501667 -330.512698646 -330.512698646 Force two-norm initial, final = 0.428846 6.42552e-11 Force max component initial, final = 0.301402 5.82816e-11 Final line search alpha, max atom move = 1 5.82816e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81572 | 0.81572 | 0.81572 | 0.0 | 85.89 Neigh | 0.0077035 | 0.0077035 | 0.0077035 | 0.0 | 0.81 Comm | 0.028305 | 0.028305 | 0.028305 | 0.0 | 2.98 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.13 Other | | 0.09651 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 18 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008848 -330.47986 -330.47986 196.82824 304.05166 -205.99794 492.431 -330.47986 0 1008900 -330.48194 -330.48194 -49.123466 -45.035742 -68.736963 -33.597692 -330.48194 0 1009000 -330.48205 -330.48205 -0.95470849 -0.80415615 -1.1422189 -0.91775038 -330.48205 0 1009100 -330.48205 -330.48205 1.9278375 3.5979835 0.59897494 1.586554 -330.48205 0 1009200 -330.48205 -330.48205 0.035960084 0.0053918721 0.23523144 -0.13274306 -330.48205 0 1009300 -330.48205 -330.48205 -0.21702901 -0.050491151 -0.25781787 -0.342778 -330.48205 0 1009400 -330.48205 -330.48205 -0.091647791 -0.1899992 -0.083225709 -0.0017184656 -330.48205 0 1009500 -330.48205 -330.48205 -0.1688357 -0.025468255 -0.35692108 -0.12411777 -330.48205 0 1009600 -330.48205 -330.48205 -0.17599744 -0.4534247 -0.052497476 -0.022070139 -330.48205 0 1009700 -330.48205 -330.48205 -0.039790292 -0.024456228 -0.040637738 -0.054276911 -330.48205 0 1009800 -330.48205 -330.48205 -0.018432789 -0.0078418463 -0.045298879 -0.0021576413 -330.48205 0 1009878 -330.48205 -330.48205 -0.019375846 -0.031011906 -0.020642436 -0.0064731968 -330.48205 0 Loop time of 0.856095 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 = -330.479861188 -330.482052619 -330.482052619 Force two-norm initial, final = 0.779916 4.91275e-05 Force max component initial, final = 0.609508 3.83829e-05 Final line search alpha, max atom move = 1 3.83829e-05 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71369 | 0.71369 | 0.71369 | 0.0 | 83.37 Neigh | 0.032112 | 0.032112 | 0.032112 | 0.0 | 3.75 Comm | 0.026439 | 0.026439 | 0.026439 | 0.0 | 3.09 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.13 Other | | 0.08254 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009878 -330.41717 -330.41717 403.19955 355.80599 -167.82094 1021.6136 -330.41717 0 1009900 -330.42436 -330.42436 -68.32524 -49.768219 -87.135272 -68.072229 -330.42436 0 1010000 -330.42484 -330.42484 1.0719832 0.81707009 0.39818698 2.0006924 -330.42484 0 1010100 -330.42485 -330.42485 0.12120376 -0.037158043 0.41534195 -0.014572643 -330.42485 0 1010200 -330.42485 -330.42485 0.12562735 0.27901642 0.11351865 -0.015653011 -330.42485 0 1010300 -330.42485 -330.42485 0.01608228 -0.033738764 0.093722529 -0.011736924 -330.42485 0 1010400 -330.42485 -330.42485 0.0079381169 0.01817574 -0.0041665627 0.0098051736 -330.42485 0 1010485 -330.42485 -330.42485 -0.0018700867 -0.0016715237 -0.0024447731 -0.0014939633 -330.42485 0 Loop time of 0.518598 on 1 procs for 607 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.417170688 -330.424848323 -330.424848323 Force two-norm initial, final = 1.40039 4.11189e-06 Force max component initial, final = 1.26469 3.02838e-06 Final line search alpha, max atom move = 1 3.02838e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 80.72 Neigh | 0.033739 | 0.033739 | 0.033739 | 0.0 | 6.51 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.22 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.11 Other | | 0.04886 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010485 -330.33375 -330.33375 500.17122 301.54284 -121.43971 1320.4105 -330.33375 0 1010500 -330.34421 -330.34421 -77.639242 -167.16508 -287.61653 221.86388 -330.34421 0 1010600 -330.34568 -330.34568 -2.3448841 -0.31749864 -0.55066867 -6.166485 -330.34568 0 1010700 -330.3457 -330.3457 1.277178 1.622751 1.0615148 1.1472681 -330.3457 0 1010800 -330.3457 -330.3457 0.68555556 1.040626 0.30778316 0.70825755 -330.3457 0 1010900 -330.3457 -330.3457 0.73915378 -0.23047597 1.9859737 0.46196362 -330.3457 0 1011000 -330.3457 -330.3457 0.16695726 0.24237204 0.35513222 -0.096632484 -330.3457 0 1011100 -330.3457 -330.3457 0.00085603867 -0.0002990517 0.0015858826 0.0012812851 -330.3457 0 1011200 -330.3457 -330.3457 0.0018742233 0.0033632242 0.0024720229 -0.00021257715 -330.3457 0 1011300 -330.3457 -330.3457 3.56502e-06 1.3375921e-05 -5.8119519e-06 3.1310905e-06 -330.3457 0 1011308 -330.3457 -330.3457 1.0515367e-07 -3.6445506e-08 1.0791105e-07 2.4399547e-07 -330.3457 0 Loop time of 0.681279 on 1 procs for 823 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 = -330.333750808 -330.34570264 -330.34570264 Force two-norm initial, final = 1.74501 1.33716e-09 Force max component initial, final = 1.63504 3.70828e-10 Final line search alpha, max atom move = 1 3.70828e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55778 | 0.55778 | 0.55778 | 0.0 | 81.87 Neigh | 0.036465 | 0.036465 | 0.036465 | 0.0 | 5.35 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 3.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.12 Other | | 0.06429 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011308 -330.2383 -330.2383 531.73409 213.78622 -76.650039 1458.0661 -330.2383 0 1011400 -330.25232 -330.25232 -1.6089561 -17.897345 7.1257257 5.9447516 -330.25232 0 1011500 -330.25237 -330.25237 0.97960687 -0.26837436 1.3282824 1.8789125 -330.25237 0 1011600 -330.25237 -330.25237 0.35828894 1.8067619 -0.6947135 -0.037181582 -330.25237 0 1011700 -330.25237 -330.25237 -0.015517553 -0.021164652 0.0039713149 -0.029359321 -330.25237 0 1011800 -330.25237 -330.25237 -0.039220622 -0.082286245 -0.094332386 0.058956764 -330.25237 0 1011868 -330.25237 -330.25237 -0.0094615996 -0.0096797655 -0.023330733 0.0046256995 -330.25237 0 Loop time of 0.495126 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.238297977 -330.252373393 -330.252373393 Force two-norm initial, final = 1.89689 3.54237e-05 Force max component initial, final = 1.80611 2.89144e-05 Final line search alpha, max atom move = 1 2.89144e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40049 | 0.40049 | 0.40049 | 0.0 | 80.89 Neigh | 0.031013 | 0.031013 | 0.031013 | 0.0 | 6.26 Comm | 0.01595 | 0.01595 | 0.01595 | 0.0 | 3.22 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.04697 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 79 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 : 1011868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011868 -330.13817 -330.13817 538.57869 141.22899 -34.031849 1508.5389 -330.13817 0 1011900 -330.15209 -330.15209 -1.6776709 -5.9123686 -1.7212187 2.6005745 -330.15209 0 1012000 -330.15267 -330.15267 -4.6803629 -9.6909868 1.3162993 -5.6664012 -330.15267 0 1012100 -330.15268 -330.15268 -0.51614865 -0.41700195 -0.22226823 -0.90917577 -330.15268 0 1012200 -330.15268 -330.15268 -0.28714173 -0.36868366 -0.67952656 0.18678502 -330.15268 0 1012300 -330.15268 -330.15268 0.00073034854 0.12298634 0.058816033 -0.17961133 -330.15268 0 1012400 -330.15268 -330.15268 0.007804261 8.8974082e-05 0.024438243 -0.0011144338 -330.15268 0 1012500 -330.15268 -330.15268 -5.5621551e-05 0.00029962359 0.00010838116 -0.00057486941 -330.15268 0 1012600 -330.15268 -330.15268 0.00014084147 0.0009062891 0.0012778048 -0.0017615695 -330.15268 0 1012700 -330.15268 -330.15268 -1.6284912e-07 -1.3369982e-07 1.9385983e-06 -2.2934459e-06 -330.15268 0 1012800 -330.15268 -330.15268 6.5765681e-09 9.2358885e-09 3.7569302e-09 6.7368856e-09 -330.15268 0 1012842 -330.15268 -330.15268 -1.9013391e-09 -2.1937026e-09 -2.5553538e-09 -9.5496105e-10 -330.15268 0 Loop time of 0.860033 on 1 procs for 974 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 = -330.138170191 -330.152678437 -330.152678437 Force two-norm initial, final = 1.94912 7.1233e-12 Force max component initial, final = 1.86931 3.16787e-12 Final line search alpha, max atom move = 1 3.16787e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71037 | 0.71037 | 0.71037 | 0.0 | 82.60 Neigh | 0.042677 | 0.042677 | 0.042677 | 0.0 | 4.96 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 3.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.11 Other | | 0.07929 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 101 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 : 1012842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012842 -330.0398 -330.0398 533.64265 96.772623 3.5593097 1500.596 -330.0398 0 1012900 -330.05332 -330.05332 -9.3818365 -11.97304 -8.7568469 -7.4156229 -330.05332 0 1013000 -330.05367 -330.05367 -0.34814809 -1.2683463 -0.29529744 0.51919944 -330.05367 0 1013100 -330.05368 -330.05368 -0.90571444 -1.6415329 -0.097699899 -0.97791055 -330.05368 0 1013200 -330.05368 -330.05368 -0.11058888 0.05129639 -0.36429262 -0.018770407 -330.05368 0 1013300 -330.05368 -330.05368 -0.42032219 -0.051976123 -0.31819966 -0.89079079 -330.05368 0 1013400 -330.05368 -330.05368 0.07600058 0.041583155 -0.055113557 0.24153214 -330.05368 0 1013500 -330.05368 -330.05368 0.47519479 0.35542322 0.70759147 0.36256968 -330.05368 0 1013600 -330.05368 -330.05368 0.12523717 0.13804124 0.11269232 0.12497795 -330.05368 0 1013700 -330.05368 -330.05368 -1.6544872e-05 -1.8963573e-05 -7.6530919e-05 4.5859875e-05 -330.05368 0 1013800 -330.05368 -330.05368 -3.6908537e-05 -6.70753e-06 -7.5372196e-06 -9.6480861e-05 -330.05368 0 1013900 -330.05368 -330.05368 6.0173958e-08 3.4853082e-08 3.2277824e-08 1.1339097e-07 -330.05368 0 1014000 -330.05368 -330.05368 1.6138377e-08 2.3260825e-08 1.8662065e-08 6.4922407e-09 -330.05368 0 1014092 -330.05368 -330.05368 -1.0263234e-08 -1.2658263e-09 -8.6972109e-09 -2.0826666e-08 -330.05368 0 Loop time of 1.0396 on 1 procs for 1250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.039796215 -330.053680697 -330.053680697 Force two-norm initial, final = 1.93327 2.857e-11 Force max component initial, final = 1.86017 2.58109e-11 Final line search alpha, max atom move = 1 2.58109e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86933 | 0.86933 | 0.86933 | 0.0 | 83.62 Neigh | 0.034854 | 0.034854 | 0.034854 | 0.0 | 3.35 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 3.10 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.12 Other | | 0.1017 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014092 -329.94832 -329.94832 512.6189 66.436863 30.722321 1440.6975 -329.94832 0 1014100 -329.95881 -329.95881 -367.98803 -418.11269 20.623422 -706.47483 -329.95881 0 1014200 -329.96064 -329.96064 -9.1015177 -18.592639 -5.1219118 -3.5900023 -329.96064 0 1014300 -329.96065 -329.96065 1.550931 3.0029319 1.5595577 0.090303521 -329.96065 0 1014400 -329.96065 -329.96065 0.32065083 0.17888525 0.59324137 0.18982588 -329.96065 0 1014500 -329.96065 -329.96065 -0.37106673 -0.53246607 0.15667655 -0.73741066 -329.96065 0 1014600 -329.96065 -329.96065 -0.16373872 0.25360094 -0.40927032 -0.3355468 -329.96065 0 1014700 -329.96065 -329.96065 -0.13673075 -0.34327272 0.075812277 -0.14273179 -329.96065 0 1014800 -329.96065 -329.96065 -0.077473256 -0.52342042 0.62982097 -0.33882032 -329.96065 0 1014900 -329.96065 -329.96065 0.067646808 0.056766312 0.097562933 0.048611178 -329.96065 0 1015000 -329.96065 -329.96065 -0.0040247731 0.0016907276 -0.0043046468 -0.0094604001 -329.96065 0 1015093 -329.96065 -329.96065 -3.1368869e-05 -6.8421887e-05 -8.286768e-06 -1.7397953e-05 -329.96065 0 Loop time of 0.844216 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.948318857 -329.960647966 -329.960647966 Force two-norm initial, final = 1.85329 1.97482e-07 Force max component initial, final = 1.78663 8.49015e-08 Final line search alpha, max atom move = 1 8.49015e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 82.97 Neigh | 0.03313 | 0.03313 | 0.03313 | 0.0 | 3.92 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 3.14 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.12 Other | | 0.08295 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015093 -329.86621 -329.86621 459.362 22.892235 35.672055 1319.5217 -329.86621 0 1015100 -329.87365 -329.87365 217.5304 74.777258 226.21912 351.59483 -329.87365 0 1015200 -329.87633 -329.87633 4.8984353 5.0298605 4.6118585 5.0535871 -329.87633 0 1015300 -329.87635 -329.87635 -0.20649332 -0.21957671 -0.29625103 -0.10365221 -329.87635 0 1015400 -329.87635 -329.87635 0.45455241 0.51487482 0.83988536 0.0088970364 -329.87635 0 1015500 -329.87635 -329.87635 -0.47078184 -0.21890291 -0.53025164 -0.66319097 -329.87635 0 1015600 -329.87635 -329.87635 -0.0074880945 -0.019787283 -0.017025505 0.014348504 -329.87635 0 1015700 -329.87635 -329.87635 0.010561236 0.0026720874 0.0092150442 0.019796577 -329.87635 0 1015800 -329.87635 -329.87635 -4.9048783e-06 -6.3701011e-06 -6.7593106e-06 -1.5852232e-06 -329.87635 0 1015900 -329.87635 -329.87635 1.0242276e-07 -3.2951869e-07 9.7041497e-07 -3.33628e-07 -329.87635 0 1015901 -329.87635 -329.87635 -4.0502493e-08 -2.7866633e-08 -4.1158702e-08 -5.2482142e-08 -329.87635 0 Loop time of 0.742443 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.866210871 -329.876346857 -329.876346857 Force two-norm initial, final = 1.69538 1.88277e-10 Force max component initial, final = 1.63701 6.50999e-11 Final line search alpha, max atom move = 1 6.50999e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60824 | 0.60824 | 0.60824 | 0.0 | 81.92 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 4.81 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 3.23 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.12 Other | | 0.07339 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015901 -329.88308 -329.88308 -35.141127 -13.293599 15.096535 -107.22632 -329.88308 0 1016000 -329.88315 -329.88315 -0.86479964 -0.94037106 -1.4042141 -0.24981378 -329.88315 0 1016100 -329.88315 -329.88315 -0.33055661 -0.67182223 -0.10914553 -0.21070209 -329.88315 0 1016200 -329.88315 -329.88315 -0.3918574 -0.20903437 -0.17878435 -0.78775348 -329.88315 0 1016300 -329.88315 -329.88315 -0.25061937 -0.25709774 -0.29102145 -0.20373891 -329.88315 0 1016400 -329.88315 -329.88315 -0.010020779 -0.036512133 -0.065686177 0.072135973 -329.88315 0 1016500 -329.88315 -329.88315 -0.020965441 -0.069323181 -0.072323722 0.07875058 -329.88315 0 1016600 -329.88315 -329.88315 -0.078470838 -0.06438591 -0.10382705 -0.067199556 -329.88315 0 1016700 -329.88315 -329.88315 -0.0046198119 -0.0017998778 -0.0058617831 -0.006197775 -329.88315 0 1016800 -329.88315 -329.88315 9.851889e-05 6.8843344e-05 0.00011422509 0.00011248824 -329.88315 0 1016900 -329.88315 -329.88315 -2.6005936e-06 -1.8723128e-06 -2.39912e-06 -3.5303479e-06 -329.88315 0 1016931 -329.88315 -329.88315 7.2751606e-07 6.7090897e-07 1.4694471e-06 4.2192158e-08 -329.88315 0 Loop time of 0.818013 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.883078704 -329.883147297 -329.883147297 Force two-norm initial, final = 0.139381 2.5418e-09 Force max component initial, final = 0.133074 1.82357e-09 Final line search alpha, max atom move = 1 1.82357e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70423 | 0.70423 | 0.70423 | 0.0 | 86.09 Neigh | 0.0072939 | 0.0072939 | 0.0072939 | 0.0 | 0.89 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 3.03 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.12 Other | | 0.08047 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1016931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016931 -329.80057 -329.80057 396.28172 -20.332088 37.430125 1171.7471 -329.80057 0 1017000 -329.80839 -329.80839 -1.4885135 -4.0155065 0.81457253 -1.2646066 -329.80839 0 1017100 -329.80845 -329.80845 -0.40742906 -0.32355812 -0.85574838 -0.042980691 -329.80845 0 1017200 -329.80845 -329.80845 0.38974608 -0.14132259 0.78736371 0.52319711 -329.80845 0 1017300 -329.80845 -329.80845 0.18916088 0.014422664 0.41358544 0.13947455 -329.80845 0 1017400 -329.80845 -329.80845 -0.069397642 -0.067771132 -0.047992076 -0.092429718 -329.80845 0 1017500 -329.80845 -329.80845 -0.02005011 -0.044481703 0.014924063 -0.030592691 -329.80845 0 1017518 -329.80845 -329.80845 -0.0087899292 -0.033631841 0.0077784346 -0.00051638158 -329.80845 0 Loop time of 0.505084 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.800566048 -329.80845066 -329.80845066 Force two-norm initial, final = 1.50523 4.45659e-05 Force max component initial, final = 1.45416 4.17583e-05 Final line search alpha, max atom move = 1 4.17583e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4081 | 0.4081 | 0.4081 | 0.0 | 80.80 Neigh | 0.032594 | 0.032594 | 0.032594 | 0.0 | 6.45 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 3.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04724 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017518 -329.7377 -329.7377 332.53556 -48.579508 34.289361 1011.8968 -329.7377 0 1017600 -329.74343 -329.74343 0.98519589 -0.95406759 3.7312791 0.17837621 -329.74343 0 1017700 -329.74348 -329.74348 -2.1758881 -3.0492441 -4.5489323 1.0705122 -329.74348 0 1017800 -329.74348 -329.74348 -0.44101128 0.15981535 -0.16823031 -1.3146189 -329.74348 0 1017900 -329.74348 -329.74348 0.83545633 1.1853609 0.88378784 0.43722024 -329.74348 0 1018000 -329.74348 -329.74348 -0.022293037 -0.051492326 -0.081951436 0.066564651 -329.74348 0 1018100 -329.74348 -329.74348 -0.038866086 -0.14301291 -0.016406213 0.042820866 -329.74348 0 1018200 -329.74348 -329.74348 -0.00087170708 0.029003693 -0.0063730998 -0.025245715 -329.74348 0 1018300 -329.74348 -329.74348 0.0018895961 0.0066907894 -0.0036252178 0.0026032166 -329.74348 0 1018400 -329.74348 -329.74348 0.01255648 0.013672893 0.015218291 0.0087782554 -329.74348 0 1018459 -329.74348 -329.74348 -0.0068437075 -0.015532333 -0.0019218989 -0.0030768907 -329.74348 0 Loop time of 0.793787 on 1 procs for 941 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 = -329.737700645 -329.743478452 -329.743478452 Force two-norm initial, final = 1.30085 2.56134e-05 Force max component initial, final = 1.25619 1.92904e-05 Final line search alpha, max atom move = 1 1.92904e-05 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65286 | 0.65286 | 0.65286 | 0.0 | 82.25 Neigh | 0.031882 | 0.031882 | 0.031882 | 0.0 | 4.02 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 2.99 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.12 Other | | 0.08417 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018459 -329.68427 -329.68427 273.77149 -58.507816 32.938377 846.8839 -329.68427 0 1018500 -329.68815 -329.68815 -18.820273 -28.117449 -10.479905 -17.863466 -329.68815 0 1018600 -329.68826 -329.68826 0.72876198 1.3441535 1.6819712 -0.83983878 -329.68826 0 1018700 -329.68826 -329.68826 -0.037519103 -0.050162611 -0.023570428 -0.03882427 -329.68826 0 1018800 -329.68826 -329.68826 -0.020502959 -0.0028336888 -0.04277272 -0.015902467 -329.68826 0 1018900 -329.68826 -329.68826 -0.0066167309 -0.0064901191 -0.0034207221 -0.0099393516 -329.68826 0 1019000 -329.68826 -329.68826 0.00044084799 -0.00028476513 0.0005043588 0.0011029503 -329.68826 0 1019100 -329.68826 -329.68826 -0.00014648751 0.0010655657 0.00048832592 -0.0019933541 -329.68826 0 1019200 -329.68826 -329.68826 2.0338912e-07 -5.1704892e-07 -1.7349153e-06 2.8621315e-06 -329.68826 0 1019240 -329.68826 -329.68826 1.157517e-07 9.0297839e-08 -2.5402064e-07 5.1097789e-07 -329.68826 0 Loop time of 0.643121 on 1 procs for 781 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 = -329.684265718 -329.688258005 -329.688258005 Force two-norm initial, final = 1.08988 1.07176e-09 Force max component initial, final = 1.05163 6.34456e-10 Final line search alpha, max atom move = 1 6.34456e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53934 | 0.53934 | 0.53934 | 0.0 | 83.86 Neigh | 0.026948 | 0.026948 | 0.026948 | 0.0 | 4.19 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 2.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.05731 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019240 -329.64043 -329.64043 212.74759 -55.527303 26.087066 667.68301 -329.64043 0 1019300 -329.6429 -329.6429 7.5732391 -2.6724197 11.636164 13.755973 -329.6429 0 1019400 -329.64297 -329.64297 3.2308321 3.1219283 4.5123401 2.0582279 -329.64297 0 1019500 -329.64297 -329.64297 1.0289006 -1.8327022 1.5921189 3.3272851 -329.64297 0 1019600 -329.64297 -329.64297 -0.063531254 -0.15215669 -0.041314941 0.0028778712 -329.64297 0 1019700 -329.64297 -329.64297 -0.0010356615 0.018333488 -0.024488853 0.0030483802 -329.64297 0 1019800 -329.64297 -329.64297 -0.023236649 -0.027244314 -0.012309253 -0.030156379 -329.64297 0 1019862 -329.64297 -329.64297 -0.0012476959 0.00275098 -0.015166868 0.0086728006 -329.64297 0 Loop time of 0.650583 on 1 procs for 622 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 = -329.640425029 -329.642974443 -329.642974443 Force two-norm initial, final = 0.86026 2.41013e-05 Force max component initial, final = 0.829292 1.88408e-05 Final line search alpha, max atom move = 1 1.88408e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51303 | 0.51303 | 0.51303 | 0.0 | 78.86 Neigh | 0.048865 | 0.048865 | 0.048865 | 0.0 | 7.51 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 2.69 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.07047 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019862 -329.60659 -329.60659 162.8347 -32.101518 19.905783 500.69982 -329.60659 0 1019900 -329.608 -329.608 -2.9203547 -4.4540493 -4.3922012 0.08518626 -329.608 0 1020000 -329.60803 -329.60803 1.2695291 4.255631 -1.4023026 0.95525904 -329.60803 0 1020100 -329.60804 -329.60804 -0.54009714 -1.0075212 -0.53034997 -0.082420267 -329.60804 0 1020200 -329.60804 -329.60804 -0.079897304 0.035086242 -0.086159844 -0.18861831 -329.60804 0 1020300 -329.60804 -329.60804 0.094778659 0.077081176 0.15510365 0.052151149 -329.60804 0 1020400 -329.60804 -329.60804 0.13164976 0.094724796 -0.024117437 0.32434193 -329.60804 0 1020500 -329.60804 -329.60804 0.16040457 0.14148262 0.32241323 0.017317872 -329.60804 0 1020600 -329.60804 -329.60804 0.079847831 0.1288306 0.15235149 -0.041638594 -329.60804 0 1020700 -329.60804 -329.60804 0.034961393 0.02544588 0.011502465 0.067935833 -329.60804 0 1020800 -329.60804 -329.60804 0.003681597 -0.001997588 0.003234378 0.009808001 -329.60804 0 1020900 -329.60804 -329.60804 0.00073133887 0.00068701451 0.00027352472 0.0012334774 -329.60804 0 1021000 -329.60804 -329.60804 8.6369094e-05 0.00033979686 0.0001514137 -0.00023210328 -329.60804 0 1021100 -329.60804 -329.60804 9.0759743e-08 3.2759207e-07 8.132973e-08 -1.3664258e-07 -329.60804 0 1021186 -329.60804 -329.60804 4.1377646e-09 1.4045049e-08 2.9293741e-08 -3.0925497e-08 -329.60804 0 Loop time of 1.08157 on 1 procs for 1324 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 = -329.606589443 -329.608035422 -329.608035422 Force two-norm initial, final = 0.644382 5.74068e-11 Force max component initial, final = 0.62201 3.84168e-11 Final line search alpha, max atom move = 1 3.84168e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90278 | 0.90278 | 0.90278 | 0.0 | 83.47 Neigh | 0.033977 | 0.033977 | 0.033977 | 0.0 | 3.14 Comm | 0.040189 | 0.040189 | 0.040189 | 0.0 | 3.72 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.12 Other | | 0.1031 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021186 -329.5835 -329.5835 115.94168 -0.48091702 12.614196 335.69177 -329.5835 0 1021200 -329.58409 -329.58409 9.9969342 10.252344 10.596503 9.1419556 -329.58409 0 1021300 -329.58416 -329.58416 -1.8477161 -0.51752006 -2.5512613 -2.4743671 -329.58416 0 1021400 -329.58416 -329.58416 -1.4735791 -1.3088023 -2.8593309 -0.25260401 -329.58416 0 1021500 -329.58416 -329.58416 -1.3584255 -1.4515033 -2.5426192 -0.081154078 -329.58416 0 1021600 -329.58416 -329.58416 -0.55616376 0.49521374 -0.38766749 -1.7760375 -329.58416 0 1021700 -329.58416 -329.58416 -0.01577791 -0.0010390363 -0.036717119 -0.0095775751 -329.58416 0 1021800 -329.58416 -329.58416 -0.0055502346 -0.01194606 -0.0057914714 0.0010868278 -329.58416 0 1021900 -329.58416 -329.58416 0.0010722265 0.00097538856 0.00080406456 0.0014372265 -329.58416 0 1021982 -329.58416 -329.58416 4.3267336e-07 1.4958992e-06 1.6481551e-06 -1.8460342e-06 -329.58416 0 Loop time of 0.658162 on 1 procs for 796 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 = -329.583501484 -329.584164596 -329.584164596 Force two-norm initial, final = 0.431343 3.99424e-09 Force max component initial, final = 0.417085 2.29361e-09 Final line search alpha, max atom move = 1 2.29361e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5492 | 0.5492 | 0.5492 | 0.0 | 83.44 Neigh | 0.023343 | 0.023343 | 0.023343 | 0.0 | 3.55 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 3.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06422 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1021982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021982 -329.57202 -329.57202 63.302211 14.699432 5.799193 169.40801 -329.57202 0 1022000 -329.57218 -329.57218 -29.248101 -20.805438 -5.7520676 -61.186798 -329.57218 0 1022100 -329.5722 -329.5722 -0.43777162 -0.88595249 -0.34082151 -0.086540847 -329.5722 0 1022200 -329.5722 -329.5722 -0.22411457 -0.19927739 -0.11485838 -0.35820795 -329.5722 0 1022300 -329.5722 -329.5722 -0.021473565 -0.010740605 -0.016692575 -0.036987514 -329.5722 0 1022349 -329.5722 -329.5722 -0.0017336011 -0.00088564492 -0.00036130173 -0.0039538568 -329.5722 0 Loop time of 0.309018 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572018851 -329.572198134 -329.572198134 Force two-norm initial, final = 0.218842 1.50113e-05 Force max component initial, final = 0.210506 4.91306e-06 Final line search alpha, max atom move = 1 4.91306e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25331 | 0.25331 | 0.25331 | 0.0 | 81.97 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 4.77 Comm | 0.009809 | 0.009809 | 0.009809 | 0.0 | 3.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.11 Other | | 0.03074 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022349 -329.57262 -329.57262 -2.5239786 0.13076661 -1.3841195 -6.3185829 -329.57262 0 1022400 -329.57264 -329.57264 -0.43800159 0.27003529 -1.8898221 0.30578207 -329.57264 0 1022500 -329.57264 -329.57264 -0.084134951 -0.014014327 -0.08355961 -0.15483092 -329.57264 0 1022600 -329.57264 -329.57264 -0.020693206 -0.035008883 0.021403469 -0.048474205 -329.57264 0 1022700 -329.57264 -329.57264 -0.061362429 0.0086809615 -0.11254929 -0.080218955 -329.57264 0 1022800 -329.57264 -329.57264 -0.011466717 -0.0048564166 -0.019653342 -0.0098903939 -329.57264 0 1022846 -329.57264 -329.57264 -0.0038763875 -0.00098360516 -0.0094629501 -0.0011826072 -329.57264 0 Loop time of 0.388119 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572623954 -329.572638624 -329.572638624 Force two-norm initial, final = 0.0182751 1.59524e-05 Force max component initial, final = 0.0078519 1.17593e-05 Final line search alpha, max atom move = 1 1.17593e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33452 | 0.33452 | 0.33452 | 0.0 | 86.19 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 0.82 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 3.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.12 Other | | 0.03819 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022846 -329.58528 -329.58528 -66.4963 -14.142103 -8.8921298 -176.45467 -329.58528 0 1022900 -329.58547 -329.58547 5.91135 3.6350705 12.645383 1.453597 -329.58547 0 1023000 -329.58548 -329.58548 1.9645842 4.0611927 2.3697215 -0.53716144 -329.58548 0 1023100 -329.58548 -329.58548 2.0763539 0.05573614 1.0076364 5.1656891 -329.58548 0 1023200 -329.58548 -329.58548 1.3564038 0.52486361 2.1801262 1.3642215 -329.58548 0 1023300 -329.58548 -329.58548 0.22933721 0.31096395 -0.034367171 0.41141485 -329.58548 0 1023400 -329.58548 -329.58548 0.10562516 -0.037186202 0.14320049 0.21086119 -329.58548 0 1023500 -329.58548 -329.58548 0.0058962482 0.0058388193 0.0016506709 0.010199254 -329.58548 0 1023600 -329.58548 -329.58548 0.00033924547 0.00017540585 0.00079704555 4.5284996e-05 -329.58548 0 1023700 -329.58548 -329.58548 0.0012092842 0.0014388442 0.0012822737 0.00090673457 -329.58548 0 1023719 -329.58548 -329.58548 -0.0021388437 -0.0029143775 -0.0021485414 -0.0013536122 -329.58548 0 Loop time of 0.689011 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585279953 -329.585480006 -329.585480006 Force two-norm initial, final = 0.227848 4.82508e-06 Force max component initial, final = 0.219274 3.62139e-06 Final line search alpha, max atom move = 1 3.62139e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58545 | 0.58545 | 0.58545 | 0.0 | 84.97 Neigh | 0.014924 | 0.014924 | 0.014924 | 0.0 | 2.17 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 3.03 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.06676 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1023719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023719 -329.60952 -329.60952 -116.24332 0.12016243 -16.612596 -332.23753 -329.60952 0 1023800 -329.61021 -329.61021 2.033578 1.1375109 4.97542 -0.012196826 -329.61021 0 1023900 -329.61021 -329.61021 -1.6296283 -1.1284335 -2.9169831 -0.84346835 -329.61021 0 1024000 -329.61021 -329.61021 -0.59588372 -1.2456254 -0.13477103 -0.40725472 -329.61021 0 1024100 -329.61021 -329.61021 0.056180594 0.19071668 0.023674161 -0.045849061 -329.61021 0 1024200 -329.61021 -329.61021 0.10243261 -0.013834558 0.20048229 0.12065009 -329.61021 0 1024300 -329.61021 -329.61021 0.06444503 0.072290353 0.12591592 -0.0048711838 -329.61021 0 1024400 -329.61021 -329.61021 0.042945077 0.030058475 0.1058457 -0.0070689464 -329.61021 0 1024500 -329.61021 -329.61021 0.0092107014 0.010651801 0.00193322 0.015047083 -329.61021 0 1024600 -329.61021 -329.61021 0.017170026 0.018634445 0.022696596 0.010179038 -329.61021 0 1024700 -329.61021 -329.61021 0.0096426704 0.018416618 0.0077127642 0.0027986285 -329.61021 0 1024800 -329.61021 -329.61021 -0.001157618 0.0064322456 0.025672445 -0.035577544 -329.61021 0 1024900 -329.61021 -329.61021 -0.0013850404 -0.0025950801 -0.00035633957 -0.0012037015 -329.61021 0 1025000 -329.61021 -329.61021 -5.806308e-05 -7.2703261e-05 -0.00010316391 1.677934e-06 -329.61021 0 1025100 -329.61021 -329.61021 -2.5475853e-06 -7.8003442e-06 -2.7203788e-06 2.8779671e-06 -329.61021 0 1025135 -329.61021 -329.61021 1.9240815e-08 2.4052552e-08 2.85097e-08 5.1601933e-09 -329.61021 0 Loop time of 1.14231 on 1 procs for 1416 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.609521107 -329.610212875 -329.610212875 Force two-norm initial, final = 0.427133 5.44155e-10 Force max component initial, final = 0.412835 1.18421e-10 Final line search alpha, max atom move = 1 1.18421e-10 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96945 | 0.96945 | 0.96945 | 0.0 | 84.87 Neigh | 0.026366 | 0.026366 | 0.026366 | 0.0 | 2.31 Comm | 0.034466 | 0.034466 | 0.034466 | 0.0 | 3.02 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.12 Other | | 0.1103 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025135 -329.6446 -329.6446 -156.77431 30.05018 -23.251499 -477.1216 -329.6446 0 1025200 -329.64604 -329.64604 2.6111901 2.5691887 2.7420232 2.5223584 -329.64604 0 1025300 -329.64605 -329.64605 -3.2585848 -5.1361095 -0.69209749 -3.9475474 -329.64605 0 1025400 -329.64605 -329.64605 0.43314253 0.94911268 0.039979007 0.31033592 -329.64605 0 1025500 -329.64605 -329.64605 0.065843449 0.0367855 0.08499287 0.075751977 -329.64605 0 1025600 -329.64605 -329.64605 -0.015640953 -0.017504082 -0.15899365 0.12957487 -329.64605 0 1025700 -329.64605 -329.64605 0.0075818299 0.010347363 0.020702877 -0.0083047505 -329.64605 0 1025730 -329.64605 -329.64605 0.0071781504 0.011607458 0.010797842 -0.00087084972 -329.64605 0 Loop time of 0.515524 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644595194 -329.646050097 -329.646050097 Force two-norm initial, final = 0.614372 2.14752e-05 Force max component initial, final = 0.592801 1.44186e-05 Final line search alpha, max atom move = 1 1.44186e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42717 | 0.42717 | 0.42717 | 0.0 | 82.86 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 4.18 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 3.11 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.12 Other | | 0.04998 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1025730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025730 -329.68993 -329.68993 -199.47342 49.894644 -28.326875 -619.98802 -329.68993 0 1025800 -329.69242 -329.69242 -1.0149501 -1.4199447 -1.4912419 -0.13366365 -329.69242 0 1025900 -329.69244 -329.69244 -1.4906003 -0.12081943 -1.7392489 -2.6117326 -329.69244 0 1026000 -329.69244 -329.69244 -1.2252607 -0.31150141 -0.90076275 -2.4635179 -329.69244 0 1026100 -329.69244 -329.69244 -0.071341174 -0.13777057 0.013575468 -0.089828423 -329.69244 0 1026200 -329.69244 -329.69244 -0.0099581422 -0.19435272 -0.15562781 0.32010611 -329.69244 0 1026300 -329.69244 -329.69244 0.0023451218 0.011490312 0.0091291101 -0.013584057 -329.69244 0 1026316 -329.69244 -329.69244 -0.0047060751 -0.0066184483 -0.0070891481 -0.00041062876 -329.69244 0 Loop time of 0.471481 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.689930703 -329.692437511 -329.692437511 Force two-norm initial, final = 0.798903 1.6854e-05 Force max component initial, final = 0.77019 8.80522e-06 Final line search alpha, max atom move = 1 8.80522e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39838 | 0.39838 | 0.39838 | 0.0 | 84.49 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 2.91 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 2.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.12 Other | | 0.04462 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1026316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026316 -329.74542 -329.74542 -248.06807 51.434915 -31.118813 -764.52031 -329.74542 0 1026400 -329.74925 -329.74925 1.1611686 5.5508626 -1.631261 -0.43609579 -329.74925 0 1026500 -329.7493 -329.7493 -3.2983623 5.7260053 -6.1640671 -9.4570252 -329.7493 0 1026600 -329.7493 -329.7493 -1.2843001 -2.0038045 -2.4656924 0.61659647 -329.7493 0 1026700 -329.7493 -329.7493 -0.37306209 -0.15489665 -0.61404189 -0.35024773 -329.7493 0 1026800 -329.7493 -329.7493 -0.0026187355 0.00092341661 -0.0016552322 -0.0071243908 -329.7493 0 1026900 -329.7493 -329.7493 0.0002733335 0.00032342412 0.00052795614 -3.1379748e-05 -329.7493 0 1027000 -329.7493 -329.7493 -9.9040932e-06 -4.5344067e-06 -2.7350419e-05 2.1725457e-06 -329.7493 0 1027099 -329.7493 -329.7493 -1.3095282e-08 8.9000152e-09 -5.3806567e-08 5.6207049e-09 -329.7493 0 Loop time of 0.698517 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.745418034 -329.749298176 -329.749298176 Force two-norm initial, final = 0.983602 8.01463e-11 Force max component initial, final = 0.949552 6.68154e-11 Final line search alpha, max atom move = 1 6.68154e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57485 | 0.57485 | 0.57485 | 0.0 | 82.30 Neigh | 0.033751 | 0.033751 | 0.033751 | 0.0 | 4.83 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 3.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.12 Other | | 0.06718 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027099 -329.81138 -329.81138 -303.7332 33.753727 -35.427958 -909.52536 -329.81138 0 1027100 -329.81173 -329.81173 252.79428 398.01605 356.92683 3.4399562 -329.81173 0 1027200 -329.81691 -329.81691 -21.474309 -33.745277 -16.3777 -14.299948 -329.81691 0 1027300 -329.81694 -329.81694 1.8205582 -1.0209473 4.4915509 1.9910709 -329.81694 0 1027400 -329.81694 -329.81694 -0.35756959 -0.8292282 -0.43591294 0.19243239 -329.81694 0 1027500 -329.81694 -329.81694 0.33645826 0.15431728 0.15535434 0.69970314 -329.81694 0 1027600 -329.81694 -329.81694 0.010644072 0.051083896 0.21595586 -0.23510754 -329.81694 0 1027649 -329.81694 -329.81694 0.003352869 0.032787068 0.027326081 -0.050054542 -329.81694 0 Loop time of 0.468499 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 = -329.811376351 -329.816939066 -329.816939066 Force two-norm initial, final = 1.16772 8.25589e-05 Force max component initial, final = 1.12938 6.21616e-05 Final line search alpha, max atom move = 1 6.21616e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37046 | 0.37046 | 0.37046 | 0.0 | 79.07 Neigh | 0.040501 | 0.040501 | 0.040501 | 0.0 | 8.64 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.11 Other | | 0.04167 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027649 -329.88832 -329.88832 -354.45219 7.9356068 -35.319142 -1035.973 -329.88832 0 1027700 -329.89565 -329.89565 -12.166652 -15.978687 -10.744753 -9.7765153 -329.89565 0 1027800 -329.89579 -329.89579 0.32901223 0.38546146 -0.15683521 0.75841044 -329.89579 0 1027900 -329.89579 -329.89579 0.58352904 0.76570934 0.94205591 0.042821879 -329.89579 0 1028000 -329.89579 -329.89579 0.21012761 0.049592791 0.3253727 0.25541735 -329.89579 0 1028100 -329.89579 -329.89579 0.039565146 0.29192578 -0.17439344 0.0011630957 -329.89579 0 1028200 -329.89579 -329.89579 0.18144439 0.29374325 0.13922597 0.11136396 -329.89579 0 1028300 -329.89579 -329.89579 -0.012815878 -0.042573436 -0.0081815111 0.012307312 -329.89579 0 1028400 -329.89579 -329.89579 -0.00072475876 -0.0025771147 -0.0031814627 0.0035843011 -329.89579 0 1028500 -329.89579 -329.89579 -2.0210903e-05 -2.2495562e-05 -2.0233656e-05 -1.790349e-05 -329.89579 0 1028576 -329.89579 -329.89579 -5.8996391e-09 1.7399005e-08 -6.5527439e-09 -2.8545178e-08 -329.89579 0 Loop time of 0.873818 on 1 procs for 927 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 = -329.888316706 -329.895790448 -329.895790448 Force two-norm initial, final = 1.32928 5.73083e-11 Force max component initial, final = 1.28602 3.544e-11 Final line search alpha, max atom move = 1 3.544e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73448 | 0.73448 | 0.73448 | 0.0 | 84.05 Neigh | 0.038482 | 0.038482 | 0.038482 | 0.0 | 4.40 Comm | 0.024657 | 0.024657 | 0.024657 | 0.0 | 2.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.11 Other | | 0.07507 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028576 -329.97635 -329.97635 -396.31842 -22.70152 -33.675795 -1132.5779 -329.97635 0 1028600 -329.98473 -329.98473 59.291993 111.11543 20.06165 46.698903 -329.98473 0 1028700 -329.98557 -329.98557 -6.9500468 -3.6987616 -5.8970412 -11.254338 -329.98557 0 1028800 -329.98562 -329.98562 -0.17204943 0.42141195 -1.2687759 0.33121567 -329.98562 0 1028900 -329.98562 -329.98562 -0.6494626 0.28845036 -0.71339223 -1.5234459 -329.98562 0 1029000 -329.98562 -329.98562 -0.0027671879 -0.0071535138 0.03569146 -0.03683951 -329.98562 0 1029100 -329.98562 -329.98562 0.079424897 0.048299333 0.13531429 0.054661068 -329.98562 0 1029200 -329.98562 -329.98562 0.002900353 0.0024073854 0.0046825826 0.001611091 -329.98562 0 1029300 -329.98562 -329.98562 2.479159e-05 2.9105473e-05 2.869515e-05 1.6574147e-05 -329.98562 0 1029388 -329.98562 -329.98562 -5.1478558e-09 -7.9923767e-09 -5.8619549e-09 -1.589236e-09 -329.98562 0 Loop time of 0.826488 on 1 procs for 812 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 = -329.976352571 -329.985620557 -329.985620557 Force two-norm initial, final = 1.4546 1.66058e-11 Force max component initial, final = 1.40547 9.91273e-12 Final line search alpha, max atom move = 1 9.91273e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66729 | 0.66729 | 0.66729 | 0.0 | 80.74 Neigh | 0.051717 | 0.051717 | 0.051717 | 0.0 | 6.26 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 2.49 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.08599 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029388 -330.07386 -330.07386 -421.85809 -50.605135 -26.413086 -1188.5561 -330.07386 0 1029400 -330.08335 -330.08335 -33.681534 -138.45977 8.1893001 29.225866 -330.08335 0 1029500 -330.08452 -330.08452 -2.9549181 -1.6518042 -4.6026575 -2.6102927 -330.08452 0 1029600 -330.08457 -330.08457 -1.0325501 -0.024173398 -1.7854038 -1.288073 -330.08457 0 1029700 -330.08457 -330.08457 -0.041769926 -0.082288174 0.034590871 -0.077612476 -330.08457 0 1029800 -330.08457 -330.08457 -0.38286839 -0.74812105 -0.0088797653 -0.39160436 -330.08457 0 1029900 -330.08457 -330.08457 -0.092299613 0.37269597 -0.35306336 -0.29653145 -330.08457 0 1030000 -330.08457 -330.08457 -0.010605802 0.031512483 -0.019931073 -0.043398816 -330.08457 0 1030100 -330.08457 -330.08457 -0.0062964454 -0.0068717901 -0.0056428269 -0.0063747191 -330.08457 0 1030193 -330.08457 -330.08457 0.00046809353 0.00045990175 0.00040465276 0.00053972607 -330.08457 0 Loop time of 0.796983 on 1 procs for 805 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 = -330.073858276 -330.084569219 -330.084569219 Force two-norm initial, final = 1.52942 1.09776e-06 Force max component initial, final = 1.47439 6.69657e-07 Final line search alpha, max atom move = 1 6.69657e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 82.40 Neigh | 0.058994 | 0.058994 | 0.058994 | 0.0 | 7.40 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 2.68 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.0591 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030193 -330.17705 -330.17705 -423.51173 -72.35149 -5.5459527 -1192.6377 -330.17705 0 1030200 -330.18608 -330.18608 -31.80181 -42.029575 -60.326404 6.9505487 -330.18608 0 1030300 -330.18848 -330.18848 11.000001 4.1974453 -14.926932 43.72949 -330.18848 0 1030400 -330.1885 -330.1885 -0.58316438 -0.93352657 0.85526557 -1.6712321 -330.1885 0 1030500 -330.18851 -330.18851 -1.1559471 0.34703258 -2.2858494 -1.5290244 -330.18851 0 1030600 -330.18851 -330.18851 0.24165516 0.1766201 0.60263396 -0.054288576 -330.18851 0 1030700 -330.18851 -330.18851 0.23737893 0.53282945 0.25371202 -0.07440467 -330.18851 0 1030800 -330.18851 -330.18851 0.2116377 -0.1722849 0.40772512 0.39947288 -330.18851 0 1030900 -330.18851 -330.18851 0.079213065 0.2133822 -0.12396351 0.1482205 -330.18851 0 1031000 -330.18851 -330.18851 0.029890226 0.047625067 0.039211318 0.002834292 -330.18851 0 1031097 -330.18851 -330.18851 -8.2176458e-05 0.00065856556 -0.000857881 -4.7213938e-05 -330.18851 0 Loop time of 0.755008 on 1 procs for 904 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.177047621 -330.188505673 -330.188505673 Force two-norm initial, final = 1.53826 1.35949e-06 Force max component initial, final = 1.4789 1.06339e-06 Final line search alpha, max atom move = 1 1.06339e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62176 | 0.62176 | 0.62176 | 0.0 | 82.35 Neigh | 0.038599 | 0.038599 | 0.038599 | 0.0 | 5.11 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 3.13 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.06999 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031097 -330.27983 -330.27983 -402.38011 -95.905281 29.552002 -1140.7871 -330.27983 0 1031100 -330.28104 -330.28104 393.41527 197.40199 98.351631 884.49218 -330.28104 0 1031200 -330.29107 -330.29107 -21.915416 -12.547445 -56.575489 3.3766867 -330.29107 0 1031300 -330.29115 -330.29115 -1.3218727 -2.5593046 -1.7052524 0.29893901 -330.29115 0 1031400 -330.29115 -330.29115 -1.2614196 0.29828483 -2.9822153 -1.1003283 -330.29115 0 1031500 -330.29115 -330.29115 0.054952531 0.034549903 -0.18610047 0.31640816 -330.29115 0 1031600 -330.29115 -330.29115 -0.12224821 -0.19595194 -0.090280535 -0.080512146 -330.29115 0 1031700 -330.29115 -330.29115 -0.023964457 -0.0068677902 -0.028230123 -0.036795458 -330.29115 0 1031800 -330.29115 -330.29115 -0.0012628038 -0.00027904734 -0.0010228645 -0.0024864995 -330.29115 0 1031849 -330.29115 -330.29115 0.00048395976 0.00069621979 0.00041766192 0.00033799758 -330.29115 0 Loop time of 0.6812 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279827618 -330.291154079 -330.291154079 Force two-norm initial, final = 1.47664 1.16229e-06 Force max component initial, final = 1.4141 8.62557e-07 Final line search alpha, max atom move = 1 8.62557e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54105 | 0.54105 | 0.54105 | 0.0 | 79.43 Neigh | 0.054273 | 0.054273 | 0.054273 | 0.0 | 7.97 Comm | 0.02195 | 0.02195 | 0.02195 | 0.0 | 3.22 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.06298 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 129 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031849 -330.37454 -330.37454 -363.04875 -132.5425 68.322127 -1024.9259 -330.37454 0 1031900 -330.38432 -330.38432 -16.577062 -0.14096143 -9.565875 -40.024348 -330.38432 0 1032000 -330.38455 -330.38455 -1.1256277 -1.3053014 -1.1019291 -0.96965265 -330.38455 0 1032100 -330.38456 -330.38456 0.48407973 0.94572577 0.1411738 0.36533961 -330.38456 0 1032200 -330.38456 -330.38456 0.57080831 0.58707222 0.4009053 0.72444741 -330.38456 0 1032300 -330.38456 -330.38456 -0.069472094 0.0026505591 -0.36656364 0.1554968 -330.38456 0 1032400 -330.38456 -330.38456 -0.017034214 0.013809664 -0.052287732 -0.012624574 -330.38456 0 1032422 -330.38456 -330.38456 -0.0052668653 0.015679232 -0.022317842 -0.0091619858 -330.38456 0 Loop time of 0.487755 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374543086 -330.384557318 -330.384557318 Force two-norm initial, final = 1.33673 4.61525e-05 Force max component initial, final = 1.27007 2.7644e-05 Final line search alpha, max atom move = 1 2.7644e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38805 | 0.38805 | 0.38805 | 0.0 | 79.56 Neigh | 0.038524 | 0.038524 | 0.038524 | 0.0 | 7.90 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 3.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.11 Other | | 0.04457 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032422 -330.45286 -330.45286 -294.25645 -171.07355 108.24163 -819.93742 -330.45286 0 1032500 -330.46002 -330.46002 8.8645193 10.286083 15.74639 0.56108452 -330.46002 0 1032600 -330.46011 -330.46011 0.67335646 -0.009720045 2.224334 -0.19454455 -330.46011 0 1032700 -330.46012 -330.46012 -1.1814539 -2.087328 -0.15823999 -1.2987936 -330.46012 0 1032800 -330.46012 -330.46012 -0.83951363 -1.2312959 -0.59367704 -0.69356797 -330.46012 0 1032900 -330.46012 -330.46012 -0.014186415 -0.022816309 0.0032649961 -0.023007931 -330.46012 0 1033000 -330.46012 -330.46012 -0.002609083 -0.0070725194 -0.00051253033 -0.00024219932 -330.46012 0 1033100 -330.46012 -330.46012 -0.0040768198 -0.0013041375 -0.0077143179 -0.003212004 -330.46012 0 1033200 -330.46012 -330.46012 3.6316794e-07 9.9902069e-06 -9.9717199e-06 1.0710168e-06 -330.46012 0 1033226 -330.46012 -330.46012 6.2304111e-08 6.1150103e-07 4.7452741e-07 -8.991161e-07 -330.46012 0 Loop time of 0.658883 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452864432 -330.460116384 -330.460116384 Force two-norm initial, final = 1.09004 1.73122e-09 Force max component initial, final = 1.01576 1.11417e-09 Final line search alpha, max atom move = 1 1.11417e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54131 | 0.54131 | 0.54131 | 0.0 | 82.16 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 5.27 Comm | 0.020537 | 0.020537 | 0.020537 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.06131 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033226 -330.50744 -330.50744 -178.82699 -182.091 150.74631 -505.1363 -330.50744 0 1033300 -330.51066 -330.51066 -3.7360631 12.707341 -30.558059 6.642529 -330.51066 0 1033400 -330.51074 -330.51074 -1.6206321 -2.9849973 3.0201504 -4.8970494 -330.51074 0 1033500 -330.51075 -330.51075 0.7887296 -0.19216507 0.78001057 1.7783433 -330.51075 0 1033600 -330.51075 -330.51075 0.46699479 0.028996732 1.4449547 -0.072967088 -330.51075 0 1033700 -330.51075 -330.51075 -0.092937778 -0.11426473 -0.0922707 -0.072277901 -330.51075 0 1033800 -330.51075 -330.51075 -0.0049961188 -0.0059172032 -0.011143655 0.002072502 -330.51075 0 1033900 -330.51075 -330.51075 -0.00067535026 -0.0021217269 0.00035182602 -0.00025614987 -330.51075 0 1033944 -330.51075 -330.51075 -7.9531629e-05 -7.7205083e-05 -7.7499553e-05 -8.3890251e-05 -330.51075 0 Loop time of 0.647093 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 = energy tolerance Energy initial, next-to-last, final = -330.507437948 -330.510750037 -330.510750037 Force two-norm initial, final = 0.718022 2.70657e-07 Force max component initial, final = 0.625622 1.03923e-07 Final line search alpha, max atom move = 1 1.03923e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51076 | 0.51076 | 0.51076 | 0.0 | 78.93 Neigh | 0.056054 | 0.056054 | 0.056054 | 0.0 | 8.66 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 3.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.11 Other | | 0.05844 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033944 -330.53454 -330.53454 -60.170158 -180.06756 184.78332 -185.22624 -330.53454 0 1034000 -330.53508 -330.53508 14.192401 7.922814 14.541006 20.113383 -330.53508 0 1034100 -330.53511 -330.53511 -1.5681548 -2.856674 -0.88978899 -0.95800133 -330.53511 0 1034200 -330.53511 -330.53511 -0.41830402 -0.50160899 -0.62579106 -0.127512 -330.53511 0 1034300 -330.53511 -330.53511 0.32986297 0.57547576 0.26390801 0.15020514 -330.53511 0 1034400 -330.53511 -330.53511 0.030929831 0.01211416 0.056116494 0.024558837 -330.53511 0 1034500 -330.53511 -330.53511 -0.013079296 -0.01865431 -0.0013623147 -0.019221263 -330.53511 0 1034600 -330.53511 -330.53511 -0.0092788636 -0.0014171039 0.0016317815 -0.028051268 -330.53511 0 1034700 -330.53511 -330.53511 -0.0037989403 -0.0077418193 -0.0014781807 -0.0021768208 -330.53511 0 1034800 -330.53511 -330.53511 -8.488374e-05 -7.183112e-05 -0.00011471521 -6.8104887e-05 -330.53511 0 1034900 -330.53511 -330.53511 -2.8960732e-07 -8.3802224e-07 -1.0973711e-06 1.0665713e-06 -330.53511 0 1035000 -330.53511 -330.53511 -3.3799804e-08 -3.1708439e-08 -3.6568e-08 -3.3122973e-08 -330.53511 0 1035013 -330.53511 -330.53511 1.0301431e-07 2.7938336e-07 1.8282022e-08 1.1377552e-08 -330.53511 0 Loop time of 0.902775 on 1 procs for 1069 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.534537443 -330.535108882 -330.535108882 Force two-norm initial, final = 0.400981 3.71886e-10 Force max component initial, final = 0.229369 3.46014e-10 Final line search alpha, max atom move = 1 3.46014e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76274 | 0.76274 | 0.76274 | 0.0 | 84.49 Neigh | 0.023887 | 0.023887 | 0.023887 | 0.0 | 2.65 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.00 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.12 Other | | 0.08772 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1035013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035013 -330.53646 -330.53646 4.0758682 -202.43201 208.52037 6.1392469 -330.53646 0 1035100 -330.53655 -330.53655 -0.36569633 -0.1555753 0.084718494 -1.0262322 -330.53655 0 1035200 -330.53655 -330.53655 1.0179297 1.1700176 1.1913376 0.69243382 -330.53655 0 1035300 -330.53655 -330.53655 0.28150583 -0.23743427 -0.27759658 1.3595484 -330.53655 0 1035400 -330.53655 -330.53655 0.20011448 0.37795382 0.047680001 0.17470962 -330.53655 0 1035500 -330.53655 -330.53655 0.11136529 0.13693411 -0.0014895695 0.19865134 -330.53655 0 1035600 -330.53655 -330.53655 0.027740993 0.0089718704 0.027779557 0.046471551 -330.53655 0 1035700 -330.53655 -330.53655 0.0027571221 0.0052589156 -0.0011434871 0.0041559378 -330.53655 0 1035707 -330.53655 -330.53655 -0.0006852697 -0.001083814 -0.00011190343 -0.00086009171 -330.53655 0 Loop time of 0.576223 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.536455977 -330.536554169 -330.536554169 Force two-norm initial, final = 0.360393 2.03658e-06 Force max component initial, final = 0.2582 1.34242e-06 Final line search alpha, max atom move = 1 1.34242e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49643 | 0.49643 | 0.49643 | 0.0 | 86.15 Neigh | 0.0045414 | 0.0045414 | 0.0045414 | 0.0 | 0.79 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.05746 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035707 -330.51866 -330.51866 69.789886 -218.05709 234.74392 192.68284 -330.51866 0 1035800 -330.51916 -330.51916 10.870543 18.787358 10.760372 3.0638981 -330.51916 0 1035900 -330.51917 -330.51917 -0.30680824 -0.46681069 -0.10353208 -0.35008196 -330.51917 0 1036000 -330.51917 -330.51917 -0.024451496 -0.065582314 -0.02998339 0.022211215 -330.51917 0 1036100 -330.51917 -330.51917 -4.3002068e-05 -0.00014806811 -0.00014360135 0.00016266326 -330.51917 0 1036170 -330.51917 -330.51917 -0.00071644765 -0.0010203314 -0.00037344058 -0.00075557096 -330.51917 0 Loop time of 0.383386 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518662358 -330.51916593 -330.51916593 Force two-norm initial, final = 0.469363 1.64923e-06 Force max component initial, final = 0.290672 1.26393e-06 Final line search alpha, max atom move = 1 1.26393e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31979 | 0.31979 | 0.31979 | 0.0 | 83.41 Neigh | 0.014791 | 0.014791 | 0.014791 | 0.0 | 3.86 Comm | 0.011736 | 0.011736 | 0.011736 | 0.0 | 3.06 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03652 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1036170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036170 -330.48718 -330.48718 123.42867 -217.88613 247.13372 341.03842 -330.48718 0 1036200 -330.48832 -330.48832 -7.2284399 -3.3713468 -4.9574444 -13.356529 -330.48832 0 1036300 -330.48837 -330.48837 0.67197745 0.86432017 0.86649243 0.28511975 -330.48837 0 1036400 -330.48837 -330.48837 -1.2517279 -1.1079168 -1.4011159 -1.2461511 -330.48837 0 1036500 -330.48837 -330.48837 -0.14189099 -0.03937756 -0.30534614 -0.080949279 -330.48837 0 1036559 -330.48837 -330.48837 0.0049748132 0.0038267074 0.014320923 -0.0032231906 -330.48837 0 Loop time of 0.346766 on 1 procs for 389 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 = -330.487175609 -330.488367099 -330.488367099 Force two-norm initial, final = 0.601859 3.58472e-05 Force max component initial, final = 0.422313 1.77314e-05 Final line search alpha, max atom move = 1 1.77314e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28349 | 0.28349 | 0.28349 | 0.0 | 81.75 Neigh | 0.02226 | 0.02226 | 0.02226 | 0.0 | 6.42 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 3.03 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.11 Other | | 0.03004 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036559 -330.44875 -330.44875 142.23365 -204.36009 232.19403 398.86701 -330.44875 0 1036600 -330.4502 -330.4502 -17.021205 -46.988699 8.6011432 -12.676059 -330.4502 0 1036700 -330.45025 -330.45025 -2.0340157 0.017992432 -3.898741 -2.2212986 -330.45025 0 1036800 -330.45025 -330.45025 0.021652481 -0.47694191 0.88132506 -0.3394257 -330.45025 0 1036900 -330.45025 -330.45025 0.15413441 0.29316354 0.05176145 0.11747825 -330.45025 0 1037000 -330.45025 -330.45025 -0.0054799146 -0.049369933 0.033414163 -0.0004839737 -330.45025 0 1037097 -330.45025 -330.45025 0.0012480271 0.00042164717 0.0020210958 0.0013013384 -330.45025 0 Loop time of 0.458109 on 1 procs for 538 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 = -330.448751281 -330.45025377 -330.45025377 Force two-norm initial, final = 0.643616 4.33226e-06 Force max component initial, final = 0.49396 2.50276e-06 Final line search alpha, max atom move = 1 2.50276e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37812 | 0.37812 | 0.37812 | 0.0 | 82.54 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 4.52 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 3.14 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.04425 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1037097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037097 -330.40905 -330.40905 139.77787 -171.36439 199.67678 391.02123 -330.40905 0 1037100 -330.40924 -330.40924 141.59844 102.12994 91.741805 230.92358 -330.40924 0 1037200 -330.41043 -330.41043 -1.367318 4.2018134 2.6308094 -10.934577 -330.41043 0 1037300 -330.41044 -330.41044 -0.3061064 -1.2682398 0.18508562 0.16483498 -330.41044 0 1037400 -330.41044 -330.41044 -0.098980198 -0.3218652 0.11055551 -0.085630907 -330.41044 0 1037500 -330.41044 -330.41044 -0.15788136 -0.30341881 0.098682573 -0.26890783 -330.41044 0 1037600 -330.41044 -330.41044 0.0031740903 0.0036956289 0.011129039 -0.0053023971 -330.41044 0 1037700 -330.41044 -330.41044 0.0017863934 0.002656157 -0.00045789727 0.0031609205 -330.41044 0 1037800 -330.41044 -330.41044 5.0711671e-06 5.3364638e-05 2.0426186e-05 -5.8577323e-05 -330.41044 0 1037900 -330.41044 -330.41044 -3.962371e-08 -3.2474546e-08 -3.4565259e-08 -5.1831325e-08 -330.41044 0 1037935 -330.41044 -330.41044 8.1009744e-09 6.2137395e-08 4.5297177e-09 -4.2364189e-08 -330.41044 0 Loop time of 0.759736 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409049065 -330.410435733 -330.410435733 Force two-norm initial, final = 0.602793 1.05065e-10 Force max component initial, final = 0.484286 7.69837e-11 Final line search alpha, max atom move = 1 7.69837e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63248 | 0.63248 | 0.63248 | 0.0 | 83.25 Neigh | 0.027892 | 0.027892 | 0.027892 | 0.0 | 3.67 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 3.10 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.12 Other | | 0.07469 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037935 -330.3726 -330.3726 129.9062 -110.77822 159.81259 340.68423 -330.3726 0 1038000 -330.37363 -330.37363 0.20839554 1.7126844 1.1593559 -2.2468537 -330.37363 0 1038100 -330.37365 -330.37365 -0.63982756 -1.681806 -0.38039301 0.1427163 -330.37365 0 1038200 -330.37365 -330.37365 0.17576474 0.46451353 -0.12269111 0.18547181 -330.37365 0 1038300 -330.37365 -330.37365 0.0060886467 0.021306529 0.036371404 -0.039411994 -330.37365 0 1038400 -330.37365 -330.37365 0.016739458 0.056121475 -0.025102094 0.019198993 -330.37365 0 1038500 -330.37365 -330.37365 0.0027587238 -0.0034860752 0.010549611 0.0012126354 -330.37365 0 1038600 -330.37365 -330.37365 0.0090071044 0.0003692439 0.026447893 0.0002041758 -330.37365 0 1038700 -330.37365 -330.37365 5.4664779e-05 0.00020439121 -0.00012947729 8.9080421e-05 -330.37365 0 1038800 -330.37365 -330.37365 -3.6084117e-09 -2.5880489e-07 1.3973622e-07 1.0824343e-07 -330.37365 0 1038819 -330.37365 -330.37365 -7.0168772e-08 -2.0678911e-07 -4.26975e-09 5.5254666e-10 -330.37365 0 Loop time of 0.742023 on 1 procs for 884 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372600073 -330.373646582 -330.373646582 Force two-norm initial, final = 0.503483 2.56845e-10 Force max component initial, final = 0.421982 2.56198e-10 Final line search alpha, max atom move = 1 2.56198e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62429 | 0.62429 | 0.62429 | 0.0 | 84.13 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 2.97 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 3.06 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.13 Other | | 0.0718 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1038819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038819 -330.34318 -330.34318 115.41271 -33.55699 116.96468 262.83043 -330.34318 0 1038900 -330.3438 -330.3438 -8.5538016 -16.232917 0.0027906147 -9.4312782 -330.3438 0 1039000 -330.34381 -330.34381 -1.0690567 -1.2608333 -1.6765651 -0.26977169 -330.34381 0 1039100 -330.34381 -330.34381 -0.017404726 -0.016184174 -0.089387644 0.053357639 -330.34381 0 1039200 -330.34381 -330.34381 0.00030285467 -0.014090124 0.0023818925 0.012616795 -330.34381 0 1039269 -330.34381 -330.34381 -0.00092056913 0.031763518 0.0093717554 -0.043896981 -330.34381 0 Loop time of 0.384129 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343178566 -330.343807558 -330.343807558 Force two-norm initial, final = 0.373474 7.10167e-05 Force max component initial, final = 0.325579 5.4375e-05 Final line search alpha, max atom move = 1 5.4375e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31158 | 0.31158 | 0.31158 | 0.0 | 81.11 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 6.25 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 3.19 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03578 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1039269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039269 -330.32351 -330.32351 81.259063 16.589244 68.495363 158.69258 -330.32351 0 1039300 -330.32375 -330.32375 -2.6449288 -1.9977368 -6.7078073 0.77075759 -330.32375 0 1039400 -330.32376 -330.32376 -2.4960157 -5.2300546 -1.9432428 -0.31474989 -330.32376 0 1039500 -330.32376 -330.32376 -0.067727564 -0.054542279 0.54569294 -0.69433335 -330.32376 0 1039600 -330.32376 -330.32376 -0.063722729 0.054391373 -0.1259023 -0.11965726 -330.32376 0 1039700 -330.32376 -330.32376 -0.016039118 -0.0084324758 -0.01977973 -0.01990515 -330.32376 0 1039800 -330.32376 -330.32376 0.0045671388 0.0041671074 0.00042090367 0.0091134054 -330.32376 0 1039900 -330.32376 -330.32376 -0.00023928345 -0.0011024761 4.9511401e-05 0.0003351144 -330.32376 0 1040000 -330.32376 -330.32376 3.3481446e-05 3.114002e-05 3.346166e-05 3.5842657e-05 -330.32376 0 1040100 -330.32376 -330.32376 1.3510048e-07 1.5507985e-07 6.4362613e-08 1.8585897e-07 -330.32376 0 1040151 -330.32376 -330.32376 8.5209644e-09 1.016736e-08 7.6860543e-09 7.7094794e-09 -330.32376 0 Loop time of 0.923843 on 1 procs for 882 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 = -330.323512744 -330.323764403 -330.323764403 Force two-norm initial, final = 0.22523 1.96663e-11 Force max component initial, final = 0.196596 1.25965e-11 Final line search alpha, max atom move = 1 1.25965e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78614 | 0.78614 | 0.78614 | 0.0 | 85.09 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 2.01 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 2.33 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.09643 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1040151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040151 -330.3149 -330.3149 17.258961 9.1305468 13.623477 29.02286 -330.3149 0 1040200 -330.31493 -330.31493 -0.64174833 -0.079067016 -0.76209756 -1.0840804 -330.31493 0 1040300 -330.31493 -330.31493 -0.35502461 -0.040714617 -0.52506713 -0.49929207 -330.31493 0 1040400 -330.31493 -330.31493 -0.24503672 -0.48773718 -0.32800335 0.080630368 -330.31493 0 1040500 -330.31493 -330.31493 -0.010875632 -0.018610319 -0.015198335 0.001181758 -330.31493 0 1040600 -330.31493 -330.31493 -0.0033597424 -0.0048065054 -0.0022738087 -0.002998913 -330.31493 0 1040637 -330.31493 -330.31493 0.00038189056 0.00021350591 0.0007145152 0.00021765058 -330.31493 0 Loop time of 0.47262 on 1 procs for 486 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 = -330.314899974 -330.314929338 -330.314929338 Force two-norm initial, final = 0.0474467 1.47605e-06 Force max component initial, final = 0.0359571 8.85246e-07 Final line search alpha, max atom move = 1 8.85246e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39673 | 0.39673 | 0.39673 | 0.0 | 83.94 Neigh | 0.0042994 | 0.0042994 | 0.0042994 | 0.0 | 0.91 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 4.64 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.04906 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040637 -330.31759 -330.31759 -56.717724 -26.94906 -41.011821 -102.19229 -330.31759 0 1040700 -330.31766 -330.31766 4.2990039 4.1227782 5.1033553 3.6708782 -330.31766 0 1040800 -330.31766 -330.31766 -0.21413107 5.227459 -2.0413595 -3.8284927 -330.31766 0 1040900 -330.31766 -330.31766 0.58126143 0.89914202 0.50880164 0.33584062 -330.31766 0 1041000 -330.31766 -330.31766 0.0060439142 -0.023041179 0.028298464 0.012874458 -330.31766 0 1041083 -330.31766 -330.31766 -0.0023103325 0.0015822782 0.0023809004 -0.010894176 -330.31766 0 Loop time of 0.365334 on 1 procs for 446 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317586549 -330.317661094 -330.317661094 Force two-norm initial, final = 0.143885 1.53753e-05 Force max component initial, final = 0.12661 1.34972e-05 Final line search alpha, max atom move = 1 1.34972e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30972 | 0.30972 | 0.30972 | 0.0 | 84.78 Neigh | 0.0090373 | 0.0090373 | 0.0090373 | 0.0 | 2.47 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 3.04 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.03497 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1041083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041083 -330.33132 -330.33132 -115.03136 -32.485413 -91.643751 -220.96491 -330.33132 0 1041100 -330.33165 -330.33165 22.194014 40.64633 -29.191944 55.127658 -330.33165 0 1041200 -330.33169 -330.33169 0.69961626 -1.1306741 4.2498498 -1.0203269 -330.33169 0 1041300 -330.33169 -330.33169 -0.033734999 -0.080799495 -0.18155504 0.16114954 -330.33169 0 1041400 -330.33169 -330.33169 -0.02040907 -0.057980631 0.030166028 -0.033412609 -330.33169 0 1041500 -330.33169 -330.33169 0.011291922 0.013205857 0.0062676204 0.014402288 -330.33169 0 1041600 -330.33169 -330.33169 0.00046887687 0.00030050278 0.00054670268 0.00055942514 -330.33169 0 1041700 -330.33169 -330.33169 9.1282825e-05 0.00011473401 0.00011316572 4.5948752e-05 -330.33169 0 1041800 -330.33169 -330.33169 1.5370915e-06 1.5911043e-06 1.5515832e-06 1.468587e-06 -330.33169 0 1041900 -330.33169 -330.33169 -1.3542537e-08 -1.3438846e-08 -1.2188551e-08 -1.5000214e-08 -330.33169 0 1041916 -330.33169 -330.33169 -9.7031147e-09 -1.073351e-08 -2.4436148e-09 -1.5932219e-08 -330.33169 0 Loop time of 0.710417 on 1 procs for 833 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.331321991 -330.331691104 -330.331691104 Force two-norm initial, final = 0.30758 2.69951e-11 Force max component initial, final = 0.273749 1.97383e-11 Final line search alpha, max atom move = 1 1.97383e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60187 | 0.60187 | 0.60187 | 0.0 | 84.72 Neigh | 0.016396 | 0.016396 | 0.016396 | 0.0 | 2.31 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 3.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.12 Other | | 0.06934 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041916 -330.35492 -330.35492 -145.99153 16.169708 -135.95054 -318.19376 -330.35492 0 1042000 -330.35571 -330.35571 -0.88002723 2.2044489 -2.4393415 -2.405189 -330.35571 0 1042100 -330.35573 -330.35573 -1.5130066 -0.93599989 -2.141243 -1.4617771 -330.35573 0 1042200 -330.35573 -330.35573 0.18987681 -0.27639087 0.59115059 0.25487073 -330.35573 0 1042300 -330.35573 -330.35573 -0.15162998 -0.40385491 -0.12690878 0.075873743 -330.35573 0 1042400 -330.35573 -330.35573 -0.010502838 -0.025166264 -0.015174024 0.0088317734 -330.35573 0 1042500 -330.35573 -330.35573 0.0004036373 0.00026324722 0.00034905425 0.00059861044 -330.35573 0 1042600 -330.35573 -330.35573 1.5432067e-07 0.00011083149 -2.1876448e-05 -8.8492078e-05 -330.35573 0 1042626 -330.35573 -330.35573 -3.7630555e-05 -3.2825819e-05 -4.2390385e-05 -3.7675462e-05 -330.35573 0 Loop time of 0.585079 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 = -330.354924964 -330.35572694 -330.35572694 Force two-norm initial, final = 0.44183 8.73248e-08 Force max component initial, final = 0.394166 5.25061e-08 Final line search alpha, max atom move = 1 5.25061e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48054 | 0.48054 | 0.48054 | 0.0 | 82.13 Neigh | 0.031257 | 0.031257 | 0.031257 | 0.0 | 5.34 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 3.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05419 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042626 -330.38595 -330.38595 -162.08955 85.609686 -175.39667 -396.48167 -330.38595 0 1042700 -330.38723 -330.38723 -6.0936126 -9.0586272 1.2599668 -10.482177 -330.38723 0 1042800 -330.38724 -330.38724 -0.073393196 0.00072820002 -0.2072312 -0.013676584 -330.38724 0 1042900 -330.38724 -330.38724 -0.027726186 -0.0084449135 -0.0097526294 -0.064981016 -330.38724 0 1043000 -330.38724 -330.38724 -0.0073558817 -0.026155194 -0.0029655408 0.0070530896 -330.38724 0 1043100 -330.38724 -330.38724 -3.5950123e-05 -0.00031530447 -0.00019365538 0.00040110948 -330.38724 0 1043200 -330.38724 -330.38724 -0.00011932476 -0.00012761736 -0.0001109519 -0.00011940501 -330.38724 0 1043300 -330.38724 -330.38724 -3.6722201e-07 7.3573075e-07 4.6846801e-06 -6.5220769e-06 -330.38724 0 1043400 -330.38724 -330.38724 2.0056766e-07 1.7563543e-07 2.1235457e-07 2.1371298e-07 -330.38724 0 1043461 -330.38724 -330.38724 -2.7363586e-09 -3.3788651e-09 3.504382e-10 -5.180649e-09 -330.38724 0 Loop time of 0.709789 on 1 procs for 835 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 = -330.385947496 -330.387244657 -330.387244657 Force two-norm initial, final = 0.56276 7.79636e-12 Force max component initial, final = 0.491086 6.41747e-12 Final line search alpha, max atom move = 1 6.41747e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59508 | 0.59508 | 0.59508 | 0.0 | 83.84 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 3.18 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 3.06 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.12 Other | | 0.0694 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1043461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043461 -330.42113 -330.42113 -176.25629 137.89879 -212.21432 -454.45332 -330.42113 0 1043500 -330.42275 -330.42275 12.345896 16.988616 13.205145 6.8439264 -330.42275 0 1043600 -330.42287 -330.42287 -3.0700417 -4.5230653 -1.4136021 -3.2734578 -330.42287 0 1043700 -330.42287 -330.42287 -0.74256917 -0.10062301 -1.7152905 -0.41179403 -330.42287 0 1043800 -330.42287 -330.42287 -0.70607733 -0.27185767 -0.89977798 -0.94659635 -330.42287 0 1043900 -330.42287 -330.42287 0.021670581 0.01222109 0.023729494 0.029061159 -330.42287 0 1044000 -330.42287 -330.42287 1.837208e-05 0.00030760119 -0.00028904677 3.6561819e-05 -330.42287 0 1044100 -330.42287 -330.42287 -1.0202858e-05 -9.2610746e-06 -1.1349172e-05 -9.9983282e-06 -330.42287 0 1044200 -330.42287 -330.42287 -9.6808229e-09 -1.1150882e-07 3.7868972e-08 4.459738e-08 -330.42287 0 1044300 -330.42287 -330.42287 -5.085716e-09 -8.8055956e-09 -5.7454009e-09 -7.0615158e-10 -330.42287 0 1044303 -330.42287 -330.42287 -1.5060203e-08 -5.4149089e-09 -1.9235165e-08 -2.0530536e-08 -330.42287 0 Loop time of 0.677554 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421127928 -330.422869261 -330.422869261 Force two-norm initial, final = 0.66102 3.55731e-11 Force max component initial, final = 0.562813 2.54297e-11 Final line search alpha, max atom move = 1 2.54297e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56899 | 0.56899 | 0.56899 | 0.0 | 83.98 Neigh | 0.02098 | 0.02098 | 0.02098 | 0.0 | 3.10 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 3.15 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06524 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1044303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044303 -330.45642 -330.45642 -182.01971 168.10465 -244.28785 -469.87592 -330.45642 0 1044400 -330.45834 -330.45834 2.0792188 10.044812 4.8970181 -8.7041737 -330.45834 0 1044500 -330.45835 -330.45835 -0.03405832 -0.035983548 -0.24397339 0.17778198 -330.45835 0 1044600 -330.45835 -330.45835 0.015222893 -0.030581656 -0.27278158 0.34903191 -330.45835 0 1044700 -330.45835 -330.45835 0.17939666 0.55175543 -0.12779337 0.11422792 -330.45835 0 1044800 -330.45835 -330.45835 0.069587953 0.13814984 0.04209625 0.028517769 -330.45835 0 1044900 -330.45835 -330.45835 0.078787888 0.071074253 0.066318607 0.098970803 -330.45835 0 1045000 -330.45835 -330.45835 0.035515889 0.060618971 0.024698852 0.021229843 -330.45835 0 1045100 -330.45835 -330.45835 -0.0065448922 -0.0076769173 -0.0065090448 -0.0054487144 -330.45835 0 1045200 -330.45835 -330.45835 -0.0004153617 -0.00050229444 -3.9478805e-05 -0.00070431184 -330.45835 0 1045300 -330.45835 -330.45835 3.7619223e-07 6.0984489e-07 -9.0621267e-08 6.0935307e-07 -330.45835 0 1045389 -330.45835 -330.45835 3.28354e-08 -1.6856872e-06 1.8765623e-06 -9.2368896e-08 -330.45835 0 Loop time of 0.894807 on 1 procs for 1086 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456420127 -330.458348301 -330.458348301 Force two-norm initial, final = 0.704507 3.1353e-09 Force max component initial, final = 0.581829 2.32365e-09 Final line search alpha, max atom move = 1 2.32365e-09 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75354 | 0.75354 | 0.75354 | 0.0 | 84.21 Neigh | 0.025461 | 0.025461 | 0.025461 | 0.0 | 2.85 Comm | 0.02739 | 0.02739 | 0.02739 | 0.0 | 3.06 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.12 Other | | 0.0871 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045389 -330.4864 -330.4864 -157.51904 192.44545 -260.73933 -404.26323 -330.4864 0 1045400 -330.48765 -330.48765 -260.37918 -360.88693 -212.31698 -207.93364 -330.48765 0 1045500 -330.488 -330.488 0.2600443 0.88017398 7.4345076 -7.5345487 -330.488 0 1045600 -330.488 -330.488 -0.35733813 0.30116216 -0.42186448 -0.95131206 -330.488 0 1045700 -330.488 -330.488 -0.54239348 -0.29376919 -1.646486 0.31307473 -330.488 0 1045800 -330.488 -330.488 -0.37046151 -0.16424112 -0.98125442 0.034111009 -330.488 0 1045900 -330.488 -330.488 -0.017068608 0.030181815 -0.039152567 -0.042235071 -330.488 0 1046000 -330.488 -330.488 -0.04920489 -0.057935175 -0.078168969 -0.011510527 -330.488 0 1046100 -330.488 -330.488 -5.2822002e-05 2.3636203e-05 -0.00011874372 -6.3358485e-05 -330.488 0 1046200 -330.488 -330.488 -5.0394673e-09 -2.0724634e-08 6.7615608e-09 -1.1553283e-09 -330.488 0 1046278 -330.488 -330.488 -5.1772096e-10 -7.6817646e-09 3.2044311e-09 2.9241707e-09 -330.488 0 Loop time of 0.749611 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486397868 -330.488001167 -330.488001167 Force two-norm initial, final = 0.654814 1.20594e-11 Force max component initial, final = 0.500509 9.50579e-12 Final line search alpha, max atom move = 1 9.50579e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62464 | 0.62464 | 0.62464 | 0.0 | 83.33 Neigh | 0.028173 | 0.028173 | 0.028173 | 0.0 | 3.76 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 3.10 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.0725 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046278 -330.50394 -330.50394 -91.949716 214.87692 -256.42325 -234.30282 -330.50394 0 1046300 -330.50456 -330.50456 12.797701 64.653943 -49.837427 23.576588 -330.50456 0 1046400 -330.50464 -330.50464 -0.17706683 -0.29504339 -0.43029542 0.19413831 -330.50464 0 1046500 -330.50464 -330.50464 -0.0083452617 -0.73685735 1.0043759 -0.29255436 -330.50464 0 1046600 -330.50464 -330.50464 0.027597106 0.1224604 0.0026250518 -0.042294136 -330.50464 0 1046700 -330.50464 -330.50464 -0.0013688145 0.032566137 -0.0087909272 -0.027881653 -330.50464 0 1046800 -330.50464 -330.50464 -0.0051505266 -0.005238014 -0.0075932412 -0.0026203246 -330.50464 0 1046900 -330.50464 -330.50464 0.00020485642 -0.0010947837 0.0012079783 0.00050137464 -330.50464 0 1047000 -330.50464 -330.50464 -1.0450685e-05 0.00020823273 -0.00023343032 -6.1544649e-06 -330.50464 0 1047100 -330.50464 -330.50464 1.0458546e-07 1.8755475e-07 3.1363382e-08 9.4838246e-08 -330.50464 0 1047136 -330.50464 -330.50464 -1.7351911e-08 -1.0954312e-08 -2.4483123e-08 -1.6618298e-08 -330.50464 0 Loop time of 0.765117 on 1 procs for 858 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 = -330.503942482 -330.504643854 -330.504643854 Force two-norm initial, final = 0.512068 4.12886e-11 Force max component initial, final = 0.317426 3.03136e-11 Final line search alpha, max atom move = 1 3.03136e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64192 | 0.64192 | 0.64192 | 0.0 | 83.90 Neigh | 0.019793 | 0.019793 | 0.019793 | 0.0 | 2.59 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 2.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.12 Other | | 0.08079 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1047136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047136 -330.50146 -330.50146 6.9786698 231.02893 -231.26886 21.175932 -330.50146 0 1047200 -330.50162 -330.50162 -0.69699805 -2.4689088 -0.60454883 0.98246346 -330.50162 0 1047300 -330.50162 -330.50162 -1.4752549 -3.0931846 -0.25817594 -1.0744041 -330.50162 0 1047400 -330.50163 -330.50163 -0.91023828 0.14986847 -1.3100429 -1.5705404 -330.50163 0 1047500 -330.50163 -330.50163 0.2620287 0.23439345 -0.078167934 0.62986058 -330.50163 0 1047600 -330.50163 -330.50163 0.76901906 0.54348351 1.374399 0.38917465 -330.50163 0 1047700 -330.50163 -330.50163 0.16577965 0.18035099 -0.12650917 0.44349712 -330.50163 0 1047800 -330.50163 -330.50163 0.18705947 0.062905498 0.31076171 0.18751121 -330.50163 0 1047900 -330.50163 -330.50163 0.0080837328 0.014254305 -0.12052602 0.13052291 -330.50163 0 1048000 -330.50163 -330.50163 0.072317746 0.07594566 0.063847947 0.077159631 -330.50163 0 1048100 -330.50163 -330.50163 -0.001723977 -0.017841331 -0.033472739 0.046142139 -330.50163 0 1048200 -330.50163 -330.50163 -0.0030854637 -0.002795034 -0.0060260617 -0.00043529539 -330.50163 0 1048300 -330.50163 -330.50163 -4.262206e-06 0.00010679147 -0.00049127151 0.00037169343 -330.50163 0 1048400 -330.50163 -330.50163 8.6039771e-05 9.213711e-05 0.00022946489 -6.3482686e-05 -330.50163 0 1048500 -330.50163 -330.50163 -6.270281e-06 -4.9892926e-06 -9.7401027e-06 -4.0814477e-06 -330.50163 0 1048600 -330.50163 -330.50163 -9.2796055e-09 -5.6426465e-09 -9.2449914e-09 -1.2951179e-08 -330.50163 0 1048677 -330.50163 -330.50163 -1.2891238e-09 7.4844346e-10 -2.1084824e-09 -2.5073326e-09 -330.50163 0 Loop time of 1.25411 on 1 procs for 1541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.501459845 -330.501627971 -330.501627971 Force two-norm initial, final = 0.406411 7.07891e-12 Force max component initial, final = 0.286264 3.10352e-12 Final line search alpha, max atom move = 1 3.10352e-12 Iterations, force evaluations = 1541 3082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 86.18 Neigh | 0.0075722 | 0.0075722 | 0.0075722 | 0.0 | 0.60 Comm | 0.037246 | 0.037246 | 0.037246 | 0.0 | 2.97 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.13 Other | | 0.1265 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048677 -330.47276 -330.47276 171.1399 283.2466 -198.86285 429.03596 -330.47276 0 1048700 -330.47432 -330.47432 10.650395 10.704876 15.766091 5.4802168 -330.47432 0 1048800 -330.47449 -330.47449 5.4053979 2.3471116 13.549252 0.31983042 -330.47449 0 1048900 -330.47449 -330.47449 0.28888765 0.5036019 0.49129934 -0.1282383 -330.47449 0 1049000 -330.47449 -330.47449 0.0049036417 -0.0054995783 0.022948627 -0.002738124 -330.47449 0 1049100 -330.47449 -330.47449 -0.068490593 -0.040309336 -0.091932653 -0.073229788 -330.47449 0 1049200 -330.47449 -330.47449 0.014054751 0.028142955 0.0048087583 0.0092125381 -330.47449 0 1049300 -330.47449 -330.47449 0.015683765 0.043303653 -0.02391411 0.027661752 -330.47449 0 1049400 -330.47449 -330.47449 -0.010385497 -0.0032143125 -0.011481174 -0.016461004 -330.47449 0 1049500 -330.47449 -330.47449 -6.3512774e-05 -8.3987467e-05 -9.5574916e-05 -1.0975939e-05 -330.47449 0 1049571 -330.47449 -330.47449 2.344486e-05 1.6408537e-05 6.3864391e-06 4.7539603e-05 -330.47449 0 Loop time of 0.732125 on 1 procs for 894 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 = -330.472760024 -330.474493965 -330.474493965 Force two-norm initial, final = 0.698923 1.19004e-07 Force max component initial, final = 0.531061 5.88357e-08 Final line search alpha, max atom move = 1 5.88357e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60773 | 0.60773 | 0.60773 | 0.0 | 83.01 Neigh | 0.030132 | 0.030132 | 0.030132 | 0.0 | 4.12 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 3.14 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.12 Other | | 0.07016 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1049571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049571 -330.41391 -330.41391 380.01046 339.25731 -162.05139 962.82547 -330.41391 0 1049600 -330.42042 -330.42042 28.902755 44.776038 15.64393 26.288297 -330.42042 0 1049700 -330.4208 -330.4208 4.5505204 5.9943439 8.1012696 -0.44405222 -330.4208 0 1049800 -330.42081 -330.42081 0.48361815 -0.26279761 0.32071164 1.3929404 -330.42081 0 1049900 -330.42081 -330.42081 0.56412704 1.4124773 0.44203266 -0.16212879 -330.42081 0 1050000 -330.42081 -330.42081 0.15805822 0.44570791 -0.061310307 0.089777071 -330.42081 0 1050100 -330.42081 -330.42081 0.44015964 0.20610689 0.3656573 0.74871474 -330.42081 0 1050155 -330.42081 -330.42081 -0.069982002 -0.073186956 -0.047782632 -0.088976417 -330.42081 0 Loop time of 0.516813 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413909298 -330.420807092 -330.420807092 Force two-norm initial, final = 1.32233 0.000178424 Force max component initial, final = 1.19194 0.000110119 Final line search alpha, max atom move = 1 0.000110119 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42028 | 0.42028 | 0.42028 | 0.0 | 81.32 Neigh | 0.029311 | 0.029311 | 0.029311 | 0.0 | 5.67 Comm | 0.016665 | 0.016665 | 0.016665 | 0.0 | 3.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04981 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050155 -330.33327 -330.33327 486.61067 294.22262 -114.73202 1280.3414 -330.33327 0 1050200 -330.34419 -330.34419 -85.683727 -68.82341 -137.29424 -50.933534 -330.34419 0 1050300 -330.34454 -330.34454 -1.6661951 -1.5784993 -2.4680185 -0.9520674 -330.34454 0 1050400 -330.34455 -330.34455 -1.7177673 -0.47780243 -3.5868026 -1.088697 -330.34455 0 1050500 -330.34455 -330.34455 -0.48707479 -0.54431292 -1.1968373 0.27992582 -330.34455 0 1050600 -330.34455 -330.34455 0.040403419 0.25070674 -0.068984047 -0.06051244 -330.34455 0 1050700 -330.34455 -330.34455 0.0034101297 0.0053187064 0.0091342206 -0.0042225379 -330.34455 0 1050755 -330.34455 -330.34455 0.0068767597 0.0068073264 -0.00147628 0.015299233 -330.34455 0 Loop time of 0.533406 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333266731 -330.344545909 -330.344545909 Force two-norm initial, final = 1.69242 2.08929e-05 Force max component initial, final = 1.58545 1.89387e-05 Final line search alpha, max atom move = 1 1.89387e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42278 | 0.42278 | 0.42278 | 0.0 | 79.26 Neigh | 0.043342 | 0.043342 | 0.043342 | 0.0 | 8.13 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 3.28 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.04908 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050755 -330.23986 -330.23986 524.003 211.45003 -69.900513 1430.4595 -330.23986 0 1050800 -330.25315 -330.25315 -6.1568699 -0.5146113 -1.4997877 -16.456211 -330.25315 0 1050900 -330.25343 -330.25343 5.9634992 1.9424774 7.4227913 8.5252289 -330.25343 0 1051000 -330.25343 -330.25343 -6.3705846 -2.4330531 -9.3065647 -7.3721361 -330.25343 0 1051100 -330.25343 -330.25343 -0.021934396 -0.043157234 0.0085056264 -0.031151579 -330.25343 0 1051200 -330.25343 -330.25343 0.11859897 -0.016785971 0.23279508 0.1397878 -330.25343 0 1051300 -330.25343 -330.25343 0.016609266 0.021857784 0.0034675725 0.024502442 -330.25343 0 1051400 -330.25343 -330.25343 0.10118005 0.14982655 -0.038295974 0.19200957 -330.25343 0 1051500 -330.25343 -330.25343 0.01929824 0.016474468 0.005585698 0.035834553 -330.25343 0 1051600 -330.25343 -330.25343 0.0022398953 -4.7076259e-05 -0.00073333783 0.0075000998 -330.25343 0 1051700 -330.25343 -330.25343 0.00034653218 0.00034561288 0.00032235324 0.00037163041 -330.25343 0 1051800 -330.25343 -330.25343 1.1450432e-05 2.6252923e-05 1.3979691e-05 -5.8813183e-06 -330.25343 0 1051900 -330.25343 -330.25343 -6.6276812e-09 -5.4650701e-08 -4.8265507e-08 8.3033164e-08 -330.25343 0 1052000 -330.25343 -330.25343 1.4227834e-09 1.2209082e-09 4.6111976e-09 -1.5637556e-09 -330.25343 0 1052023 -330.25343 -330.25343 -7.4362442e-10 -2.5208802e-09 -9.7879003e-10 1.268797e-09 -330.25343 0 Loop time of 1.05193 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239863438 -330.25343396 -330.25343396 Force two-norm initial, final = 1.86115 3.99975e-12 Force max component initial, final = 1.77192 3.12438e-12 Final line search alpha, max atom move = 1 3.12438e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88 | 0.88 | 0.88 | 0.0 | 83.65 Neigh | 0.035553 | 0.035553 | 0.035553 | 0.0 | 3.38 Comm | 0.032541 | 0.032541 | 0.032541 | 0.0 | 3.09 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.12 Other | | 0.1023 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052023 -330.14127 -330.14127 532.73661 139.41218 -28.027427 1486.8251 -330.14127 0 1052100 -330.15522 -330.15522 -2.3717682 -2.4225815 -5.4957035 0.80298033 -330.15522 0 1052200 -330.15542 -330.15542 -4.1833819 0.47683442 -5.1705904 -7.8563898 -330.15542 0 1052300 -330.15542 -330.15542 0.57780748 0.30214447 1.1966062 0.23467178 -330.15542 0 1052400 -330.15542 -330.15542 0.03382363 0.0086290336 0.10494642 -0.012104558 -330.15542 0 1052422 -330.15542 -330.15542 0.018113811 0.055542403 0.056859041 -0.05806001 -330.15542 0 Loop time of 0.364904 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.141266552 -330.155423879 -330.155423879 Force two-norm initial, final = 1.92116 0.000138511 Force max component initial, final = 1.8424 7.19233e-05 Final line search alpha, max atom move = 1 7.19233e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2837 | 0.2837 | 0.2837 | 0.0 | 77.75 Neigh | 0.03476 | 0.03476 | 0.03476 | 0.0 | 9.53 Comm | 0.012283 | 0.012283 | 0.012283 | 0.0 | 3.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.03365 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 89 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 : 1052422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052422 -330.04399 -330.04399 528.0827 91.873714 8.0000691 1484.3743 -330.04399 0 1052500 -330.0575 -330.0575 -25.883757 -46.316021 -28.050358 -3.2848922 -330.0575 0 1052600 -330.05759 -330.05759 0.2352995 0.45416572 0.50955306 -0.25782028 -330.05759 0 1052700 -330.05759 -330.05759 0.8079105 1.3021595 -0.043570704 1.1651427 -330.05759 0 1052800 -330.05759 -330.05759 1.3015055 0.98548052 1.3915207 1.5275153 -330.05759 0 1052900 -330.05759 -330.05759 -0.21905721 -0.25154212 -0.34604479 -0.059584717 -330.05759 0 1053000 -330.05759 -330.05759 -0.20277574 -0.19567594 -0.2380594 -0.17459189 -330.05759 0 1053100 -330.05759 -330.05759 -0.07592391 -0.063472686 -0.033035986 -0.13126306 -330.05759 0 1053200 -330.05759 -330.05759 0.0020752233 0.0028596023 0.0032301729 0.00013589473 -330.05759 0 1053300 -330.05759 -330.05759 5.6781617e-07 5.3624818e-07 7.1346001e-07 4.5374033e-07 -330.05759 0 1053367 -330.05759 -330.05759 -1.0406009e-07 -7.581854e-08 -4.593652e-08 -1.9042522e-07 -330.05759 0 Loop time of 0.791669 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 = -330.043989013 -330.057593239 -330.057593239 Force two-norm initial, final = 1.91222 2.60834e-10 Force max component initial, final = 1.84005 2.35996e-10 Final line search alpha, max atom move = 1 2.35996e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64868 | 0.64868 | 0.64868 | 0.0 | 81.94 Neigh | 0.041995 | 0.041995 | 0.041995 | 0.0 | 5.30 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 3.17 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.07483 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053367 -329.95306 -329.95306 505.02941 56.92638 32.230969 1425.9309 -329.95306 0 1053400 -329.96465 -329.96465 -9.0269884 -2.410207 -44.748866 20.078107 -329.96465 0 1053500 -329.96518 -329.96518 -0.10961143 -4.500409 -1.2971645 5.4687393 -329.96518 0 1053600 -329.96518 -329.96518 -1.6136854 -2.9960999 -3.2343149 1.3893587 -329.96518 0 1053700 -329.96518 -329.96518 -0.68004748 -1.6928687 0.29794486 -0.64521858 -329.96518 0 1053800 -329.96518 -329.96518 -0.071740625 0.15075445 -0.16523586 -0.20074046 -329.96518 0 1053900 -329.96518 -329.96518 0.2484369 0.18522344 0.2225365 0.33755075 -329.96518 0 1054000 -329.96518 -329.96518 -0.01799801 0.026129428 -0.074366023 -0.0057574354 -329.96518 0 1054100 -329.96518 -329.96518 0.00052853649 0.016364258 -0.04581527 0.031036622 -329.96518 0 1054200 -329.96518 -329.96518 0.00034391329 0.00050309956 0.0005814236 -5.2783304e-05 -329.96518 0 1054266 -329.96518 -329.96518 -0.00010979764 0.00022561853 -0.0001598151 -0.00039519635 -329.96518 0 Loop time of 0.802176 on 1 procs for 899 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 = -329.953059144 -329.965182813 -329.965182813 Force two-norm initial, final = 1.83404 6.19702e-07 Force max component initial, final = 1.76829 4.8999e-07 Final line search alpha, max atom move = 1 4.8999e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63889 | 0.63889 | 0.63889 | 0.0 | 79.64 Neigh | 0.035871 | 0.035871 | 0.035871 | 0.0 | 4.47 Comm | 0.041828 | 0.041828 | 0.041828 | 0.0 | 5.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.11 Other | | 0.08452 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054266 -329.87115 -329.87115 456.27897 18.160614 39.64971 1311.0266 -329.87115 0 1054300 -329.88088 -329.88088 24.954328 28.614262 -2.3598655 48.608587 -329.88088 0 1054400 -329.88116 -329.88116 -0.90242886 0.46602071 11.607932 -14.781239 -329.88116 0 1054500 -329.88119 -329.88119 2.0400797 3.1424795 0.5078834 2.4698763 -329.88119 0 1054600 -329.88119 -329.88119 -1.1998466 0.91244973 -0.15511327 -4.3568762 -329.88119 0 1054700 -329.88119 -329.88119 0.0009031399 0.010842961 -0.024803529 0.016669987 -329.88119 0 1054792 -329.88119 -329.88119 -0.010013954 -0.0055556136 -0.000841392 -0.023644856 -329.88119 0 Loop time of 0.469336 on 1 procs for 526 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871147853 -329.881186856 -329.881186856 Force two-norm initial, final = 1.68454 3.02726e-05 Force max component initial, final = 1.62644 2.93289e-05 Final line search alpha, max atom move = 1 2.93289e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36716 | 0.36716 | 0.36716 | 0.0 | 78.23 Neigh | 0.048613 | 0.048613 | 0.048613 | 0.0 | 10.36 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 3.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.10 Other | | 0.03849 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054792 -329.89136 -329.89136 -51.545205 -19.277969 23.416045 -158.77369 -329.89136 0 1054800 -329.89147 -329.89147 -2.0317547 -8.5425036 -3.1984176 5.645657 -329.89147 0 1054900 -329.89151 -329.89151 1.0831573 2.4775051 0.57560167 0.19636518 -329.89151 0 1055000 -329.89151 -329.89151 0.24970427 0.13165253 -0.1901822 0.80764248 -329.89151 0 1055100 -329.89151 -329.89151 0.037010762 0.035263036 0.046766927 0.029002324 -329.89151 0 1055200 -329.89151 -329.89151 8.5300315e-06 -3.3459956e-05 -4.1154289e-05 0.00010020434 -329.89151 0 1055300 -329.89151 -329.89151 9.1166072e-08 9.610632e-08 6.0849823e-08 1.1654207e-07 -329.89151 0 1055375 -329.89151 -329.89151 -1.1089473e-08 -4.1872888e-09 -2.0121917e-08 -8.9592145e-09 -329.89151 0 Loop time of 0.444777 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 = -329.891357274 -329.891509632 -329.891509632 Force two-norm initial, final = 0.206547 3.03054e-11 Force max component initial, final = 0.197043 2.49699e-11 Final line search alpha, max atom move = 1 2.49699e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37516 | 0.37516 | 0.37516 | 0.0 | 84.35 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 2.86 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 3.06 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.12 Other | | 0.04265 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1055375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055375 -329.80935 -329.80935 396.67129 -20.073703 44.436889 1165.6507 -329.80935 0 1055400 -329.81682 -329.81682 -102.24047 -219.40276 -7.667988 -79.650674 -329.81682 0 1055500 -329.81718 -329.81718 4.8170108 5.7225381 8.9781732 -0.24967887 -329.81718 0 1055600 -329.81719 -329.81719 0.52184429 0.63112335 -0.043282621 0.97769213 -329.81719 0 1055700 -329.81719 -329.81719 0.8120177 2.1387725 0.6728201 -0.37553949 -329.81719 0 1055800 -329.81719 -329.81719 -0.010983203 -0.09122018 -0.49029969 0.54857026 -329.81719 0 1055900 -329.81719 -329.81719 0.0028215809 0.0025235655 0.002569584 0.0033715933 -329.81719 0 1056000 -329.81719 -329.81719 0.00053674883 0.00080354802 0.00063679117 0.0001699073 -329.81719 0 1056074 -329.81719 -329.81719 -2.228902e-05 -7.5709422e-05 -8.5262101e-05 9.4104461e-05 -329.81719 0 Loop time of 0.573044 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 = -329.809354876 -329.817186536 -329.817186536 Force two-norm initial, final = 1.49763 2.44393e-07 Force max component initial, final = 1.44654 1.16767e-07 Final line search alpha, max atom move = 1 1.16767e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47339 | 0.47339 | 0.47339 | 0.0 | 82.61 Neigh | 0.026721 | 0.026721 | 0.026721 | 0.0 | 4.66 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.14 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.0541 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 75 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 : 1056074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056074 -329.74702 -329.74702 331.77259 -48.02271 37.628581 1005.7119 -329.74702 0 1056100 -329.7525 -329.7525 -6.4955219 -8.7512159 4.8755762 -15.610926 -329.7525 0 1056200 -329.75276 -329.75276 -3.0089871 -6.7244556 -2.8768839 0.57437829 -329.75276 0 1056300 -329.75276 -329.75276 -0.41503763 -0.41999196 -0.25109739 -0.57402355 -329.75276 0 1056400 -329.75276 -329.75276 0.47603551 1.0582429 0.028744063 0.34111957 -329.75276 0 1056500 -329.75276 -329.75276 -0.082737063 -0.079987401 -0.074478429 -0.093745358 -329.75276 0 1056551 -329.75276 -329.75276 0.0027929649 0.0035906803 0.0088840767 -0.0040958622 -329.75276 0 Loop time of 0.378192 on 1 procs for 477 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.747023822 -329.752763918 -329.752763918 Force two-norm initial, final = 1.293 2.48183e-05 Force max component initial, final = 1.24847 1.10311e-05 Final line search alpha, max atom move = 1 1.10311e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30669 | 0.30669 | 0.30669 | 0.0 | 81.09 Neigh | 0.023934 | 0.023934 | 0.023934 | 0.0 | 6.33 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 3.21 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.04 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.11 Other | | 0.03488 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056551 -329.69429 -329.69429 270.36913 -59.693186 31.3798 839.42079 -329.69429 0 1056600 -329.69815 -329.69815 -24.510858 -29.457049 -25.873812 -18.201713 -329.69815 0 1056700 -329.69823 -329.69823 -0.17814427 7.089199 -0.91166951 -6.7119623 -329.69823 0 1056800 -329.69823 -329.69823 0.55776993 1.57954 -0.47251234 0.56628215 -329.69823 0 1056900 -329.69823 -329.69823 0.043784144 -0.038065027 0.049756308 0.11966115 -329.69823 0 1056968 -329.69823 -329.69823 -0.0093666583 -0.022706248 -0.010631598 0.0052378718 -329.69823 0 Loop time of 0.363047 on 1 procs for 417 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 = -329.694293809 -329.698228378 -329.698228378 Force two-norm initial, final = 1.0803 4.10943e-05 Force max component initial, final = 1.04233 2.82049e-05 Final line search alpha, max atom move = 1 2.82049e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29243 | 0.29243 | 0.29243 | 0.0 | 80.55 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 6.69 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 3.25 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.13 Other | | 0.03401 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056968 -329.65117 -329.65117 206.64774 -58.309936 19.375253 658.8779 -329.65117 0 1057000 -329.65356 -329.65356 -90.651721 -83.38596 -136.87079 -51.698413 -329.65356 0 1057100 -329.65365 -329.65365 -2.2208935 -1.4131562 -1.0408964 -4.2086279 -329.65365 0 1057200 -329.65366 -329.65366 0.37972901 0.1115029 0.0088237566 1.0188604 -329.65366 0 1057300 -329.65366 -329.65366 -0.14676004 0.1798259 -0.2581676 -0.36193842 -329.65366 0 1057400 -329.65366 -329.65366 -0.01392267 0.0044088765 -0.015918844 -0.030258043 -329.65366 0 1057500 -329.65366 -329.65366 0.0008832367 0.00013570887 0.00052950012 0.0019845011 -329.65366 0 1057599 -329.65366 -329.65366 4.6322698e-06 -5.2828386e-06 -7.2334094e-06 2.6413057e-05 -329.65366 0 Loop time of 0.534527 on 1 procs for 631 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.651169145 -329.653656973 -329.653656973 Force two-norm initial, final = 0.848961 3.84256e-08 Force max component initial, final = 0.818326 3.28028e-08 Final line search alpha, max atom move = 1 3.28028e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44645 | 0.44645 | 0.44645 | 0.0 | 83.52 Neigh | 0.018469 | 0.018469 | 0.018469 | 0.0 | 3.46 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.13 Other | | 0.05233 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1057599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057599 -329.61799 -329.61799 155.22929 -35.299791 10.046971 490.94068 -329.61799 0 1057600 -329.6181 -329.6181 -164.79021 -230.99876 -207.60636 -55.765502 -329.6181 0 1057700 -329.61938 -329.61938 -2.9846166 -1.974877 2.57348 -9.5524526 -329.61938 0 1057800 -329.61939 -329.61939 0.24159257 0.36021063 0.39698509 -0.032418019 -329.61939 0 1057900 -329.61939 -329.61939 0.54828434 0.57774327 -0.057889499 1.1249993 -329.61939 0 1058000 -329.61939 -329.61939 0.34253556 0.49708514 0.13478504 0.39573649 -329.61939 0 1058100 -329.61939 -329.61939 0.0038627842 0.0010735228 0.011099648 -0.00058481835 -329.61939 0 1058200 -329.61939 -329.61939 0.0064110988 0.0083637884 0.00014309821 0.01072641 -329.61939 0 1058300 -329.61939 -329.61939 0.00023178583 -8.4097474e-05 0.0002868187 0.00049263626 -329.61939 0 1058400 -329.61939 -329.61939 9.7652506e-09 -7.5701602e-07 -2.0662799e-07 9.9293976e-07 -329.61939 0 1058500 -329.61939 -329.61939 -2.4812807e-07 -1.6463561e-07 -3.1161343e-07 -2.6813516e-07 -329.61939 0 1058576 -329.61939 -329.61939 6.4625508e-09 3.6721289e-09 1.2279511e-08 3.4360123e-09 -329.61939 0 Loop time of 0.867388 on 1 procs for 977 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.617991657 -329.619386257 -329.619386257 Force two-norm initial, final = 0.631793 1.76948e-11 Force max component initial, final = 0.609861 1.52559e-11 Final line search alpha, max atom move = 1 1.52559e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73854 | 0.73854 | 0.73854 | 0.0 | 85.15 Neigh | 0.027454 | 0.027454 | 0.027454 | 0.0 | 3.17 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 2.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.11 Other | | 0.07573 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058576 -329.59546 -329.59546 108.96068 -3.0484664 3.4271441 326.50335 -329.59546 0 1058600 -329.59606 -329.59606 3.3097119 7.3451899 1.5209203 1.0630256 -329.59606 0 1058700 -329.59609 -329.59609 -3.4143378 -1.1408295 -7.6575913 -1.4445926 -329.59609 0 1058800 -329.59609 -329.59609 -0.73363396 -1.6366535 0.54777058 -1.1120189 -329.59609 0 1058900 -329.59609 -329.59609 -0.078887571 0.063084822 -0.10357867 -0.19616886 -329.59609 0 1059000 -329.59609 -329.59609 0.016966918 0.040574568 -0.0032452527 0.013571438 -329.59609 0 1059100 -329.5961 -329.5961 0.027799634 -0.016289741 0.053326946 0.046361697 -329.5961 0 1059200 -329.5961 -329.5961 0.020636744 0.014963574 0.035353436 0.011593221 -329.5961 0 1059300 -329.5961 -329.5961 0.0021027954 0.0025842944 0.0025300497 0.001194042 -329.5961 0 1059400 -329.5961 -329.5961 -0.00156601 -0.002214062 -0.0013638237 -0.0011201441 -329.5961 0 1059500 -329.5961 -329.5961 -0.00017443096 -0.00034477031 -0.00020798775 2.9465185e-05 -329.5961 0 1059600 -329.5961 -329.5961 -3.4045202e-05 -9.1073047e-05 -5.0043704e-05 3.8981143e-05 -329.5961 0 1059700 -329.5961 -329.5961 -9.0851099e-09 4.9743665e-07 -7.4819896e-07 2.2350698e-07 -329.5961 0 1059750 -329.5961 -329.5961 7.1884075e-09 8.8854852e-09 1.4176178e-08 -1.4964407e-09 -329.5961 0 Loop time of 1.08126 on 1 procs for 1174 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.595464556 -329.596095001 -329.596095001 Force two-norm initial, final = 0.419325 4.37024e-11 Force max component initial, final = 0.405649 1.76144e-11 Final line search alpha, max atom move = 1 1.76144e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92831 | 0.92831 | 0.92831 | 0.0 | 85.85 Neigh | 0.022505 | 0.022505 | 0.022505 | 0.0 | 2.08 Comm | 0.028081 | 0.028081 | 0.028081 | 0.0 | 2.60 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.11 Other | | 0.101 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059750 -329.58441 -329.58441 57.762451 12.617598 0.10681983 160.56294 -329.58441 0 1059800 -329.58458 -329.58458 0.41395164 0.56232753 0.63961752 0.039909882 -329.58458 0 1059900 -329.58458 -329.58458 0.25355732 0.41696425 0.048069003 0.29563871 -329.58458 0 1060000 -329.58458 -329.58458 0.20522393 0.083183239 0.36023103 0.17225752 -329.58458 0 1060100 -329.58458 -329.58458 0.1458199 0.28696932 -0.0046271493 0.15511753 -329.58458 0 1060200 -329.58458 -329.58458 0.1029644 -0.024495582 0.11920949 0.2141793 -329.58458 0 1060300 -329.58458 -329.58458 0.038240401 0.016052518 0.0023334902 0.096335196 -329.58458 0 1060400 -329.58458 -329.58458 0.069567014 0.024233204 0.005372482 0.17909536 -329.58458 0 1060428 -329.58458 -329.58458 0.026370221 0.063524952 -0.0044475677 0.020033281 -329.58458 0 Loop time of 0.54765 on 1 procs for 678 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584413855 -329.584578046 -329.584578046 Force two-norm initial, final = 0.207269 9.29526e-05 Force max component initial, final = 0.199504 7.8935e-05 Final line search alpha, max atom move = 1 7.8935e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4668 | 0.4668 | 0.4668 | 0.0 | 85.24 Neigh | 0.0096905 | 0.0096905 | 0.0096905 | 0.0 | 1.77 Comm | 0.016524 | 0.016524 | 0.016524 | 0.0 | 3.02 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.12 Other | | 0.05385 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1060428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060428 -329.58529 -329.58529 -4.7779288 -0.23498286 -1.2789708 -12.819833 -329.58529 0 1060500 -329.5853 -329.5853 0.54398875 0.62811441 1.1664313 -0.16257951 -329.5853 0 1060600 -329.5853 -329.5853 0.16080408 0.12941412 0.051020923 0.3019772 -329.5853 0 1060700 -329.5853 -329.5853 0.11599868 0.058959528 0.25614831 0.03288819 -329.5853 0 1060800 -329.5853 -329.5853 0.038274842 0.051669233 0.092555221 -0.029399928 -329.5853 0 1060900 -329.5853 -329.5853 0.075696316 0.091957389 0.13543103 -0.00029947175 -329.5853 0 1061000 -329.5853 -329.5853 0.012056827 -0.0048407693 0.02077246 0.02023879 -329.5853 0 1061100 -329.5853 -329.5853 0.0046602419 0.0099067105 0.0037616679 0.00031234721 -329.5853 0 1061200 -329.5853 -329.5853 -0.00027400865 -0.00029725487 -0.00028312184 -0.00024164925 -329.5853 0 1061276 -329.5853 -329.5853 -9.9175379e-07 1.126169e-05 -1.466088e-05 4.2392814e-07 -329.5853 0 Loop time of 0.734824 on 1 procs for 848 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585289907 -329.585304856 -329.585304856 Force two-norm initial, final = 0.02306 2.52983e-08 Force max component initial, final = 0.0159298 1.82175e-08 Final line search alpha, max atom move = 1 1.82175e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63997 | 0.63997 | 0.63997 | 0.0 | 87.09 Neigh | 0.0028605 | 0.0028605 | 0.0028605 | 0.0 | 0.39 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 2.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Other | | 0.07025 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061276 -329.59805 -329.59805 -65.119551 -11.933356 -2.9309391 -180.49436 -329.59805 0 1061300 -329.59825 -329.59825 -2.613892 -2.9204197 -1.1868555 -3.7344007 -329.59825 0 1061400 -329.59826 -329.59826 0.13484167 0.19834546 0.12012174 0.086057822 -329.59826 0 1061500 -329.59826 -329.59826 0.49852315 0.44481689 0.99882282 0.051929751 -329.59826 0 1061600 -329.59826 -329.59826 0.099744536 0.19731792 -0.031552654 0.13346834 -329.59826 0 1061700 -329.59826 -329.59826 0.25900434 0.10109858 0.1648219 0.51109255 -329.59826 0 1061800 -329.59826 -329.59826 0.050570253 0.0046257318 0.046107626 0.1009774 -329.59826 0 1061900 -329.59826 -329.59826 0.033737581 0.037493686 0.066777624 -0.003058566 -329.59826 0 1062000 -329.59826 -329.59826 0.00087124563 -0.0086536159 -0.0035600864 0.014827439 -329.59826 0 1062100 -329.59826 -329.59826 0.0017356161 -0.0029940388 0.0022092593 0.0059916279 -329.59826 0 1062200 -329.59826 -329.59826 0.0044297177 0.0022395995 0.013512351 -0.0024627975 -329.59826 0 1062300 -329.59826 -329.59826 0.00022391948 0.00022304105 -2.3692256e-05 0.00047240964 -329.59826 0 1062400 -329.59826 -329.59826 4.9630052e-06 3.0889001e-05 1.7879434e-05 -3.3879419e-05 -329.59826 0 1062482 -329.59826 -329.59826 1.1146008e-08 1.4621274e-08 -5.008645e-08 6.8903199e-08 -329.59826 0 Loop time of 1.10483 on 1 procs for 1206 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 = -329.598049921 -329.598256882 -329.598256882 Force two-norm initial, final = 0.232528 5.64715e-10 Force max component initial, final = 0.22428 1.3667e-10 Final line search alpha, max atom move = 1 1.3667e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96506 | 0.96506 | 0.96506 | 0.0 | 87.35 Neigh | 0.0073195 | 0.0073195 | 0.0073195 | 0.0 | 0.66 Comm | 0.028257 | 0.028257 | 0.028257 | 0.0 | 2.56 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.11 Other | | 0.1027 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1062482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062482 -329.62224 -329.62224 -111.59821 4.6894641 -6.6684716 -332.81563 -329.62224 0 1062500 -329.62288 -329.62288 12.69403 7.1950728 22.164462 8.7225545 -329.62288 0 1062600 -329.62293 -329.62293 1.7151721 4.5095842 -0.08613023 0.72206242 -329.62293 0 1062700 -329.62293 -329.62293 -0.30281877 -0.43756722 -0.6436489 0.17275983 -329.62293 0 1062800 -329.62293 -329.62293 -0.28471014 0.11803623 -0.58575229 -0.38641436 -329.62293 0 1062900 -329.62293 -329.62293 -0.22168788 -0.40673532 0.0092768127 -0.26760512 -329.62293 0 1063000 -329.62293 -329.62293 -0.0059463242 -0.003259562 -0.0052679398 -0.0093114706 -329.62293 0 1063100 -329.62293 -329.62293 -0.0059248399 -0.0097395413 0.0028222562 -0.010857235 -329.62293 0 1063200 -329.62293 -329.62293 -0.00056294706 -0.00047960829 -0.00062416862 -0.00058506426 -329.62293 0 1063300 -329.62293 -329.62293 -0.00015921914 0.00042418335 -0.00096664181 6.4801042e-05 -329.62293 0 1063302 -329.62293 -329.62293 -0.00012057988 -9.833597e-05 -9.2026032e-05 -0.00017137765 -329.62293 0 Loop time of 0.78632 on 1 procs for 820 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 = -329.622238548 -329.622933206 -329.622933206 Force two-norm initial, final = 0.427482 3.23614e-07 Force max component initial, final = 0.413528 2.12943e-07 Final line search alpha, max atom move = 1 2.12943e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66325 | 0.66325 | 0.66325 | 0.0 | 84.35 Neigh | 0.037326 | 0.037326 | 0.037326 | 0.0 | 4.75 Comm | 0.021297 | 0.021297 | 0.021297 | 0.0 | 2.71 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.11 Other | | 0.06345 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063302 -329.65713 -329.65713 -151.08984 35.131022 -12.663724 -475.73681 -329.65713 0 1063400 -329.65857 -329.65857 -4.8229169 -1.0139101 -7.9317508 -5.5230898 -329.65857 0 1063500 -329.65857 -329.65857 -2.1665993 -0.18095653 -3.5947848 -2.7240564 -329.65857 0 1063600 -329.65858 -329.65858 -1.9289994 -3.6746179 -1.5609862 -0.55139395 -329.65858 0 1063700 -329.65858 -329.65858 0.18192591 0.24843756 0.58535063 -0.28801045 -329.65858 0 1063800 -329.65858 -329.65858 0.12248737 0.16373528 0.081125097 0.12260173 -329.65858 0 1063900 -329.65858 -329.65858 0.0005712219 0.0026949759 0.0010474094 -0.0020287196 -329.65858 0 1064000 -329.65858 -329.65858 8.784939e-05 -0.00022642841 4.9397869e-05 0.00044057871 -329.65858 0 1064100 -329.65858 -329.65858 -5.4803963e-06 -4.1932362e-06 -5.3668107e-06 -6.8811421e-06 -329.65858 0 1064172 -329.65858 -329.65858 -2.0510858e-08 -1.3071813e-08 -2.0342829e-08 -2.8117932e-08 -329.65858 0 Loop time of 0.7184 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.657131656 -329.658580562 -329.658580562 Force two-norm initial, final = 0.612529 4.77263e-11 Force max component initial, final = 0.591048 3.49349e-11 Final line search alpha, max atom move = 1 3.49349e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59742 | 0.59742 | 0.59742 | 0.0 | 83.16 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 4.11 Comm | 0.022026 | 0.022026 | 0.022026 | 0.0 | 3.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.12 Other | | 0.06841 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064172 -329.70219 -329.70219 -195.57968 53.311669 -20.925843 -619.12486 -329.70219 0 1064200 -329.70458 -329.70458 19.857389 44.373548 -15.031389 30.230009 -329.70458 0 1064300 -329.70469 -329.70469 0.039959094 2.5654817 0.3254555 -2.7710599 -329.70469 0 1064400 -329.7047 -329.7047 0.076646152 0.091511237 0.054566188 0.083861031 -329.7047 0 1064500 -329.7047 -329.7047 0.40287884 0.91875336 0.28522599 0.0046571539 -329.7047 0 1064600 -329.7047 -329.7047 0.03969861 -0.059371497 0.11155329 0.06691404 -329.7047 0 1064700 -329.7047 -329.7047 0.019127814 -0.036978871 -0.0027409103 0.097103222 -329.7047 0 1064800 -329.7047 -329.7047 -0.029404073 -0.030899034 -0.012823079 -0.044490106 -329.7047 0 1064900 -329.7047 -329.7047 -0.00093491889 0.0084263574 -0.0097106368 -0.0015204772 -329.7047 0 1065000 -329.7047 -329.7047 -0.00024201443 -8.3720358e-05 -0.00031697186 -0.00032535106 -329.7047 0 1065100 -329.7047 -329.7047 1.2664651e-09 4.9287292e-08 4.7170523e-08 -9.265842e-08 -329.7047 0 1065119 -329.7047 -329.7047 -1.7317909e-07 -1.6523879e-07 -1.7149777e-07 -1.8280072e-07 -329.7047 0 Loop time of 0.783137 on 1 procs for 947 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702194957 -329.704700315 -329.704700315 Force two-norm initial, final = 0.797754 4.08164e-10 Force max component initial, final = 0.769079 2.27092e-10 Final line search alpha, max atom move = 1 2.27092e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64879 | 0.64879 | 0.64879 | 0.0 | 82.85 Neigh | 0.035722 | 0.035722 | 0.035722 | 0.0 | 4.56 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 3.09 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.12 Other | | 0.0733 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065119 -329.75741 -329.75741 -247.56865 51.524429 -29.229498 -765.00087 -329.75741 0 1065200 -329.76127 -329.76127 9.6877363 -3.1662801 15.156151 17.073338 -329.76127 0 1065300 -329.76129 -329.76129 0.69080399 -0.089065131 0.7839496 1.3775275 -329.76129 0 1065400 -329.7613 -329.7613 1.383397 -0.13224024 1.6444628 2.6379684 -329.7613 0 1065500 -329.7613 -329.7613 0.20550851 -0.30177769 0.56029057 0.35801265 -329.7613 0 1065600 -329.7613 -329.7613 0.016487855 -0.16186109 0.041187405 0.17013725 -329.7613 0 1065700 -329.7613 -329.7613 -0.020251355 -0.018397626 -0.022485796 -0.019870643 -329.7613 0 1065800 -329.7613 -329.7613 5.4505435e-05 -0.00052411949 0.00026301276 0.00042462303 -329.7613 0 1065900 -329.7613 -329.7613 -6.086254e-08 -3.7766338e-07 4.9855937e-07 -3.0348361e-07 -329.7613 0 1065903 -329.7613 -329.7613 7.3169793e-08 -8.0196904e-08 -1.4891957e-07 4.4862585e-07 -329.7613 0 Loop time of 0.6375 on 1 procs for 784 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 = -329.757405132 -329.761295602 -329.761295602 Force two-norm initial, final = 0.984084 6.1435e-10 Force max component initial, final = 0.950105 5.57233e-10 Final line search alpha, max atom move = 1 5.57233e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52313 | 0.52313 | 0.52313 | 0.0 | 82.06 Neigh | 0.035056 | 0.035056 | 0.035056 | 0.0 | 5.50 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 3.15 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.11 Other | | 0.05836 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065903 -329.82318 -329.82318 -306.1752 30.808132 -38.894257 -910.43947 -329.82318 0 1066000 -329.82875 -329.82875 -1.0447261 -1.1636424 -4.6725954 2.7020593 -329.82875 0 1066100 -329.82877 -329.82877 -0.86481973 -1.2849575 -1.3244929 0.014991141 -329.82877 0 1066200 -329.82877 -329.82877 -1.1784302 -2.2511005 -0.019392463 -1.2647976 -329.82877 0 1066300 -329.82877 -329.82877 0.026180585 0.069364602 -0.036090306 0.045267458 -329.82877 0 1066400 -329.82877 -329.82877 0.015791847 0.017410135 -0.04421887 0.074184275 -329.82877 0 1066500 -329.82877 -329.82877 0.0054999737 0.029354429 -0.0090758028 -0.0037787047 -329.82877 0 1066600 -329.82877 -329.82877 0.000239441 9.8156599e-05 0.00092099844 -0.00030083204 -329.82877 0 1066700 -329.82877 -329.82877 -8.4296013e-07 -1.7260714e-06 1.5278364e-07 -9.5559259e-07 -329.82877 0 1066789 -329.82877 -329.82877 -1.6556825e-08 -7.2434968e-08 9.5493009e-09 1.3215192e-08 -329.82877 0 Loop time of 0.861246 on 1 procs for 886 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 = -329.823177978 -329.828774372 -329.828774372 Force two-norm initial, final = 1.16893 9.76127e-11 Force max component initial, final = 1.13047 8.99011e-11 Final line search alpha, max atom move = 1 8.99011e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7147 | 0.7147 | 0.7147 | 0.0 | 82.98 Neigh | 0.037923 | 0.037923 | 0.037923 | 0.0 | 4.40 Comm | 0.026186 | 0.026186 | 0.026186 | 0.0 | 3.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.11 Other | | 0.08129 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066789 -329.90007 -329.90007 -356.14562 6.4165354 -40.622943 -1034.2305 -329.90007 0 1066800 -329.9066 -329.9066 -164.26991 -309.74788 18.890873 -201.95273 -329.9066 0 1066900 -329.90752 -329.90752 -0.68033676 2.1355054 0.32543861 -4.5019543 -329.90752 0 1067000 -329.90756 -329.90756 2.5968917 1.3921035 -0.13198078 6.5305525 -329.90756 0 1067100 -329.90756 -329.90756 0.1382896 0.36277593 -0.093052663 0.14514554 -329.90756 0 1067200 -329.90756 -329.90756 -0.19236003 -0.50248538 0.77615915 -0.85075386 -329.90756 0 1067300 -329.90756 -329.90756 0.12070186 0.23774467 0.14301256 -0.018651661 -329.90756 0 1067400 -329.90756 -329.90756 -0.0038856635 0.015368117 -0.010063423 -0.016961685 -329.90756 0 1067500 -329.90756 -329.90756 5.2473065e-06 0.00033228608 -0.00034525495 2.8710793e-05 -329.90756 0 1067600 -329.90756 -329.90756 -4.1551002e-08 -8.3668945e-09 -1.1231289e-08 -1.0505482e-07 -329.90756 0 1067700 -329.90756 -329.90756 -2.9213318e-08 -4.4407332e-08 -3.1536629e-08 -1.1695994e-08 -329.90756 0 1067732 -329.90756 -329.90756 5.9763193e-09 4.7350285e-09 6.416786e-09 6.7771433e-09 -329.90756 0 Loop time of 0.887296 on 1 procs for 943 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900067951 -329.907558529 -329.907558529 Force two-norm initial, final = 1.32738 1.51779e-11 Force max component initial, final = 1.2838 8.41369e-12 Final line search alpha, max atom move = 1 8.41369e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73428 | 0.73428 | 0.73428 | 0.0 | 82.75 Neigh | 0.035751 | 0.035751 | 0.035751 | 0.0 | 4.03 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 3.10 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.14 Other | | 0.08836 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1067732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067732 -329.9879 -329.9879 -395.25097 -19.719158 -39.403764 -1126.63 -329.9879 0 1067800 -329.99693 -329.99693 -2.4239362 -1.6845616 -7.0096586 1.4224115 -329.99693 0 1067900 -329.9971 -329.9971 -0.70924968 -2.4668212 -0.95643052 1.2955027 -329.9971 0 1068000 -329.9971 -329.9971 -0.15219702 -0.14123199 0.11407193 -0.42943101 -329.9971 0 1068100 -329.9971 -329.9971 0.11370757 0.1365567 0.10868105 0.095884965 -329.9971 0 1068200 -329.9971 -329.9971 -0.013636586 -0.022065504 -0.00014334382 -0.01870091 -329.9971 0 1068300 -329.9971 -329.9971 -0.00063454353 -0.0008906987 -0.00026963057 -0.00074330131 -329.9971 0 1068400 -329.9971 -329.9971 -0.00018885929 0.00011043596 -0.00014612446 -0.00053088938 -329.9971 0 1068500 -329.9971 -329.9971 1.1158761e-07 1.1105352e-07 1.1664429e-07 1.0706501e-07 -329.9971 0 1068511 -329.9971 -329.9971 4.3366915e-08 2.998197e-08 1.2338203e-08 8.7780572e-08 -329.9971 0 Loop time of 0.718917 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.987902024 -329.997099487 -329.997099487 Force two-norm initial, final = 1.4472 1.96667e-10 Force max component initial, final = 1.39802 1.08944e-10 Final line search alpha, max atom move = 1 1.08944e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58725 | 0.58725 | 0.58725 | 0.0 | 81.69 Neigh | 0.039229 | 0.039229 | 0.039229 | 0.0 | 5.46 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 3.14 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.06883 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068511 -330.08452 -330.08452 -414.05954 -40.545767 -28.441754 -1173.1911 -330.08452 0 1068600 -330.095 -330.095 3.0903952 -28.720594 42.056882 -4.0651024 -330.095 0 1068700 -330.09502 -330.09502 0.50551175 -0.18334018 0.5961588 1.1037166 -330.09502 0 1068800 -330.09503 -330.09503 0.19413987 0.60006508 0.22487224 -0.2425177 -330.09503 0 1068900 -330.09503 -330.09503 0.40704557 0.95917791 0.29240663 -0.030447813 -330.09503 0 1069000 -330.09503 -330.09503 0.35719598 0.62000063 0.30715776 0.14442957 -330.09503 0 1069100 -330.09503 -330.09503 0.098853273 0.23610335 -0.19549658 0.25595305 -330.09503 0 1069200 -330.09503 -330.09503 0.028800976 0.067606041 -0.021215669 0.040012556 -330.09503 0 1069300 -330.09503 -330.09503 0.027269259 0.066098738 0.011732906 0.0039761322 -330.09503 0 1069375 -330.09503 -330.09503 -0.0034857579 0.003703424 -0.0050446094 -0.0091160885 -330.09503 0 Loop time of 0.778429 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084516843 -330.095026209 -330.095026209 Force two-norm initial, final = 1.50954 2.00745e-05 Force max component initial, final = 1.45527 1.13102e-05 Final line search alpha, max atom move = 1 1.13102e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64078 | 0.64078 | 0.64078 | 0.0 | 82.32 Neigh | 0.037999 | 0.037999 | 0.037999 | 0.0 | 4.88 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 3.11 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.12 Other | | 0.07434 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1069375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069375 -330.18573 -330.18573 -415.02541 -65.28013 -9.0080744 -1170.788 -330.18573 0 1069400 -330.19619 -330.19619 80.128218 178.1321 -6.7702465 69.022797 -330.19619 0 1069500 -330.19686 -330.19686 0.80740107 -0.15313101 1.1407927 1.4345415 -330.19686 0 1069600 -330.19687 -330.19687 0.83255643 -0.21642565 1.6422054 1.0718895 -330.19687 0 1069700 -330.19687 -330.19687 0.91758825 1.1670901 1.8692084 -0.28353375 -330.19687 0 1069800 -330.19687 -330.19687 0.39111278 -0.1961131 1.1817692 0.18768221 -330.19687 0 1069900 -330.19687 -330.19687 0.50306519 0.5550387 0.022558129 0.93159875 -330.19687 0 1070000 -330.19687 -330.19687 0.23443717 0.3657948 -0.066758382 0.4042751 -330.19687 0 1070100 -330.19687 -330.19687 0.058589448 0.26401018 0.0046612583 -0.092903092 -330.19687 0 1070200 -330.19687 -330.19687 0.00065553316 0.0004702703 0.00045224384 0.0010440853 -330.19687 0 1070300 -330.19687 -330.19687 6.5744517e-06 9.3012914e-06 4.1912104e-06 6.2308533e-06 -330.19687 0 1070400 -330.19687 -330.19687 4.2244343e-09 -2.3150074e-08 -1.4763971e-08 5.0587348e-08 -330.19687 0 1070473 -330.19687 -330.19687 -1.579613e-09 1.5673387e-09 -2.3914894e-09 -3.9146885e-09 -330.19687 0 Loop time of 1.00074 on 1 procs for 1098 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 = -330.18573014 -330.196873959 -330.196873959 Force two-norm initial, final = 1.51 7.19297e-12 Force max component initial, final = 1.45176 4.85532e-12 Final line search alpha, max atom move = 1 4.85532e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83043 | 0.83043 | 0.83043 | 0.0 | 82.98 Neigh | 0.035928 | 0.035928 | 0.035928 | 0.0 | 3.59 Comm | 0.028076 | 0.028076 | 0.028076 | 0.0 | 2.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.11 Other | | 0.105 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070473 -330.28545 -330.28545 -396.043 -96.325765 21.609547 -1113.4128 -330.28545 0 1070500 -330.29579 -330.29579 -14.829492 -23.332574 -15.34769 -5.8082131 -330.29579 0 1070600 -330.29632 -330.29632 -0.63598746 -0.37348969 -0.48231123 -1.0521615 -330.29632 0 1070700 -330.29633 -330.29633 -1.0723662 -0.68690224 -2.2814555 -0.248741 -330.29633 0 1070800 -330.29633 -330.29633 -0.49255539 -1.1010856 -0.36049626 -0.016084295 -330.29633 0 1070900 -330.29633 -330.29633 -0.11333853 -0.14274191 -0.089161801 -0.10811188 -330.29633 0 1071000 -330.29633 -330.29633 -0.0024186714 0.0019644551 -0.0055037296 -0.0037167399 -330.29633 0 1071100 -330.29633 -330.29633 0.0011511711 0.0012326238 0.00045789358 0.0017629959 -330.29633 0 1071200 -330.29633 -330.29633 -1.6377974e-05 -4.4935535e-06 8.7797198e-07 -4.5518341e-05 -330.29633 0 1071300 -330.29633 -330.29633 6.7664799e-08 3.9970107e-08 7.2762155e-08 9.0262135e-08 -330.29633 0 1071400 -330.29633 -330.29633 9.0230455e-10 -4.0688946e-10 7.6306246e-10 2.3507407e-09 -330.29633 0 1071403 -330.29633 -330.29633 4.0932832e-09 4.7662082e-09 6.7884132e-09 7.252281e-10 -330.29633 0 Loop time of 0.810357 on 1 procs for 930 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 = -330.285450653 -330.296328759 -330.296328759 Force two-norm initial, final = 1.44146 1.05355e-11 Force max component initial, final = 1.38013 8.41132e-12 Final line search alpha, max atom move = 1 8.41132e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68454 | 0.68454 | 0.68454 | 0.0 | 84.47 Neigh | 0.029575 | 0.029575 | 0.029575 | 0.0 | 3.65 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 2.66 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.10 Other | | 0.0737 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071403 -330.37605 -330.37605 -351.87661 -131.82724 61.557447 -985.36005 -330.37605 0 1071500 -330.38538 -330.38538 -0.19784185 -10.741982 -2.6385461 12.787003 -330.38538 0 1071600 -330.38544 -330.38544 -0.39636816 -2.6785466 0.46948706 1.0199551 -330.38544 0 1071700 -330.38544 -330.38544 -0.23810912 0.074965886 -0.49590691 -0.29338634 -330.38544 0 1071800 -330.38544 -330.38544 0.048515156 0.031306945 0.090962534 0.02327599 -330.38544 0 1071900 -330.38544 -330.38544 0.046686601 0.052186296 0.06527047 0.022603037 -330.38544 0 1072000 -330.38544 -330.38544 -0.052511891 -0.10810849 -0.083875608 0.034448431 -330.38544 0 1072100 -330.38544 -330.38544 -0.0054500211 -0.0064635321 0.0051595493 -0.01504608 -330.38544 0 1072154 -330.38544 -330.38544 0.00078056648 0.00063339083 0.0032755697 -0.0015672611 -330.38544 0 Loop time of 0.673877 on 1 procs for 751 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 = -330.376053292 -330.385436183 -330.385436183 Force two-norm initial, final = 1.28578 1.13656e-05 Force max component initial, final = 1.22101 4.05723e-06 Final line search alpha, max atom move = 1 4.05723e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57979 | 0.57979 | 0.57979 | 0.0 | 86.04 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.12 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 2.65 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.05437 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072154 -330.44917 -330.44917 -275.63293 -165.36046 101.78163 -763.31995 -330.44917 0 1072200 -330.45539 -330.45539 23.865026 15.311975 16.558032 39.72507 -330.45539 0 1072300 -330.45559 -330.45559 -2.4692531 -1.1337063 -12.291409 6.0173556 -330.45559 0 1072400 -330.45559 -330.45559 -1.7861919 0.21481238 -1.9977719 -3.5756162 -330.45559 0 1072500 -330.45559 -330.45559 -1.1331262 -2.0268521 -1.7224501 0.3499237 -330.45559 0 1072600 -330.45559 -330.45559 -0.23153549 -0.51247732 -0.31012609 0.12799696 -330.45559 0 1072700 -330.45559 -330.45559 -0.0089545016 -0.022707904 0.0076495058 -0.011805106 -330.45559 0 1072713 -330.45559 -330.45559 0.0027691811 0.0051805861 0.0016681518 0.0014588053 -330.45559 0 Loop time of 0.455445 on 1 procs for 559 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 = -330.449170152 -330.455591925 -330.455591925 Force two-norm initial, final = 1.01664 7.35686e-06 Force max component initial, final = 0.945604 6.41587e-06 Final line search alpha, max atom move = 1 6.41587e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36691 | 0.36691 | 0.36691 | 0.0 | 80.56 Neigh | 0.035153 | 0.035153 | 0.035153 | 0.0 | 7.72 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.03851 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072713 -330.49771 -330.49771 -153.57993 -170.20279 144.72167 -435.25866 -330.49771 0 1072800 -330.50018 -330.50018 4.8221419 4.4968024 3.1347882 6.834835 -330.50018 0 1072900 -330.50024 -330.50024 -0.83883255 0.295995 -1.6496783 -1.1628143 -330.50024 0 1073000 -330.50024 -330.50024 -0.61899651 -0.72007315 0.095024908 -1.2319413 -330.50024 0 1073100 -330.50024 -330.50024 0.57863906 -0.13693506 0.75993942 1.1129128 -330.50024 0 1073200 -330.50024 -330.50024 -0.77903909 -0.77072822 -0.29257786 -1.2738112 -330.50024 0 1073300 -330.50024 -330.50024 0.14174933 0.0024653956 0.082735753 0.34004684 -330.50024 0 1073400 -330.50024 -330.50024 0.086935759 -0.017004191 0.094346317 0.18346515 -330.50024 0 1073500 -330.50024 -330.50024 0.0018480411 0.004456822 0.0086938121 -0.0076065109 -330.50024 0 1073600 -330.50024 -330.50024 0.0004045035 0.00060309252 0.00012489434 0.00048552363 -330.50024 0 1073700 -330.50024 -330.50024 3.0722888e-06 -6.1794122e-07 1.3085339e-06 8.5262736e-06 -330.50024 0 1073800 -330.50024 -330.50024 1.445965e-10 1.6754574e-08 -6.0813265e-09 -1.0239458e-08 -330.50024 0 1073818 -330.50024 -330.50024 3.7509176e-09 -2.8052898e-09 -1.6273842e-08 3.0331884e-08 -330.50024 0 Loop time of 0.851638 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.497706428 -330.500241405 -330.500241405 Force two-norm initial, final = 0.629452 4.70654e-11 Force max component initial, final = 0.539071 3.75734e-11 Final line search alpha, max atom move = 1 3.75734e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71493 | 0.71493 | 0.71493 | 0.0 | 83.95 Neigh | 0.030717 | 0.030717 | 0.030717 | 0.0 | 3.61 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 3.03 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.12 Other | | 0.07895 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1073818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073818 -330.51872 -330.51872 -40.917483 -170.98857 178.50823 -130.27211 -330.51872 0 1073900 -330.51904 -330.51904 -1.7067243 -3.8833036 -2.7970129 1.5601435 -330.51904 0 1074000 -330.51905 -330.51905 -0.19818688 -1.2609807 0.35383199 0.31258804 -330.51905 0 1074100 -330.51905 -330.51905 -0.1233119 0.27516026 -0.82259076 0.1774948 -330.51905 0 1074200 -330.51905 -330.51905 6.1168161e-05 0.00032009916 0.00066910721 -0.00080570188 -330.51905 0 1074300 -330.51905 -330.51905 -9.801916e-05 -5.8710331e-05 -0.00028576947 5.0422316e-05 -330.51905 0 1074400 -330.51905 -330.51905 3.8479495e-06 3.5556627e-06 3.4724111e-06 4.5157747e-06 -330.51905 0 1074500 -330.51905 -330.51905 -1.2688113e-07 1.6655464e-08 4.6421198e-07 -8.6151083e-07 -330.51905 0 1074600 -330.51905 -330.51905 4.4612478e-08 4.4524083e-08 7.1769198e-08 1.7544155e-08 -330.51905 0 1074601 -330.51905 -330.51905 -9.1499114e-09 -2.6849938e-09 7.2463121e-09 -3.2011053e-08 -330.51905 0 Loop time of 0.575053 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518719503 -330.519047728 -330.519047728 Force two-norm initial, final = 0.350776 4.3677e-11 Force max component initial, final = 0.221052 3.9643e-11 Final line search alpha, max atom move = 1 3.9643e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48495 | 0.48495 | 0.48495 | 0.0 | 84.33 Neigh | 0.020396 | 0.020396 | 0.020396 | 0.0 | 3.55 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.04 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.05143 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1074601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074601 -330.51504 -330.51504 41.243113 -190.86581 215.24855 99.346601 -330.51504 0 1074700 -330.51525 -330.51525 -3.4789927 -3.1697031 -2.3141497 -4.9531253 -330.51525 0 1074800 -330.51526 -330.51526 0.9421346 0.017948218 1.1600623 1.6483932 -330.51526 0 1074900 -330.51526 -330.51526 0.10217852 0.062171969 0.2085572 0.035806386 -330.51526 0 1075000 -330.51526 -330.51526 -0.022589639 -0.020178487 -0.018166699 -0.029423731 -330.51526 0 1075022 -330.51526 -330.51526 -0.010797874 -0.0040799293 -0.012487247 -0.015826445 -330.51526 0 Loop time of 0.319554 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.515041342 -330.515255733 -330.515255733 Force two-norm initial, final = 0.379578 2.62491e-05 Force max component initial, final = 0.266539 1.9597e-05 Final line search alpha, max atom move = 1 1.9597e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27521 | 0.27521 | 0.27521 | 0.0 | 86.12 Neigh | 0.0044861 | 0.0044861 | 0.0044861 | 0.0 | 1.40 Comm | 0.0093565 | 0.0093565 | 0.0093565 | 0.0 | 2.93 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.03005 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075022 -330.49187 -330.49187 122.83983 -202.00754 248.94398 321.58306 -330.49187 0 1075100 -330.49292 -330.49292 -7.8243764 6.8877529 -7.5775195 -22.783363 -330.49292 0 1075200 -330.49292 -330.49292 0.99754639 1.9841921 0.29926177 0.70918527 -330.49292 0 1075300 -330.49292 -330.49292 -1.9105698 -2.188479 -1.4158398 -2.1273907 -330.49292 0 1075400 -330.49292 -330.49292 -0.55481665 -0.39855974 -0.40900899 -0.85688122 -330.49292 0 1075500 -330.49292 -330.49292 -0.028781152 -0.017707327 -0.020553937 -0.048082192 -330.49292 0 1075600 -330.49292 -330.49292 5.0111466e-05 -0.0006659006 0.0029635694 -0.0021473344 -330.49292 0 1075700 -330.49292 -330.49292 -1.5764161e-06 2.4431243e-05 9.9997377e-06 -3.9160229e-05 -330.49292 0 1075743 -330.49292 -330.49292 -2.3966081e-07 -8.2821506e-05 8.5015408e-05 -2.912884e-06 -330.49292 0 Loop time of 0.61885 on 1 procs for 721 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 = -330.491873413 -330.492922552 -330.492922552 Force two-norm initial, final = 0.575638 1.53775e-07 Force max component initial, final = 0.398223 1.05259e-07 Final line search alpha, max atom move = 1 1.05259e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5324 | 0.5324 | 0.5324 | 0.0 | 86.03 Neigh | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.25 Comm | 0.016453 | 0.016453 | 0.016453 | 0.0 | 2.66 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.04919 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1075743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075743 -330.45637 -330.45637 162.32757 -204.27608 250.95633 440.30245 -330.45637 0 1075800 -330.45809 -330.45809 -11.271235 -7.9941681 -6.1268422 -19.692694 -330.45809 0 1075900 -330.45812 -330.45812 -0.34578708 -0.94623284 -0.15227256 0.061144161 -330.45812 0 1076000 -330.45812 -330.45812 -0.45013496 -0.51744188 -0.090815198 -0.74214781 -330.45812 0 1076100 -330.45812 -330.45812 -0.19810879 -0.93632755 1.1806798 -0.83867857 -330.45812 0 1076200 -330.45812 -330.45812 -0.064558773 -0.10566148 -0.085821628 -0.0021932146 -330.45812 0 1076300 -330.45812 -330.45812 -0.01254476 -0.019661981 -0.019088782 0.001116482 -330.45812 0 1076333 -330.45812 -330.45812 0.029274756 0.073074824 0.022058887 -0.0073094428 -330.45812 0 Loop time of 0.551125 on 1 procs for 590 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 = -330.456368291 -330.45811696 -330.45811696 Force two-norm initial, final = 0.697003 9.54105e-05 Force max component initial, final = 0.545279 9.05371e-05 Final line search alpha, max atom move = 1 9.05371e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47058 | 0.47058 | 0.47058 | 0.0 | 85.39 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 4.64 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 2.56 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.04022 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1076333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076333 -330.41531 -330.41531 167.81031 -192.15133 227.73059 467.85166 -330.41531 0 1076400 -330.41718 -330.41718 -8.3114144 -16.867221 -9.8924727 1.8254505 -330.41718 0 1076500 -330.41722 -330.41722 -0.14584765 -0.036494197 -0.24348946 -0.15755931 -330.41722 0 1076600 -330.41722 -330.41722 -0.027645048 -0.015587165 -0.12338966 0.056041682 -330.41722 0 1076700 -330.41722 -330.41722 0.031717628 -0.00032450292 0.059826699 0.035650687 -330.41722 0 1076800 -330.41722 -330.41722 -0.0028745449 -0.0053104436 -0.005708588 0.002395397 -330.41722 0 1076900 -330.41722 -330.41722 8.9775258e-06 1.1336372e-05 -1.8521543e-06 1.7448359e-05 -330.41722 0 1077000 -330.41722 -330.41722 8.6766513e-08 4.9945156e-06 -1.8296523e-06 -2.9045638e-06 -330.41722 0 1077059 -330.41722 -330.41722 1.924338e-08 3.8401727e-08 7.3289639e-08 -5.3961226e-08 -330.41722 0 Loop time of 0.642278 on 1 procs for 726 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415307802 -330.41721558 -330.41721558 Force two-norm initial, final = 0.709444 3.05233e-10 Force max component initial, final = 0.579455 9.07691e-11 Final line search alpha, max atom move = 1 9.07691e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55792 | 0.55792 | 0.55792 | 0.0 | 86.87 Neigh | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.73 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 2.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.04962 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1077059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077059 -330.37407 -330.37407 158.11317 -157.73923 193.39793 438.6808 -330.37407 0 1077100 -330.37564 -330.37564 -3.097055 -3.4346914 -2.4979149 -3.3585587 -330.37564 0 1077200 -330.3757 -330.3757 0.67948292 1.4333214 -0.56668688 1.1718143 -330.3757 0 1077300 -330.3757 -330.3757 0.39979776 -0.029464902 0.77398233 0.45487584 -330.3757 0 1077400 -330.3757 -330.3757 0.64030006 0.17786804 1.0649988 0.67803331 -330.3757 0 1077500 -330.3757 -330.3757 0.23269687 0.21799208 0.42487662 0.05522192 -330.3757 0 1077600 -330.3757 -330.3757 0.036802421 0.010758574 0.012453027 0.087195663 -330.3757 0 1077700 -330.3757 -330.3757 0.06385787 0.068292239 0.058422547 0.064858823 -330.3757 0 1077800 -330.3757 -330.3757 0.021542446 0.034866677 0.023970533 0.0057901278 -330.3757 0 1077854 -330.3757 -330.3757 0.0029743103 0.0036280439 0.0028503307 0.0024445563 -330.3757 0 Loop time of 0.665345 on 1 procs for 795 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 = -330.374066598 -330.37569841 -330.37569841 Force two-norm initial, final = 0.64679 6.48327e-06 Force max component initial, final = 0.543385 4.49546e-06 Final line search alpha, max atom move = 1 4.49546e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56574 | 0.56574 | 0.56574 | 0.0 | 85.03 Neigh | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.13 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 2.56 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.11 Other | | 0.06089 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077854 -330.33694 -330.33694 143.40122 -96.593109 154.45599 372.34079 -330.33694 0 1077900 -330.33807 -330.33807 -2.1050276 0.027771722 -11.84403 5.5011753 -330.33807 0 1078000 -330.3381 -330.3381 -0.49938992 -0.8547688 -0.30017606 -0.3432249 -330.3381 0 1078100 -330.3381 -330.3381 -0.0061882011 -0.061362388 0.30432959 -0.26153181 -330.3381 0 1078200 -330.3381 -330.3381 -0.022772011 0.01016672 0.37282282 -0.45130557 -330.3381 0 1078300 -330.3381 -330.3381 -0.092590289 -0.13330982 -0.065514293 -0.078946758 -330.3381 0 1078400 -330.3381 -330.3381 -0.0049304801 0.023457489 0.0024184675 -0.040667397 -330.3381 0 1078500 -330.3381 -330.3381 -0.0022281812 -0.010396145 -0.0065471194 0.010258721 -330.3381 0 1078600 -330.3381 -330.3381 0.00092346046 0.0096659965 0.0058145265 -0.012710142 -330.3381 0 1078700 -330.3381 -330.3381 0.00078787672 0.0010615773 0.00052699219 0.00077506066 -330.3381 0 1078800 -330.3381 -330.3381 9.3341699e-05 0.00015072494 5.2207028e-05 7.7093125e-05 -330.3381 0 1078900 -330.3381 -330.3381 8.0282063e-07 7.2327747e-07 -1.055837e-07 1.7907681e-06 -330.3381 0 1078991 -330.3381 -330.3381 1.4913467e-08 -6.9046296e-09 -1.0226545e-09 5.2667684e-08 -330.3381 0 Loop time of 0.896147 on 1 procs for 1137 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 = -330.336942581 -330.338103762 -330.338103762 Force two-norm initial, final = 0.532572 7.00114e-11 Force max component initial, final = 0.461258 6.52393e-11 Final line search alpha, max atom move = 1 6.52393e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76652 | 0.76652 | 0.76652 | 0.0 | 85.54 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 2.49 Comm | 0.026227 | 0.026227 | 0.026227 | 0.0 | 2.93 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.11 Other | | 0.07986 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078991 -330.30743 -330.30743 122.5159 -25.955938 111.75831 281.74532 -330.30743 0 1079000 -330.30796 -330.30796 -86.92412 -109.65155 36.780273 -187.90108 -330.30796 0 1079100 -330.3081 -330.3081 1.0337027 1.5156314 1.5061708 0.079306013 -330.3081 0 1079200 -330.30811 -330.30811 0.17005047 -0.34465403 0.67674388 0.17806156 -330.30811 0 1079300 -330.30811 -330.30811 0.075272788 0.43560409 0.049220558 -0.25900629 -330.30811 0 1079400 -330.30811 -330.30811 0.070596417 0.078913817 0.068832579 0.064042854 -330.30811 0 1079500 -330.30811 -330.30811 -0.01619778 -0.0098568667 0.02234372 -0.061080193 -330.30811 0 1079600 -330.30811 -330.30811 -0.014019705 -0.059836693 -0.022114151 0.03989173 -330.30811 0 1079700 -330.30811 -330.30811 -0.013960915 -0.034307549 0.014279041 -0.021854236 -330.30811 0 1079800 -330.30811 -330.30811 0.0058545985 -0.010310115 -0.0090309935 0.036904904 -330.30811 0 1079900 -330.30811 -330.30811 1.2453801e-05 3.0136561e-05 3.953613e-05 -3.2311287e-05 -330.30811 0 1080000 -330.30811 -330.30811 -2.6467456e-05 -2.8279326e-05 -3.3286671e-05 -1.783637e-05 -330.30811 0 1080100 -330.30811 -330.30811 3.9892294e-09 -5.071295e-08 -2.443799e-08 8.7118628e-08 -330.30811 0 1080178 -330.30811 -330.30811 -9.7541688e-09 -7.223146e-09 -1.0803514e-08 -1.1235846e-08 -330.30811 0 Loop time of 0.891813 on 1 procs for 1187 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307426658 -330.308106257 -330.308106257 Force two-norm initial, final = 0.392228 2.20867e-11 Force max component initial, final = 0.349061 1.39199e-11 Final line search alpha, max atom move = 1 1.39199e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75936 | 0.75936 | 0.75936 | 0.0 | 85.15 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.32 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 3.00 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.11 Other | | 0.08375 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1080178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080178 -330.28796 -330.28796 82.358327 15.98873 64.07452 167.01173 -330.28796 0 1080200 -330.28821 -330.28821 1.3053597 10.850527 3.6355792 -10.570027 -330.28821 0 1080300 -330.28823 -330.28823 0.67670231 2.9951111 1.0365656 -2.0015697 -330.28823 0 1080400 -330.28823 -330.28823 0.52938094 0.085856781 1.2724077 0.22987836 -330.28823 0 1080500 -330.28823 -330.28823 -0.27195595 -0.047554155 0.019752333 -0.78806604 -330.28823 0 1080600 -330.28823 -330.28823 0.030616637 0.040552285 0.032377874 0.018919751 -330.28823 0 1080700 -330.28823 -330.28823 0.069561589 -0.015059149 0.084405991 0.13933793 -330.28823 0 1080800 -330.28823 -330.28823 0.022965491 0.03241697 0.024451691 0.012027813 -330.28823 0 1080900 -330.28823 -330.28823 0.0078153679 0.0011697187 0.034429156 -0.012152771 -330.28823 0 1081000 -330.28823 -330.28823 -6.7178079e-06 0.00027942625 -0.0011097086 0.00081012892 -330.28823 0 1081100 -330.28823 -330.28823 -0.00038508486 -1.1750242e-05 -0.00055696857 -0.00058653575 -330.28823 0 1081200 -330.28823 -330.28823 3.4007159e-07 1.5356664e-06 9.1841635e-07 -1.4338679e-06 -330.28823 0 1081218 -330.28823 -330.28823 -4.8441483e-08 -7.6892116e-06 1.2695985e-05 -5.1520977e-06 -330.28823 0 Loop time of 0.762517 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287960728 -330.288227012 -330.288227012 Force two-norm initial, final = 0.232692 2.14516e-08 Force max component initial, final = 0.206933 1.57319e-08 Final line search alpha, max atom move = 1 1.57319e-08 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65327 | 0.65327 | 0.65327 | 0.0 | 85.67 Neigh | 0.013526 | 0.013526 | 0.013526 | 0.0 | 1.77 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 2.97 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.12 Other | | 0.07194 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1081218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081218 -330.27961 -330.27961 18.310416 7.165387 13.106694 34.659169 -330.27961 0 1081300 -330.27964 -330.27964 -0.22655653 -0.21352036 -0.18459999 -0.28154924 -330.27964 0 1081400 -330.27964 -330.27964 -0.3416685 -0.48291506 -0.10487964 -0.43721081 -330.27964 0 1081500 -330.27964 -330.27964 -0.35763836 -0.47655245 -0.19030359 -0.40605903 -330.27964 0 1081600 -330.27964 -330.27964 -0.60816686 -1.1996709 -0.3319274 -0.29290232 -330.27964 0 1081700 -330.27964 -330.27964 -0.12796438 0.12393401 -0.24935621 -0.25847094 -330.27964 0 1081800 -330.27964 -330.27964 -0.034133489 -0.052686292 -0.054639779 0.004925603 -330.27964 0 1081900 -330.27964 -330.27964 -0.0060242918 -0.027530233 -0.010260365 0.019717723 -330.27964 0 1082000 -330.27964 -330.27964 0.00093865674 0.0010050142 0.0010620155 0.00074894055 -330.27964 0 1082100 -330.27964 -330.27964 -1.0735761e-06 -3.1127157e-06 6.9200641e-06 -7.0280767e-06 -330.27964 0 1082200 -330.27964 -330.27964 -1.2035515e-07 -9.9976115e-08 -2.36655e-08 -2.3742382e-07 -330.27964 0 1082226 -330.27964 -330.27964 -2.5074291e-07 -1.4835978e-07 -7.6242426e-07 1.5855532e-07 -330.27964 0 Loop time of 0.711045 on 1 procs for 1008 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279611476 -330.27964224 -330.27964224 Force two-norm initial, final = 0.0524566 9.84385e-10 Force max component initial, final = 0.0429468 9.44752e-10 Final line search alpha, max atom move = 1 9.44752e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6182 | 0.6182 | 0.6182 | 0.0 | 86.94 Neigh | 0.0045547 | 0.0045547 | 0.0045547 | 0.0 | 0.64 Comm | 0.020744 | 0.020744 | 0.020744 | 0.0 | 2.92 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.12 Other | | 0.0665 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082226 -330.28257 -330.28257 -55.125099 -25.064512 -38.35054 -101.96025 -330.28257 0 1082300 -330.28264 -330.28264 -5.2104527 -7.7031961 -7.665055 -0.26310703 -330.28264 0 1082400 -330.28264 -330.28264 0.0082659697 -0.17098163 -0.30490453 0.50068407 -330.28264 0 1082500 -330.28264 -330.28264 0.34317889 0.87225325 -0.061974874 0.21925829 -330.28264 0 1082600 -330.28264 -330.28264 0.043493297 -0.0073115918 -0.041997433 0.17978892 -330.28264 0 1082700 -330.28264 -330.28264 -0.072685294 -0.026526941 -0.10135065 -0.090178291 -330.28264 0 1082800 -330.28264 -330.28264 -0.049452889 0.028036731 -0.093741989 -0.082653408 -330.28264 0 1082900 -330.28264 -330.28264 -0.024332207 -0.033132594 -0.020021763 -0.019842263 -330.28264 0 1083000 -330.28264 -330.28264 -0.0029859643 -0.011674886 0.0020633413 0.00065365159 -330.28264 0 Loop time of 0.695646 on 1 procs for 774 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28256695 -330.282644252 -330.282644252 Force two-norm initial, final = 0.142387 2.64177e-05 Force max component initial, final = 0.126343 1.44662e-05 Final line search alpha, max atom move = 1 1.44662e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5998 | 0.5998 | 0.5998 | 0.0 | 86.22 Neigh | 0.0095861 | 0.0095861 | 0.0095861 | 0.0 | 1.38 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 2.53 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.06781 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1083000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083000 -330.29662 -330.29662 -114.28123 -29.672296 -86.473329 -226.69806 -330.29662 0 1083100 -330.29701 -330.29701 -7.5363404 -10.679545 -10.03707 -1.8924071 -330.29701 0 1083200 -330.29701 -330.29701 0.29094303 0.38746923 -0.29762667 0.78298652 -330.29701 0 1083300 -330.29701 -330.29701 0.28740352 0.39313003 0.34161337 0.12746716 -330.29701 0 1083400 -330.29701 -330.29701 0.21687024 0.17676082 0.29681038 0.17703953 -330.29701 0 1083500 -330.29701 -330.29701 -0.002031851 -0.0065808709 0.014930707 -0.014445389 -330.29701 0 1083600 -330.29701 -330.29701 -0.0028434935 0.0016740685 5.1009879e-05 -0.010255559 -330.29701 0 1083700 -330.29701 -330.29701 -0.00083204564 -0.0036650385 0.0012508151 -8.1913563e-05 -330.29701 0 1083800 -330.29701 -330.29701 1.4572238e-06 2.2422918e-06 8.8159218e-07 1.2477873e-06 -330.29701 0 1083900 -330.29701 -330.29701 2.7290105e-08 3.8340688e-08 2.1167897e-08 2.2361729e-08 -330.29701 0 1083933 -330.29701 -330.29701 -9.3391471e-09 2.6791705e-08 -8.6477905e-08 3.1668759e-08 -330.29701 0 Loop time of 0.787245 on 1 procs for 933 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 = -330.296618729 -330.297008134 -330.297008134 Force two-norm initial, final = 0.312247 1.1927e-10 Force max component initial, final = 0.280896 1.07142e-10 Final line search alpha, max atom move = 1 1.07142e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67973 | 0.67973 | 0.67973 | 0.0 | 86.34 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 1.46 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 2.58 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.11 Other | | 0.07466 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083933 -330.32075 -330.32075 -151.00632 12.793608 -130.6157 -335.19688 -330.32075 0 1084000 -330.3216 -330.3216 1.0091144 3.6728977 5.296603 -5.9421577 -330.3216 0 1084100 -330.32161 -330.32161 -1.1551144 -2.6895044 1.4931595 -2.2689985 -330.32161 0 1084200 -330.32161 -330.32161 0.9728893 -1.1062172 2.2588641 1.7660211 -330.32161 0 1084300 -330.32161 -330.32161 -0.15680114 -0.20679299 -0.22279901 -0.040811415 -330.32161 0 1084400 -330.32161 -330.32161 0.064036416 0.042385537 0.097255823 0.052467888 -330.32161 0 1084500 -330.32161 -330.32161 -0.011982413 -0.045407282 0.03380437 -0.024344326 -330.32161 0 1084600 -330.32161 -330.32161 0.00019420597 -0.044535704 0.064113313 -0.018994991 -330.32161 0 1084672 -330.32161 -330.32161 -0.00024078355 0.0012417358 0.0010572911 -0.0030213775 -330.32161 0 Loop time of 0.684462 on 1 procs for 739 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 = -330.32075332 -330.321612726 -330.321612726 Force two-norm initial, final = 0.460223 6.95166e-06 Force max component initial, final = 0.415294 3.74352e-06 Final line search alpha, max atom move = 1 3.74352e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57007 | 0.57007 | 0.57007 | 0.0 | 83.29 Neigh | 0.021561 | 0.021561 | 0.021561 | 0.0 | 3.15 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 4.35 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.11 Other | | 0.06217 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084672 -330.35275 -330.35275 -171.83704 76.43898 -169.67579 -422.27432 -330.35275 0 1084700 -330.35407 -330.35407 15.500059 16.124293 6.6119993 23.763884 -330.35407 0 1084800 -330.35415 -330.35415 -0.044811682 5.9433803 -8.5445208 2.4667055 -330.35415 0 1084900 -330.35416 -330.35416 0.98814238 0.7118432 0.21417986 2.0384041 -330.35416 0 1085000 -330.35416 -330.35416 0.26164611 0.30676754 0.19326518 0.28490561 -330.35416 0 1085100 -330.35416 -330.35416 0.02159103 0.018819648 0.02439815 0.021555291 -330.35416 0 1085200 -330.35416 -330.35416 0.0003528898 -0.0011964192 -0.00079215154 0.0030472401 -330.35416 0 1085300 -330.35416 -330.35416 0.00011182079 0.00010994416 9.3581552e-05 0.00013193664 -330.35416 0 1085343 -330.35416 -330.35416 -1.8628189e-06 -1.4330419e-05 -3.8966884e-06 1.2638651e-05 -330.35416 0 Loop time of 0.611493 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352746673 -330.354155626 -330.354155626 Force two-norm initial, final = 0.589143 2.43554e-08 Force max component initial, final = 0.523116 1.77476e-08 Final line search alpha, max atom move = 1 1.77476e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50173 | 0.50173 | 0.50173 | 0.0 | 82.05 Neigh | 0.028997 | 0.028997 | 0.028997 | 0.0 | 4.74 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 3.17 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.06057 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085343 -330.3895 -330.3895 -187.52423 128.08977 -204.43129 -486.23116 -330.3895 0 1085400 -330.39138 -330.39138 -17.702316 -62.862315 7.2934728 2.4618947 -330.39138 0 1085500 -330.39145 -330.39145 -1.503773 -3.387103 -0.82857408 -0.29564183 -330.39145 0 1085600 -330.39145 -330.39145 -0.086428648 0.26741924 0.078656228 -0.60536141 -330.39145 0 1085700 -330.39145 -330.39145 0.017537637 -0.085708555 -0.0042832998 0.14260477 -330.39145 0 1085800 -330.39145 -330.39145 -0.036426745 -0.039690097 -0.028208484 -0.041381652 -330.39145 0 1085900 -330.39145 -330.39145 -0.0013972521 -0.005468331 0.0026699294 -0.0013933547 -330.39145 0 1086000 -330.39145 -330.39145 0.0008559478 0.00078819663 0.0010076055 0.00077204125 -330.39145 0 1086010 -330.39145 -330.39145 0.00090595148 0.00096831568 0.00067136093 0.0010781778 -330.39145 0 Loop time of 0.644605 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389498346 -330.391449781 -330.391449781 Force two-norm initial, final = 0.691731 2.00473e-06 Force max component initial, final = 0.602266 1.33567e-06 Final line search alpha, max atom move = 1 1.33567e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52401 | 0.52401 | 0.52401 | 0.0 | 81.29 Neigh | 0.034864 | 0.034864 | 0.034864 | 0.0 | 5.41 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 3.20 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.14 Other | | 0.06407 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086010 -330.42718 -330.42718 -195.33029 159.53763 -234.02534 -511.50316 -330.42718 0 1086100 -330.42942 -330.42942 -0.16206905 0.8148022 -1.0425333 -0.25847606 -330.42942 0 1086200 -330.42945 -330.42945 -0.56440625 -0.45633469 -0.30784375 -0.92904031 -330.42945 0 1086300 -330.42945 -330.42945 -0.11630133 -0.081998273 0.091072886 -0.35797859 -330.42945 0 1086400 -330.42945 -330.42945 -0.1925032 -0.25298974 -0.27035761 -0.054162255 -330.42945 0 1086500 -330.42945 -330.42945 0.015086532 0.019639749 0.03169934 -0.006079492 -330.42945 0 1086563 -330.42945 -330.42945 -0.022745863 -0.030433718 -0.024981202 -0.012822669 -330.42945 0 Loop time of 0.523785 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.427184598 -330.429451106 -330.429451106 Force two-norm initial, final = 0.74386 5.67204e-05 Force max component initial, final = 0.633472 3.76733e-05 Final line search alpha, max atom move = 1 3.76733e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42791 | 0.42791 | 0.42791 | 0.0 | 81.70 Neigh | 0.026417 | 0.026417 | 0.026417 | 0.0 | 5.04 Comm | 0.01688 | 0.01688 | 0.01688 | 0.0 | 3.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.05184 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086563 -330.46064 -330.46064 -182.86409 178.08026 -255.5754 -471.09713 -330.46064 0 1086600 -330.46253 -330.46253 -23.880983 -16.340024 -46.20592 -9.0970054 -330.46253 0 1086700 -330.46263 -330.46263 -7.4214957 -14.062727 -4.7878293 -3.4139312 -330.46263 0 1086800 -330.46267 -330.46267 -1.0677879 0.30844047 -5.6657044 2.1539001 -330.46267 0 1086900 -330.46267 -330.46267 -0.14167603 -0.38406179 -0.029928033 -0.011038262 -330.46267 0 1087000 -330.46267 -330.46267 -0.10808704 -0.14931242 -0.3844468 0.2094981 -330.46267 0 1087100 -330.46267 -330.46267 -0.06761112 -0.071930678 -0.069823484 -0.061079198 -330.46267 0 1087200 -330.46267 -330.46267 0.0087269397 0.012054062 0.018039854 -0.0039130971 -330.46267 0 1087300 -330.46267 -330.46267 0.00010123935 0.0016131553 0.0018417788 -0.003151216 -330.46267 0 1087400 -330.46267 -330.46267 -0.00082145811 -4.5603314e-05 -0.00089316335 -0.0015256077 -330.46267 0 1087500 -330.46267 -330.46267 1.328484e-06 -6.1425474e-06 1.9553561e-06 8.1726435e-06 -330.46267 0 1087600 -330.46267 -330.46267 -1.727239e-08 -7.1797681e-09 -3.5254283e-09 -4.1111974e-08 -330.46267 0 1087616 -330.46267 -330.46267 -2.0093765e-09 8.8167275e-09 9.6868144e-09 -2.4531672e-08 -330.46267 0 Loop time of 0.988736 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.460635564 -330.462667201 -330.462667201 Force two-norm initial, final = 0.716933 3.93453e-11 Force max component initial, final = 0.583338 3.03818e-11 Final line search alpha, max atom move = 1 3.03818e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79887 | 0.79887 | 0.79887 | 0.0 | 80.80 Neigh | 0.060431 | 0.060431 | 0.060431 | 0.0 | 6.11 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 3.21 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.12 Other | | 0.09626 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087616 -330.48276 -330.48276 -129.59156 195.55117 -256.08271 -328.24314 -330.48276 0 1087700 -330.48394 -330.48394 0.42882756 -5.1991276 3.7625616 2.7230487 -330.48394 0 1087800 -330.48396 -330.48396 0.51852595 0.15162451 3.1946609 -1.7907076 -330.48396 0 1087900 -330.48396 -330.48396 0.9282625 1.546499 0.36042179 0.87786671 -330.48396 0 1088000 -330.48396 -330.48396 -0.014252437 0.00071485692 -0.020879918 -0.02259225 -330.48396 0 1088100 -330.48396 -330.48396 -0.00060200006 -0.0013238232 -0.00045484083 -2.7336166e-05 -330.48396 0 1088200 -330.48396 -330.48396 -1.581282e-06 -9.4168869e-06 2.1362409e-06 2.5368001e-06 -330.48396 0 1088284 -330.48396 -330.48396 3.3369947e-08 -3.682697e-07 -4.0508218e-09 4.7243036e-07 -330.48396 0 Loop time of 0.608847 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.482757463 -330.48395869 -330.48395869 Force two-norm initial, final = 0.580992 7.57752e-10 Force max component initial, final = 0.406388 5.84974e-10 Final line search alpha, max atom move = 1 5.84974e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49858 | 0.49858 | 0.49858 | 0.0 | 81.89 Neigh | 0.029673 | 0.029673 | 0.029673 | 0.0 | 4.87 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 3.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.06027 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088284 -330.48573 -330.48573 -31.454327 210.15748 -231.44853 -73.071938 -330.48573 0 1088300 -330.48594 -330.48594 -12.837097 -23.64849 0.84045037 -15.703251 -330.48594 0 1088400 -330.48596 -330.48596 2.7466601 5.5942544 4.0075792 -1.3618534 -330.48596 0 1088500 -330.48597 -330.48597 2.4008954 -0.70159346 4.2049237 3.6993559 -330.48597 0 1088600 -330.48597 -330.48597 0.84566878 0.08552722 1.9973273 0.45415183 -330.48597 0 1088700 -330.48597 -330.48597 0.56171262 0.46433266 1.1992609 0.021544333 -330.48597 0 1088800 -330.48597 -330.48597 0.14554676 -0.01443121 0.23535602 0.21571548 -330.48597 0 1088900 -330.48597 -330.48597 0.047252096 -0.031457597 0.051272465 0.12194142 -330.48597 0 1089000 -330.48597 -330.48597 0.028709128 0.025968917 0.02186603 0.038292436 -330.48597 0 1089100 -330.48597 -330.48597 0.00041181964 0.0012790243 0.002523034 -0.0025665993 -330.48597 0 1089184 -330.48597 -330.48597 9.8866407e-07 1.5489248e-06 4.0321155e-07 1.0138558e-06 -330.48597 0 Loop time of 0.795879 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48572527 -330.485971998 -330.485971998 Force two-norm initial, final = 0.399702 5.43636e-09 Force max component initial, final = 0.286515 1.91675e-09 Final line search alpha, max atom move = 1 1.91675e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66913 | 0.66913 | 0.66913 | 0.0 | 84.07 Neigh | 0.021593 | 0.021593 | 0.021593 | 0.0 | 2.71 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 3.11 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.13 Other | | 0.07921 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089184 -330.46295 -330.46295 128.89555 251.48136 -192.34382 327.54911 -330.46295 0 1089200 -330.46395 -330.46395 -98.213635 -156.60193 -75.42997 -62.609006 -330.46395 0 1089300 -330.46407 -330.46407 1.7400563 -1.4473528 2.2535157 4.4140061 -330.46407 0 1089400 -330.46407 -330.46407 -1.2265415 -0.60129817 -2.234731 -0.84359538 -330.46407 0 1089500 -330.46407 -330.46407 -1.7220247 -2.9880367 0.030127255 -2.2081645 -330.46407 0 1089600 -330.46407 -330.46407 0.7183656 -0.37942556 0.94037069 1.5941517 -330.46407 0 1089700 -330.46407 -330.46407 0.050910539 0.047448149 0.13136015 -0.026076677 -330.46407 0 1089800 -330.46407 -330.46407 0.032654478 0.023207926 0.0027047143 0.072050794 -330.46407 0 1089900 -330.46407 -330.46407 -0.0013146455 0.0032214521 -0.0050983494 -0.0020670391 -330.46407 0 1090000 -330.46407 -330.46407 -0.00019331378 -0.00011672889 -0.00027555007 -0.00018766238 -330.46407 0 1090100 -330.46407 -330.46407 -4.1726381e-08 -1.9533015e-07 -1.9499213e-07 2.6514313e-07 -330.46407 0 1090200 -330.46407 -330.46407 -7.2707439e-09 -7.8087063e-09 -9.3624338e-09 -4.6410917e-09 -330.46407 0 1090242 -330.46407 -330.46407 -5.9447889e-09 7.9704221e-09 2.6434645e-09 -2.8448253e-08 -330.46407 0 Loop time of 0.964909 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.462950641 -330.464071454 -330.464071454 Force two-norm initial, final = 0.576263 3.68472e-11 Force max component initial, final = 0.405466 3.52115e-11 Final line search alpha, max atom move = 1 3.52115e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81205 | 0.81205 | 0.81205 | 0.0 | 84.16 Neigh | 0.023071 | 0.023071 | 0.023071 | 0.0 | 2.39 Comm | 0.029884 | 0.029884 | 0.029884 | 0.0 | 3.10 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.14 Other | | 0.09833 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090242 -330.40996 -330.40996 344.24197 315.31521 -153.72383 871.13454 -330.40996 0 1090300 -330.41557 -330.41557 -3.1200793 -7.321502 -1.7524663 -0.28626974 -330.41557 0 1090400 -330.4157 -330.4157 0.1339605 0.13778959 0.30000633 -0.035914427 -330.4157 0 1090500 -330.4157 -330.4157 0.2911828 0.51251017 -0.69430823 1.0553465 -330.4157 0 1090600 -330.4157 -330.4157 0.098712592 0.38844881 -0.0062560116 -0.086055026 -330.4157 0 1090700 -330.4157 -330.4157 -0.01513662 0.0024771948 0.045058882 -0.092945937 -330.4157 0 1090800 -330.4157 -330.4157 -0.0034829212 -0.013314286 -0.0058936631 0.0087591854 -330.4157 0 1090900 -330.4157 -330.4157 -0.00060016311 -0.00022017312 -0.00075190787 -0.00082840834 -330.4157 0 1090944 -330.4157 -330.4157 -0.0001487492 -0.00022040765 -0.0001833841 -4.2455857e-05 -330.4157 0 Loop time of 0.647202 on 1 procs for 702 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 = -330.409958037 -330.415698847 -330.415698847 Force two-norm initial, final = 1.20146 4.21131e-07 Force max component initial, final = 1.07848 2.72916e-07 Final line search alpha, max atom move = 1 2.72916e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5237 | 0.5237 | 0.5237 | 0.0 | 80.92 Neigh | 0.037818 | 0.037818 | 0.037818 | 0.0 | 5.84 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 3.25 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.12 Other | | 0.06375 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090944 -330.33355 -330.33355 466.91883 285.09495 -105.33641 1220.998 -330.33355 0 1091000 -330.34361 -330.34361 12.850744 -31.380047 46.086359 23.84592 -330.34361 0 1091100 -330.34387 -330.34387 -4.7442381 -9.5726782 -4.1673712 -0.49266475 -330.34387 0 1091200 -330.34387 -330.34387 -0.67573786 -0.99799002 -0.60236966 -0.42685391 -330.34387 0 1091300 -330.34387 -330.34387 0.43691787 0.5388377 0.28280345 0.48911247 -330.34387 0 1091400 -330.34387 -330.34387 -0.16175633 -0.31071618 -0.15014922 -0.024403597 -330.34387 0 1091500 -330.34387 -330.34387 -0.011337311 -0.0042832359 -0.036239923 0.0065112252 -330.34387 0 1091600 -330.34387 -330.34387 -0.00091359766 -0.00019722037 -0.0022542776 -0.00028929496 -330.34387 0 1091700 -330.34387 -330.34387 -0.00017143619 -0.00018691906 -0.00018987006 -0.00013751945 -330.34387 0 1091800 -330.34387 -330.34387 -7.3377154e-09 -1.6552322e-08 3.0453768e-09 -8.5062009e-09 -330.34387 0 1091852 -330.34387 -330.34387 -3.9118184e-09 8.9331607e-09 3.3441049e-09 -2.4012721e-08 -330.34387 0 Loop time of 0.811107 on 1 procs for 908 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333550535 -330.343871266 -330.343871266 Force two-norm initial, final = 1.61503 3.37261e-11 Force max component initial, final = 1.51198 2.97261e-11 Final line search alpha, max atom move = 1 2.97261e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66632 | 0.66632 | 0.66632 | 0.0 | 82.15 Neigh | 0.036175 | 0.036175 | 0.036175 | 0.0 | 4.46 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 4.10 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.11 Other | | 0.07422 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091852 -330.24336 -330.24336 511.98163 208.47291 -60.383303 1387.8553 -330.24336 0 1091900 -330.25585 -330.25585 10.989319 4.4941859 -2.2953384 30.769108 -330.25585 0 1092000 -330.25618 -330.25618 -2.0680179 -1.282169 -2.9290705 -1.9928143 -330.25618 0 1092100 -330.25619 -330.25619 -0.2037753 -0.20386394 -0.25075668 -0.1567053 -330.25619 0 1092200 -330.25619 -330.25619 -0.028615643 0.032064882 -0.10731658 -0.01059523 -330.25619 0 1092300 -330.25619 -330.25619 0.00042310251 0.00046875171 0.001042235 -0.00024167917 -330.25619 0 1092400 -330.25619 -330.25619 0.00012948403 9.662684e-05 9.9152098e-05 0.00019267314 -330.25619 0 1092500 -330.25619 -330.25619 -3.8593774e-06 -1.8560873e-05 -3.3759028e-06 1.0358644e-05 -330.25619 0 1092509 -330.25619 -330.25619 -1.847688e-06 6.3773485e-07 -2.3608487e-06 -3.8199503e-06 -330.25619 0 Loop time of 0.510533 on 1 procs for 657 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 = -330.243362893 -330.256185362 -330.256185362 Force two-norm initial, final = 1.80617 5.99608e-09 Force max component initial, final = 1.71915 4.73028e-09 Final line search alpha, max atom move = 1 4.73028e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41244 | 0.41244 | 0.41244 | 0.0 | 80.79 Neigh | 0.035312 | 0.035312 | 0.035312 | 0.0 | 6.92 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 3.23 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.11 Other | | 0.04557 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092509 -330.14709 -330.14709 524.32091 136.937 -19.72209 1455.7478 -330.14709 0 1092600 -330.16052 -330.16052 7.018963 2.8075566 12.364435 5.8848978 -330.16052 0 1092700 -330.16074 -330.16074 -0.0026058779 0.2040282 -0.16153279 -0.050313043 -330.16074 0 1092800 -330.16074 -330.16074 -0.60796471 -0.6273452 0.19458205 -1.391131 -330.16074 0 1092900 -330.16074 -330.16074 -0.62751497 -1.7921862 -0.083062365 -0.0072963764 -330.16074 0 1093000 -330.16074 -330.16074 -0.1418701 -0.092099327 -0.35121891 0.017707933 -330.16074 0 1093100 -330.16074 -330.16074 -0.036267204 0.001791637 -0.032636225 -0.077957025 -330.16074 0 1093200 -330.16074 -330.16074 -0.0073886261 -0.0099727958 0.0031342217 -0.015327304 -330.16074 0 1093300 -330.16074 -330.16074 -0.00011702116 -4.9868941e-05 -0.00018327598 -0.00011791858 -330.16074 0 1093400 -330.16074 -330.16074 -1.3952711e-07 -1.0084366e-07 -1.2813448e-07 -1.896032e-07 -330.16074 0 1093466 -330.16074 -330.16074 -2.172146e-08 -1.1382096e-08 -5.2414695e-08 -1.3675875e-09 -330.16074 0 Loop time of 0.756246 on 1 procs for 957 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 = -330.147086089 -330.160738442 -330.160738442 Force two-norm initial, final = 1.8812 6.88812e-11 Force max component initial, final = 1.80387 6.49765e-11 Final line search alpha, max atom move = 1 6.49765e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61689 | 0.61689 | 0.61689 | 0.0 | 81.57 Neigh | 0.045393 | 0.045393 | 0.045393 | 0.0 | 6.00 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 3.13 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.11 Other | | 0.06927 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093466 -330.05142 -330.05142 519.91439 84.749481 14.090744 1460.9029 -330.05142 0 1093500 -330.06403 -330.06403 -44.240215 -55.934088 -30.477808 -46.30875 -330.06403 0 1093600 -330.06461 -330.06461 4.0877204 8.2728844 -0.12831206 4.1185888 -330.06461 0 1093700 -330.06462 -330.06462 -0.32195815 -0.50161661 -0.37132761 -0.092930215 -330.06462 0 1093800 -330.06462 -330.06462 -0.21283372 0.038716633 -0.2274025 -0.44981529 -330.06462 0 1093900 -330.06462 -330.06462 0.079532008 0.093945119 0.080209518 0.064441388 -330.06462 0 1094000 -330.06462 -330.06462 0.098396132 0.094472691 0.13709608 0.063619628 -330.06462 0 1094100 -330.06462 -330.06462 0.09202914 0.10842209 0.10455677 0.063108562 -330.06462 0 1094123 -330.06462 -330.06462 -0.072248741 -0.113789 -0.10352644 0.00056921476 -330.06462 0 Loop time of 0.48355 on 1 procs for 657 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 = -330.051421133 -330.064623008 -330.064623008 Force two-norm initial, final = 1.88183 0.000216879 Force max component initial, final = 1.81092 0.000141139 Final line search alpha, max atom move = 1 0.000141139 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 81.60 Neigh | 0.029888 | 0.029888 | 0.029888 | 0.0 | 6.18 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 3.18 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04298 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1094123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094123 -329.96127 -329.96127 494.25605 44.064377 34.393765 1404.31 -329.96127 0 1094200 -329.97305 -329.97305 24.496486 21.434803 -32.678672 84.733327 -329.97305 0 1094300 -329.97311 -329.97311 1.3296822 -0.32775183 4.1343793 0.18241903 -329.97311 0 1094400 -329.97311 -329.97311 1.1047369 -0.17286286 2.7603382 0.72673523 -329.97311 0 1094500 -329.97311 -329.97311 0.42142826 0.38127732 -0.05008406 0.93309151 -329.97311 0 1094600 -329.97311 -329.97311 0.12915765 0.28309444 0.053211993 0.05116651 -329.97311 0 1094700 -329.97311 -329.97311 0.16098532 0.37153292 -0.072879889 0.18430292 -329.97311 0 1094800 -329.97311 -329.97311 0.023479239 0.033713133 -0.0023339877 0.039058573 -329.97311 0 1094900 -329.97311 -329.97311 -0.0051618255 0.0045765447 -0.012690352 -0.0073716696 -329.97311 0 1094996 -329.97311 -329.97311 -3.7658927e-05 -3.8306089e-05 -3.8334892e-05 -3.6335801e-05 -329.97311 0 Loop time of 0.659265 on 1 procs for 873 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 = -329.961269539 -329.97310789 -329.97310789 Force two-norm initial, final = 1.80604 8.43731e-08 Force max component initial, final = 1.74144 4.75549e-08 Final line search alpha, max atom move = 1 4.75549e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54191 | 0.54191 | 0.54191 | 0.0 | 82.20 Neigh | 0.035816 | 0.035816 | 0.035816 | 0.0 | 5.43 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 3.14 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.05995 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094996 -329.87962 -329.87962 451.36091 11.158291 44.288279 1298.6362 -329.87962 0 1095000 -329.88366 -329.88366 -518.61751 -957.88621 -1262.6512 664.68491 -329.88366 0 1095100 -329.88951 -329.88951 -15.990598 -26.327318 -6.1850222 -15.459454 -329.88951 0 1095200 -329.88953 -329.88953 0.83974781 0.90923271 -5.8233596 7.4333703 -329.88953 0 1095300 -329.88953 -329.88953 0.60917726 0.15048316 1.5683322 0.10871641 -329.88953 0 1095400 -329.88953 -329.88953 0.57591638 -0.1209334 0.77657269 1.0721098 -329.88953 0 1095500 -329.88953 -329.88953 0.14199181 0.053180437 0.54552122 -0.17272624 -329.88953 0 1095600 -329.88953 -329.88953 -0.0024885827 0.1457721 -0.019029184 -0.13420866 -329.88953 0 1095700 -329.88953 -329.88953 0.22559533 0.39038811 0.11258993 0.17380794 -329.88953 0 1095800 -329.88953 -329.88953 -0.0093992677 -0.012916546 -0.016974643 0.0016933852 -329.88953 0 1095900 -329.88953 -329.88953 4.2351246e-05 -5.8436844e-05 -0.00016621853 0.00035170912 -329.88953 0 1095958 -329.88953 -329.88953 0.00034255091 0.00011003098 0.00044991552 0.00046770623 -329.88953 0 Loop time of 0.723648 on 1 procs for 962 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 = -329.879622237 -329.889529087 -329.889529087 Force two-norm initial, final = 1.66881 8.23685e-07 Force max component initial, final = 1.61101 5.80118e-07 Final line search alpha, max atom move = 1 5.80118e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59715 | 0.59715 | 0.59715 | 0.0 | 82.52 Neigh | 0.034648 | 0.034648 | 0.034648 | 0.0 | 4.79 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 3.13 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.12 Other | | 0.06811 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095958 -329.90326 -329.90326 -67.883614 -25.122862 30.816468 -209.34445 -329.90326 0 1096000 -329.90352 -329.90352 -2.1944313 -3.225752 0.68537435 -4.0429162 -329.90352 0 1096100 -329.90353 -329.90353 0.74295197 -0.86481009 2.1386105 0.95505552 -329.90353 0 1096200 -329.90353 -329.90353 -0.13707082 -0.11313977 -0.1460933 -0.15197939 -329.90353 0 1096300 -329.90353 -329.90353 -0.0020366339 0.0069805202 -0.00099284507 -0.012097577 -329.90353 0 1096400 -329.90353 -329.90353 -0.0016147019 -0.00091312489 -0.0012674547 -0.0026635262 -329.90353 0 1096469 -329.90353 -329.90353 5.7624987e-06 4.9310489e-06 1.2181932e-05 1.7451467e-07 -329.90353 0 Loop time of 0.402679 on 1 procs for 511 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 = -329.903259645 -329.903527882 -329.903527882 Force two-norm initial, final = 0.272339 3.0792e-08 Force max component initial, final = 0.259793 1.5116e-08 Final line search alpha, max atom move = 1 1.5116e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33612 | 0.33612 | 0.33612 | 0.0 | 83.47 Neigh | 0.015465 | 0.015465 | 0.015465 | 0.0 | 3.84 Comm | 0.012783 | 0.012783 | 0.012783 | 0.0 | 3.17 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.13 Other | | 0.03767 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1096469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096469 -329.82191 -329.82191 395.42395 -21.044431 50.592773 1156.7235 -329.82191 0 1096500 -329.82927 -329.82927 51.256278 120.15129 -63.864696 97.482236 -329.82927 0 1096600 -329.82964 -329.82964 -2.8849605 -2.1071536 2.5035643 -9.0512921 -329.82964 0 1096700 -329.82965 -329.82965 1.3431227 1.7675012 1.4782631 0.78360375 -329.82965 0 1096800 -329.82965 -329.82965 0.29168251 0.55158619 -0.20642324 0.52988457 -329.82965 0 1096900 -329.82965 -329.82965 0.00012869018 0.002426514 0.0044217936 -0.006462237 -329.82965 0 1097000 -329.82965 -329.82965 0.0048905688 0.006898225 0.0039758752 0.0037976062 -329.82965 0 1097100 -329.82965 -329.82965 -0.0018187855 -0.0023483619 -0.0028708717 -0.00023712291 -329.82965 0 1097200 -329.82965 -329.82965 0.00015025038 0.00013324736 0.00018871204 0.00012879175 -329.82965 0 1097300 -329.82965 -329.82965 1.1189987e-09 -5.5534958e-09 1.391504e-08 -5.0045477e-09 -329.82965 0 1097325 -329.82965 -329.82965 1.3666913e-08 1.1130495e-08 1.4097848e-08 1.5772396e-08 -329.82965 0 Loop time of 0.653801 on 1 procs for 856 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 = -329.821907263 -329.829652005 -329.829652005 Force two-norm initial, final = 1.48644 3.59157e-11 Force max component initial, final = 1.43539 1.95697e-11 Final line search alpha, max atom move = 1 1.95697e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53672 | 0.53672 | 0.53672 | 0.0 | 82.09 Neigh | 0.036561 | 0.036561 | 0.036561 | 0.0 | 5.59 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 3.13 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.12 Other | | 0.05908 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097325 -329.76013 -329.76013 329.597 -48.203983 39.346831 997.64816 -329.76013 0 1097400 -329.76578 -329.76578 -0.47781166 0.00059662165 0.57315462 -2.0071862 -329.76578 0 1097500 -329.76581 -329.76581 0.95109989 1.2021341 1.7497205 -0.098554916 -329.76581 0 1097600 -329.76581 -329.76581 0.095748467 0.19198913 0.090285483 0.0049707927 -329.76581 0 1097700 -329.76582 -329.76582 0.016293944 -0.087869752 -0.25501843 0.39177001 -329.76582 0 1097800 -329.76582 -329.76582 -0.010299102 -0.010172632 -0.014641685 -0.0060829883 -329.76582 0 1097900 -329.76582 -329.76582 0.00046920769 0.00015698574 0.00021017746 0.0010404599 -329.76582 0 1098000 -329.76582 -329.76582 8.0338096e-05 -2.2670359e-05 2.1318531e-05 0.00024236612 -329.76582 0 1098100 -329.76582 -329.76582 8.8083499e-07 9.3135039e-07 9.4387186e-07 7.6728271e-07 -329.76582 0 1098200 -329.76582 -329.76582 9.1837384e-09 1.5869812e-08 4.5844475e-09 7.0969553e-09 -329.76582 0 1098226 -329.76582 -329.76582 1.6254869e-08 4.172912e-08 8.0162545e-09 -9.8076756e-10 -329.76582 0 Loop time of 0.699223 on 1 procs for 901 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 = -329.760127682 -329.765815015 -329.765815015 Force two-norm initial, final = 1.28274 5.39179e-11 Force max component initial, final = 1.2384 5.18212e-11 Final line search alpha, max atom move = 1 5.18212e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58393 | 0.58393 | 0.58393 | 0.0 | 83.51 Neigh | 0.028061 | 0.028061 | 0.028061 | 0.0 | 4.01 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 3.17 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.13 Other | | 0.06397 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098226 -329.70812 -329.70812 265.90014 -61.444747 28.361741 830.78343 -329.70812 0 1098300 -329.71197 -329.71197 -2.0964404 1.647077 -2.7266914 -5.209707 -329.71197 0 1098400 -329.71199 -329.71199 0.51122401 1.0719713 0.59688438 -0.13518362 -329.71199 0 1098500 -329.71199 -329.71199 -0.18316111 0.14285765 -0.1333378 -0.55900317 -329.71199 0 1098600 -329.71199 -329.71199 0.1406691 0.46900453 0.25491169 -0.30190891 -329.71199 0 1098700 -329.71199 -329.71199 0.0095798213 0.0098666818 0.0088155551 0.010057227 -329.71199 0 1098800 -329.71199 -329.71199 0.00034585338 0.002421473 -0.0051584228 0.0037745099 -329.71199 0 1098900 -329.71199 -329.71199 0.00029967446 0.00036859374 0.00058015475 -4.9725132e-05 -329.71199 0 1098912 -329.71199 -329.71199 0.0002816636 0.0012714658 -0.00013745979 -0.00028901523 -329.71199 0 Loop time of 0.514187 on 1 procs for 686 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 = -329.708119659 -329.711992286 -329.711992286 Force two-norm initial, final = 1.06923 2.07233e-06 Force max component initial, final = 1.03155 1.57928e-06 Final line search alpha, max atom move = 1 1.57928e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42409 | 0.42409 | 0.42409 | 0.0 | 82.48 Neigh | 0.02517 | 0.02517 | 0.02517 | 0.0 | 4.90 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 3.29 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.04725 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1098912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098912 -329.66573 -329.66573 201.94482 -60.014216 14.360479 651.48819 -329.66573 0 1099000 -329.66815 -329.66815 -3.3519966 1.8251461 -7.3331328 -4.548003 -329.66815 0 1099100 -329.66816 -329.66816 -1.0461152 -2.6601375 -0.35698481 -0.12122335 -329.66816 0 1099200 -329.66816 -329.66816 -0.48446001 -1.057293 0.23142626 -0.62751328 -329.66816 0 1099300 -329.66816 -329.66816 0.14588434 -0.023812537 -0.049628715 0.51109426 -329.66816 0 1099400 -329.66816 -329.66816 0.00066498969 0.00049687787 0.0020833585 -0.00058526729 -329.66816 0 1099498 -329.66816 -329.66816 -0.00037272379 8.4265876e-05 -0.00072934762 -0.00047308963 -329.66816 0 Loop time of 0.458145 on 1 procs for 586 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 = -329.665728734 -329.668159166 -329.668159166 Force two-norm initial, final = 0.839423 1.11043e-06 Force max component initial, final = 0.809104 9.05942e-07 Final line search alpha, max atom move = 1 9.05942e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37747 | 0.37747 | 0.37747 | 0.0 | 82.39 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 5.23 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 3.13 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04177 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1099498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099498 -329.63323 -329.63323 149.20525 -37.829533 3.0630776 482.38219 -329.63323 0 1099500 -329.63338 -329.63338 -5.1339578 11.829176 16.986245 -44.217294 -329.63338 0 1099600 -329.63457 -329.63457 -5.9589325 -1.6949416 -6.0272377 -10.154618 -329.63457 0 1099700 -329.63458 -329.63458 1.0951286 0.92009961 1.4906689 0.8746174 -329.63458 0 1099800 -329.63458 -329.63458 0.136256 0.13868219 0.28974088 -0.019655068 -329.63458 0 1099900 -329.63458 -329.63458 -0.0098381819 -0.041639428 -0.045463296 0.057588179 -329.63458 0 1100000 -329.63458 -329.63458 0.009104791 0.00025690803 -0.012059383 0.039116848 -329.63458 0 1100100 -329.63458 -329.63458 0.0025551278 0.015725737 0.0072679566 -0.01532831 -329.63458 0 1100200 -329.63458 -329.63458 0.000122374 -5.1583997e-05 0.00034181264 7.689336e-05 -329.63458 0 1100224 -329.63458 -329.63458 -6.3891037e-05 -0.00018653866 -0.0021811196 0.0021759852 -329.63458 0 Loop time of 0.543566 on 1 procs for 726 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 = -329.633232171 -329.634583609 -329.634583609 Force two-norm initial, final = 0.620937 3.846e-06 Force max component initial, final = 0.599193 2.70964e-06 Final line search alpha, max atom move = 1 2.70964e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4561 | 0.4561 | 0.4561 | 0.0 | 83.91 Neigh | 0.020078 | 0.020078 | 0.020078 | 0.0 | 3.69 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 3.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.13 Other | | 0.04948 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100224 -329.61129 -329.61129 104.26109 -4.4437952 -1.8871325 319.11419 -329.61129 0 1100300 -329.61189 -329.61189 -1.7244948 -1.6398575 -3.0212112 -0.5124158 -329.61189 0 1100400 -329.6119 -329.6119 0.75560782 1.5648435 0.66705246 0.034927487 -329.6119 0 1100500 -329.6119 -329.6119 0.13189053 0.25321886 -0.080527944 0.22298069 -329.6119 0 1100600 -329.6119 -329.6119 0.076352914 0.13209946 -0.024710262 0.12166954 -329.6119 0 1100700 -329.6119 -329.6119 0.043868122 0.10899071 -0.030047676 0.052661329 -329.6119 0 1100800 -329.6119 -329.6119 0.066134358 0.021194308 0.051992259 0.12521651 -329.6119 0 1100900 -329.6119 -329.6119 0.0050922653 0.0087345385 0.0048053192 0.001736938 -329.6119 0 1100984 -329.6119 -329.6119 0.00092105644 -0.0027416016 0.0019991601 0.0035056108 -329.6119 0 Loop time of 0.582302 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.611292002 -329.611896491 -329.611896491 Force two-norm initial, final = 0.409843 7.50243e-06 Force max component initial, final = 0.396442 4.355e-06 Final line search alpha, max atom move = 1 4.355e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49136 | 0.49136 | 0.49136 | 0.0 | 84.38 Neigh | 0.01786 | 0.01786 | 0.01786 | 0.0 | 3.07 Comm | 0.017516 | 0.017516 | 0.017516 | 0.0 | 3.01 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.05473 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100984 -329.60069 -329.60069 53.904603 11.306213 -2.868111 153.27571 -329.60069 0 1101000 -329.60083 -329.60083 8.3474615 17.261371 10.53403 -2.7530161 -329.60083 0 1101100 -329.60084 -329.60084 -1.3461466 -2.496337 0.3600784 -1.9021812 -329.60084 0 1101200 -329.60084 -329.60084 0.26301622 0.50801639 0.2188821 0.062150159 -329.60084 0 1101300 -329.60084 -329.60084 0.13981932 0.10514349 0.22620227 0.088112187 -329.60084 0 1101400 -329.60084 -329.60084 0.072085507 0.013900177 0.19863474 0.0037216062 -329.60084 0 1101500 -329.60084 -329.60084 0.046562457 -0.0048737991 0.038204125 0.10635705 -329.60084 0 1101600 -329.60084 -329.60084 0.0017783992 0.0027258131 -0.00017340395 0.0027827886 -329.60084 0 1101700 -329.60084 -329.60084 0.0029219951 0.0033239453 0.0039358079 0.0015062321 -329.60084 0 1101703 -329.60084 -329.60084 -0.0017370877 -0.0013669005 -0.0020392131 -0.0018051495 -329.60084 0 Loop time of 0.512163 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 = -329.600688326 -329.600840831 -329.600840831 Force two-norm initial, final = 0.19792 3.81714e-06 Force max component initial, final = 0.190436 2.53376e-06 Final line search alpha, max atom move = 1 2.53376e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44115 | 0.44115 | 0.44115 | 0.0 | 86.13 Neigh | 0.0076921 | 0.0076921 | 0.0076921 | 0.0 | 1.50 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 2.92 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.13 Other | | 0.04757 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101703 -329.60183 -329.60183 -6.7882675 -0.78549274 -1.1077957 -18.471514 -329.60183 0 1101800 -329.60184 -329.60184 -0.91515732 -0.53915947 -2.3636237 0.15731122 -329.60184 0 1101900 -329.60184 -329.60184 -0.25957088 -0.2559134 0.030929036 -0.55372828 -329.60184 0 1102000 -329.60184 -329.60184 -0.23993235 -0.14998056 -0.6124375 0.042620996 -329.60184 0 1102100 -329.60184 -329.60184 -0.018353901 0.033054235 -0.010408278 -0.077707658 -329.60184 0 1102200 -329.60184 -329.60184 -0.002617731 -0.0057702026 0.0014571722 -0.0035401626 -329.60184 0 1102300 -329.60184 -329.60184 -0.0029476011 -0.0073810212 -0.0025997127 0.0011379307 -329.60184 0 1102350 -329.60184 -329.60184 -0.00092204136 0.00046889797 -0.00097315291 -0.0022618691 -329.60184 0 Loop time of 0.50416 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601827602 -329.601842866 -329.601842866 Force two-norm initial, final = 0.0285 3.15829e-06 Force max component initial, final = 0.0229509 2.81038e-06 Final line search alpha, max atom move = 1 2.81038e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 86.52 Neigh | 0.0031452 | 0.0031452 | 0.0031452 | 0.0 | 0.62 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 2.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.13 Other | | 0.04918 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102350 -329.61466 -329.61466 -65.007574 -10.431807 0.47499347 -185.06591 -329.61466 0 1102400 -329.61487 -329.61487 0.6747036 0.71112215 0.84396396 0.4690247 -329.61487 0 1102500 -329.61487 -329.61487 0.1098742 0.10661934 0.11528351 0.10771974 -329.61487 0 1102600 -329.61487 -329.61487 0.066272751 0.11681503 0.1054406 -0.023437374 -329.61487 0 1102700 -329.61487 -329.61487 0.021388605 -0.018707465 0.0371007 0.04577258 -329.61487 0 1102800 -329.61487 -329.61487 0.004312145 -0.010034136 0.016979475 0.0059910962 -329.61487 0 1102900 -329.61487 -329.61487 0.002089905 0.0063344841 -0.0019148325 0.0018500636 -329.61487 0 1103000 -329.61487 -329.61487 0.00015033981 0.00033634699 -5.511244e-05 0.00016978489 -329.61487 0 1103023 -329.61487 -329.61487 -0.00010822165 4.3966725e-05 -0.00020715841 -0.00016147325 -329.61487 0 Loop time of 0.546678 on 1 procs for 673 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.614656119 -329.614870843 -329.614870843 Force two-norm initial, final = 0.238191 4.53349e-07 Force max component initial, final = 0.229944 2.57375e-07 Final line search alpha, max atom move = 1 2.57375e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46649 | 0.46649 | 0.46649 | 0.0 | 85.33 Neigh | 0.0096133 | 0.0096133 | 0.0096133 | 0.0 | 1.76 Comm | 0.016332 | 0.016332 | 0.016332 | 0.0 | 2.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05344 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1103023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103023 -329.63874 -329.63874 -108.73428 8.26426 -0.27563324 -334.19146 -329.63874 0 1103100 -329.63944 -329.63944 -5.8871322 -9.5501941 -12.613746 4.502543 -329.63944 0 1103200 -329.63944 -329.63944 -0.42374702 -0.31860247 -0.27563555 -0.67700305 -329.63944 0 1103300 -329.63944 -329.63944 -0.47945349 -1.1307843 -0.25088014 -0.056695994 -329.63944 0 1103400 -329.63944 -329.63944 -0.38425106 -1.6129681 -0.32589837 0.78611334 -329.63944 0 1103500 -329.63944 -329.63944 -0.069854616 -0.13076858 -0.1117321 0.03293683 -329.63944 0 1103600 -329.63944 -329.63944 -0.040768907 -0.03577304 -0.1081489 0.021615214 -329.63944 0 1103700 -329.63944 -329.63944 0.029408419 -0.038487211 0.13278427 -0.0060718057 -329.63944 0 1103800 -329.63944 -329.63944 0.0039249898 0.0046245018 0.0028822605 0.0042682071 -329.63944 0 1103900 -329.63944 -329.63944 -7.3212791e-06 -0.00022754303 -5.5994175e-05 0.00026157337 -329.63944 0 1104000 -329.63944 -329.63944 -1.7576986e-07 -3.152715e-07 1.6150797e-07 -3.7354606e-07 -329.63944 0 1104045 -329.63944 -329.63944 9.2526277e-08 -1.7612418e-07 -4.8329089e-07 9.3699389e-07 -329.63944 0 Loop time of 0.779145 on 1 procs for 1022 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63874129 -329.639441646 -329.639441646 Force two-norm initial, final = 0.429235 1.34622e-09 Force max component initial, final = 0.415207 1.16417e-09 Final line search alpha, max atom move = 1 1.16417e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66815 | 0.66815 | 0.66815 | 0.0 | 85.75 Neigh | 0.012466 | 0.012466 | 0.012466 | 0.0 | 1.60 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 2.97 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.13 Other | | 0.07424 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1104045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104045 -329.67339 -329.67339 -147.37973 39.028476 -5.3731592 -475.79451 -329.67339 0 1104100 -329.67481 -329.67481 3.5828717 8.4498245 1.5674151 0.73137542 -329.67481 0 1104200 -329.67484 -329.67484 0.82722083 1.6864126 2.2316329 -1.436383 -329.67484 0 1104300 -329.67484 -329.67484 -0.41611426 -0.34369334 -0.019626692 -0.88502275 -329.67484 0 1104400 -329.67484 -329.67484 -0.0017544243 -0.028058812 4.7271394e-05 0.022748268 -329.67484 0 1104500 -329.67484 -329.67484 0.02294375 0.053214959 0.025466781 -0.0098504901 -329.67484 0 1104600 -329.67484 -329.67484 0.0030450659 0.0031515636 0.0024523774 0.0035312568 -329.67484 0 1104700 -329.67484 -329.67484 1.0010406e-05 -0.00015255174 -0.00023661396 0.00041919692 -329.67484 0 1104733 -329.67484 -329.67484 1.6001483e-05 3.609834e-05 2.888952e-05 -1.6983411e-05 -329.67484 0 Loop time of 0.547637 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 = -329.67339446 -329.674843345 -329.674843345 Force two-norm initial, final = 0.612753 9.10789e-08 Force max component initial, final = 0.591077 4.48356e-08 Final line search alpha, max atom move = 1 4.48356e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45213 | 0.45213 | 0.45213 | 0.0 | 82.56 Neigh | 0.027295 | 0.027295 | 0.027295 | 0.0 | 4.98 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 3.18 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.05005 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1104733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104733 -329.71813 -329.71813 -191.96046 56.614006 -14.214418 -618.28095 -329.71813 0 1104800 -329.72061 -329.72061 6.0024588 6.7309833 5.1229482 6.153445 -329.72061 0 1104900 -329.72064 -329.72064 -0.48040853 -2.2603893 -0.52137743 1.3405412 -329.72064 0 1105000 -329.72064 -329.72064 -0.63856703 -0.67237824 -0.27845199 -0.96487087 -329.72064 0 1105100 -329.72064 -329.72064 0.00024865756 0.0085039423 -0.0091204781 0.0013625084 -329.72064 0 1105200 -329.72064 -329.72064 4.1002182e-05 -3.5766061e-05 0.00012056008 3.8212528e-05 -329.72064 0 1105300 -329.72064 -329.72064 2.0940661e-06 1.4059968e-06 1.0141955e-06 3.8620061e-06 -329.72064 0 1105400 -329.72064 -329.72064 -3.7539873e-08 -6.2811742e-08 -3.7367534e-08 -1.2440343e-08 -329.72064 0 1105500 -329.72064 -329.72064 7.7724471e-08 3.0435262e-08 1.0536805e-07 9.7370102e-08 -329.72064 0 1105535 -329.72064 -329.72064 -2.8800994e-09 -1.171603e-10 -3.8870681e-09 -4.6360699e-09 -329.72064 0 Loop time of 0.644658 on 1 procs for 802 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 = -329.718131292 -329.720635848 -329.720635848 Force two-norm initial, final = 0.79677 1.05246e-11 Force max component initial, final = 0.767978 5.75901e-12 Final line search alpha, max atom move = 1 5.75901e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54137 | 0.54137 | 0.54137 | 0.0 | 83.98 Neigh | 0.022163 | 0.022163 | 0.022163 | 0.0 | 3.44 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 3.04 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.13 Other | | 0.06052 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105535 -329.77301 -329.77301 -247.05393 51.052524 -27.00951 -765.20481 -329.77301 0 1105600 -329.77685 -329.77685 22.562027 12.463653 22.181051 33.041377 -329.77685 0 1105700 -329.7769 -329.7769 -0.22958828 -0.61087227 -0.11062632 0.032733753 -329.7769 0 1105800 -329.7769 -329.7769 -0.75543832 -1.6879239 -0.107886 -0.47050507 -329.7769 0 1105900 -329.7769 -329.7769 -0.013584175 0.16895818 -0.67842506 0.46871436 -329.7769 0 1106000 -329.7769 -329.7769 0.20152945 0.36077872 0.29112264 -0.047313013 -329.7769 0 1106100 -329.7769 -329.7769 -0.041633159 -0.046802822 -0.038499203 -0.039597453 -329.7769 0 1106188 -329.7769 -329.7769 0.00041439374 0.00074100675 0.00042064321 8.1531252e-05 -329.7769 0 Loop time of 0.534692 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 = -329.773007443 -329.776900928 -329.776900928 Force two-norm initial, final = 0.98412 1.08229e-06 Force max component initial, final = 0.950298 9.19914e-07 Final line search alpha, max atom move = 1 9.19914e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43616 | 0.43616 | 0.43616 | 0.0 | 81.57 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 5.99 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 3.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.11 Other | | 0.04897 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106188 -329.83852 -329.83852 -306.93994 28.764654 -40.276673 -909.3078 -329.83852 0 1106200 -329.84346 -329.84346 52.075672 -30.055085 210.18373 -23.901632 -329.84346 0 1106300 -329.84412 -329.84412 -0.86989539 0.91632184 -2.3058745 -1.2201336 -329.84412 0 1106400 -329.84414 -329.84414 -0.1208709 -0.27057461 -0.017765662 -0.07427242 -329.84414 0 1106500 -329.84414 -329.84414 -0.063526839 -0.061995488 0.015327804 -0.14391283 -329.84414 0 1106600 -329.84414 -329.84414 -0.17638231 -0.20356082 -0.051324666 -0.27426145 -329.84414 0 1106700 -329.84414 -329.84414 -0.023436653 -0.016771082 0.016632966 -0.070171843 -329.84414 0 1106784 -329.84414 -329.84414 0.0036044826 0.0062721425 0.003378268 0.0011630371 -329.84414 0 Loop time of 0.493992 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.838523536 -329.844137235 -329.844137235 Force two-norm initial, final = 1.16749 9.99904e-06 Force max component initial, final = 1.12899 7.78407e-06 Final line search alpha, max atom move = 1 7.78407e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40101 | 0.40101 | 0.40101 | 0.0 | 81.18 Neigh | 0.031506 | 0.031506 | 0.031506 | 0.0 | 6.38 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 3.15 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.04526 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106784 -329.91523 -329.91523 -356.12019 6.3426721 -44.801481 -1029.9018 -329.91523 0 1106800 -329.9219 -329.9219 115.1505 56.66194 203.75268 85.036873 -329.9219 0 1106900 -329.92267 -329.92267 -5.2018292 -5.8067581 -2.5623294 -7.2364001 -329.92267 0 1107000 -329.9227 -329.9227 -0.36439182 -0.39892547 -1.0384572 0.34420723 -329.9227 0 1107100 -329.9227 -329.9227 -0.56651977 -1.2849826 0.37826481 -0.79284153 -329.9227 0 1107200 -329.9227 -329.9227 0.0011557543 0.0024841897 -0.0031730316 0.0041561048 -329.9227 0 1107300 -329.9227 -329.9227 -3.6026026e-05 -1.6559096e-05 -0.0004911078 0.00039958882 -329.9227 0 1107400 -329.9227 -329.9227 -3.6740701e-07 -2.1819356e-05 2.7672866e-06 1.7949848e-05 -329.9227 0 1107419 -329.9227 -329.9227 9.8525531e-06 7.8699073e-06 5.5144886e-05 -3.3457134e-05 -329.9227 0 Loop time of 0.511223 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.915229562 -329.922698456 -329.922698456 Force two-norm initial, final = 1.32215 8.11899e-08 Force max component initial, final = 1.27835 6.84259e-08 Final line search alpha, max atom move = 1 6.84259e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41014 | 0.41014 | 0.41014 | 0.0 | 80.23 Neigh | 0.038813 | 0.038813 | 0.038813 | 0.0 | 7.59 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04513 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107419 -330.00256 -330.00256 -391.88783 -14.226161 -44.878149 -1116.5592 -330.00256 0 1107500 -330.01147 -330.01147 10.279184 3.5031972 15.701156 11.633199 -330.01147 0 1107600 -330.01163 -330.01163 0.48503636 0.51075078 -0.082277215 1.0266355 -330.01163 0 1107700 -330.01163 -330.01163 1.4715252 1.8354086 -0.45376231 3.0329294 -330.01163 0 1107800 -330.01163 -330.01163 0.2250478 0.45791609 0.33568608 -0.11845877 -330.01163 0 1107900 -330.01163 -330.01163 0.068822058 0.18107327 -0.012361823 0.037754727 -330.01163 0 1108000 -330.01163 -330.01163 0.055053913 0.073772596 0.13028741 -0.038898264 -330.01163 0 1108100 -330.01163 -330.01163 0.025123315 0.015606574 0.061098288 -0.0013349182 -330.01163 0 1108120 -330.01163 -330.01163 0.01175103 0.020614662 0.01610627 -0.0014678409 -330.01163 0 Loop time of 0.557386 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.002555285 -330.011628403 -330.011628403 Force two-norm initial, final = 1.43452 3.4741e-05 Force max component initial, final = 1.38544 2.55648e-05 Final line search alpha, max atom move = 1 2.55648e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44785 | 0.44785 | 0.44785 | 0.0 | 80.35 Neigh | 0.042251 | 0.042251 | 0.042251 | 0.0 | 7.58 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 3.19 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.04872 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108120 -330.09777 -330.09777 -403.46114 -27.809726 -30.677183 -1151.8965 -330.09777 0 1108200 -330.10791 -330.10791 13.059378 10.658281 4.4781156 24.041739 -330.10791 0 1108300 -330.10799 -330.10799 0.33057055 0.21335336 0.075316032 0.70304227 -330.10799 0 1108400 -330.10799 -330.10799 -0.17635334 -0.15691708 -0.28881885 -0.083324076 -330.10799 0 1108500 -330.10799 -330.10799 -0.064305379 -0.13834489 -0.025036896 -0.029534355 -330.10799 0 1108580 -330.10799 -330.10799 -0.0029321168 -0.0032249096 -0.0046346749 -0.00093676594 -330.10799 0 Loop time of 0.354756 on 1 procs for 460 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 = -330.097767887 -330.107993751 -330.107993751 Force two-norm initial, final = 1.48217 7.16564e-06 Force max component initial, final = 1.42877 5.74671e-06 Final line search alpha, max atom move = 1 5.74671e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28303 | 0.28303 | 0.28303 | 0.0 | 79.78 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 8.28 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 3.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.12 Other | | 0.03042 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108580 -330.19624 -330.19624 -404.76307 -57.334831 -14.761454 -1142.1929 -330.19624 0 1108600 -330.2062 -330.2062 -20.358125 -19.279404 7.2827076 -49.077678 -330.2062 0 1108700 -330.20696 -330.20696 -3.2537129 -11.905718 -0.77166496 2.9162442 -330.20696 0 1108800 -330.20696 -330.20696 -0.9636889 0.41381005 -1.0239037 -2.280973 -330.20696 0 1108900 -330.20697 -330.20697 -1.9574537 -2.4360062 -4.3743117 0.93795675 -330.20697 0 1109000 -330.20697 -330.20697 0.05496989 0.095559315 0.040050137 0.02930022 -330.20697 0 1109100 -330.20697 -330.20697 0.047198169 -0.02171161 0.09810616 0.065199957 -330.20697 0 1109200 -330.20697 -330.20697 0.029892195 -0.019756434 0.068400418 0.041032601 -330.20697 0 1109240 -330.20697 -330.20697 0.0030027486 -0.0014856101 0.0055562318 0.004937624 -330.20697 0 Loop time of 0.538963 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.196244705 -330.20696586 -330.20696586 Force two-norm initial, final = 1.4731 1.01361e-05 Force max component initial, final = 1.41624 6.88689e-06 Final line search alpha, max atom move = 1 6.88689e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43425 | 0.43425 | 0.43425 | 0.0 | 80.57 Neigh | 0.038944 | 0.038944 | 0.038944 | 0.0 | 7.23 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 3.16 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.12 Other | | 0.04798 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 105 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 : 1109240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109240 -330.29185 -330.29185 -386.71094 -95.305182 11.399952 -1076.2276 -330.29185 0 1109300 -330.30195 -330.30195 -11.675568 9.0331009 -27.765102 -16.294704 -330.30195 0 1109400 -330.30214 -330.30214 0.98796743 3.7317216 0.47381322 -1.2416325 -330.30214 0 1109500 -330.30214 -330.30214 0.3117088 -0.30702514 0.17604305 1.0661085 -330.30214 0 1109600 -330.30214 -330.30214 -0.03521651 -0.05171849 -0.039894984 -0.014036056 -330.30214 0 1109700 -330.30214 -330.30214 0.10354965 0.042361833 0.15652317 0.11176395 -330.30214 0 1109785 -330.30214 -330.30214 -0.005691126 0.0094312955 -0.005620589 -0.020884085 -330.30214 0 Loop time of 0.494367 on 1 procs for 545 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 = -330.29184986 -330.30214247 -330.30214247 Force two-norm initial, final = 1.39359 3.09559e-05 Force max component initial, final = 1.33399 2.58931e-05 Final line search alpha, max atom move = 1 2.58931e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39922 | 0.39922 | 0.39922 | 0.0 | 80.75 Neigh | 0.03876 | 0.03876 | 0.03876 | 0.0 | 7.84 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 3.02 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04086 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 99 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 : 1109785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109785 -330.37704 -330.37704 -337.23596 -130.4143 51.101718 -932.39529 -330.37704 0 1109800 -330.38457 -330.38457 -88.285766 -170.03159 6.0176294 -100.84334 -330.38457 0 1109900 -330.38556 -330.38556 7.819649 -1.4491797 13.445029 11.463098 -330.38556 0 1110000 -330.38556 -330.38556 2.3211755 2.5463894 4.8041701 -0.38703301 -330.38556 0 1110100 -330.38557 -330.38557 2.0236954 3.767764 -1.1070662 3.4103885 -330.38557 0 1110200 -330.38557 -330.38557 0.0052279432 -0.0079279254 0.0093424853 0.01426927 -330.38557 0 1110300 -330.38557 -330.38557 0.022797371 0.037970577 0.012204316 0.018217221 -330.38557 0 1110400 -330.38557 -330.38557 0.0015685389 0.0026611366 0.0010424207 0.0010020595 -330.38557 0 1110500 -330.38557 -330.38557 3.8313205e-08 -1.3482515e-05 1.1635078e-05 1.9623767e-06 -330.38557 0 1110558 -330.38557 -330.38557 2.1129348e-09 -5.2842952e-10 5.8966464e-09 9.7058761e-10 -330.38557 0 Loop time of 0.684857 on 1 procs for 773 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.377043578 -330.38556981 -330.38556981 Force two-norm initial, final = 1.21734 3.0513e-11 Force max component initial, final = 1.15535 7.30368e-12 Final line search alpha, max atom move = 1 7.30368e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55548 | 0.55548 | 0.55548 | 0.0 | 81.11 Neigh | 0.033044 | 0.033044 | 0.033044 | 0.0 | 4.82 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 2.94 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.11 Other | | 0.07525 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 79 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 : 1110558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110558 -330.44335 -330.44335 -251.24091 -157.09675 92.605863 -689.23183 -330.44335 0 1110600 -330.44842 -330.44842 71.082405 52.253442 57.077735 103.91604 -330.44842 0 1110700 -330.44874 -330.44874 -0.64458814 -0.59138939 -0.62865921 -0.71371581 -330.44874 0 1110800 -330.44874 -330.44874 -1.7498028 -0.26528063 -4.1479914 -0.83613639 -330.44874 0 1110900 -330.44874 -330.44874 -0.48367024 0.20643138 -0.68580022 -0.97164188 -330.44874 0 1111000 -330.44874 -330.44874 0.12557026 0.28746522 0.22527052 -0.13602496 -330.44874 0 1111100 -330.44874 -330.44874 -0.0041068492 0.0028124008 0.029398769 -0.044531717 -330.44874 0 1111200 -330.44874 -330.44874 0.00024629914 0.0039530976 -0.0016883081 -0.001525892 -330.44874 0 1111300 -330.44874 -330.44874 -8.5727579e-05 -0.00020802022 -7.6307116e-05 2.7144594e-05 -330.44874 0 1111400 -330.44874 -330.44874 8.5278999e-08 5.0563137e-07 -2.8638021e-07 3.6585838e-08 -330.44874 0 1111500 -330.44874 -330.44874 -6.5113707e-09 -2.1262065e-08 -8.5955032e-08 8.7682986e-08 -330.44874 0 1111548 -330.44874 -330.44874 4.0480507e-09 2.0825663e-09 -2.011198e-09 1.2072784e-08 -330.44874 0 Loop time of 0.807336 on 1 procs for 990 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44335484 -330.44874302 -330.44874302 Force two-norm initial, final = 0.920388 1.87459e-11 Force max component initial, final = 0.853805 1.49591e-11 Final line search alpha, max atom move = 1 1.49591e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67127 | 0.67127 | 0.67127 | 0.0 | 83.15 Neigh | 0.033597 | 0.033597 | 0.033597 | 0.0 | 4.16 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 3.11 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.12 Other | | 0.07616 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111548 -330.48423 -330.48423 -123.8612 -156.24322 136.1179 -351.45828 -330.48423 0 1111600 -330.48588 -330.48588 18.497902 -0.70291172 18.890164 37.306454 -330.48588 0 1111700 -330.48594 -330.48594 -0.45979434 -1.4542576 0.90676333 -0.83188877 -330.48594 0 1111800 -330.48594 -330.48594 1.9853187 4.2253532 1.4467732 0.28382974 -330.48594 0 1111900 -330.48595 -330.48595 0.073398066 0.035778168 0.014203849 0.17021218 -330.48595 0 1112000 -330.48595 -330.48595 -0.0016882826 -0.071400483 0.060468255 0.0058673803 -330.48595 0 1112100 -330.48595 -330.48595 -0.0012826288 0.0035505818 -0.0090505124 0.0016520444 -330.48595 0 1112200 -330.48595 -330.48595 -4.2952839e-05 -0.0012465625 -0.00075913978 0.0018768437 -330.48595 0 1112275 -330.48595 -330.48595 -1.314675e-05 -1.1831897e-05 -1.447156e-05 -1.3136794e-05 -330.48595 0 Loop time of 1.03687 on 1 procs for 727 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 = -330.48423008 -330.485945313 -330.485945313 Force two-norm initial, final = 0.524295 3.71021e-08 Force max component initial, final = 0.43528 1.79164e-08 Final line search alpha, max atom move = 1 1.79164e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83033 | 0.83033 | 0.83033 | 0.0 | 80.08 Neigh | 0.072042 | 0.072042 | 0.072042 | 0.0 | 6.95 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 1.72 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.07 Other | | 0.1159 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112275 -330.49768 -330.49768 -7.9124054 -157.92144 176.30517 -42.120942 -330.49768 0 1112300 -330.49781 -330.49781 -14.904717 -12.44248 -12.915881 -19.35579 -330.49781 0 1112400 -330.49782 -330.49782 1.3299442 3.1567898 0.39002615 0.44301669 -330.49782 0 1112500 -330.49782 -330.49782 1.3313991 -0.039610366 0.86937078 3.1644368 -330.49782 0 1112600 -330.49782 -330.49782 0.89001369 0.96019847 1.7977642 -0.08792162 -330.49782 0 1112700 -330.49782 -330.49782 -0.056764619 -0.30162835 0.28840255 -0.15706806 -330.49782 0 1112800 -330.49782 -330.49782 0.045483985 0.062261181 -0.026376906 0.10056768 -330.49782 0 1112900 -330.49782 -330.49782 0.0037296843 0.0045743567 0.016249991 -0.0096352953 -330.49782 0 1113000 -330.49782 -330.49782 -0.00030210472 -0.0014521883 0.00093222148 -0.00038634737 -330.49782 0 1113100 -330.49782 -330.49782 2.8348586e-05 1.5026817e-05 -4.2084473e-05 0.00011210341 -330.49782 0 1113200 -330.49782 -330.49782 -1.2446165e-06 2.7815207e-07 -1.3116077e-06 -2.7003938e-06 -330.49782 0 1113251 -330.49782 -330.49782 5.7963202e-07 7.5089672e-07 7.0322331e-07 2.8477602e-07 -330.49782 0 Loop time of 0.992248 on 1 procs for 976 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 = -330.497681614 -330.497821045 -330.497821045 Force two-norm initial, final = 0.299687 1.49169e-09 Force max component initial, final = 0.218327 9.30065e-10 Final line search alpha, max atom move = 1 9.30065e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88102 | 0.88102 | 0.88102 | 0.0 | 88.79 Neigh | 0.0089037 | 0.0089037 | 0.0089037 | 0.0 | 0.90 Comm | 0.020835 | 0.020835 | 0.020835 | 0.0 | 2.10 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.08044 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1113251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113251 -330.48657 -330.48657 98.57189 -172.44784 226.07696 242.08655 -330.48657 0 1113300 -330.48719 -330.48719 5.5972088 3.5698883 7.34967 5.8720681 -330.48719 0 1113400 -330.48721 -330.48721 -2.5942936 -2.0635247 -1.4604176 -4.2589384 -330.48721 0 1113500 -330.48721 -330.48721 -0.17702371 0.018315335 -0.38343208 -0.16595437 -330.48721 0 1113600 -330.48721 -330.48721 -0.16674789 -0.063398963 -0.17266557 -0.26417914 -330.48721 0 1113700 -330.48721 -330.48721 -0.010616071 -0.032546396 0.0089759029 -0.0082777191 -330.48721 0 1113800 -330.48721 -330.48721 -0.0042478951 -0.0052280771 0.002760561 -0.010276169 -330.48721 0 1113900 -330.48721 -330.48721 -7.3319037e-05 -0.0001081831 -6.3495728e-05 -4.8278279e-05 -330.48721 0 1113940 -330.48721 -330.48721 -0.00012356183 -4.6127133e-05 -0.00010116469 -0.00022339366 -330.48721 0 Loop time of 0.548258 on 1 procs for 689 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 = -330.486569564 -330.48720776 -330.48720776 Force two-norm initial, final = 0.471862 3.21349e-07 Force max component initial, final = 0.299786 2.76616e-07 Final line search alpha, max atom move = 1 2.76616e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45005 | 0.45005 | 0.45005 | 0.0 | 82.09 Neigh | 0.031096 | 0.031096 | 0.031096 | 0.0 | 5.67 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 3.05 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.04963 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1113940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113940 -330.45723 -330.45723 167.39649 -186.15536 249.38887 438.95596 -330.45723 0 1114000 -330.45891 -330.45891 -6.5266967 -2.8095394 0.3432031 -17.113754 -330.45891 0 1114100 -330.45894 -330.45894 -2.0457897 0.3576948 0.66785944 -7.1629233 -330.45894 0 1114200 -330.45894 -330.45894 0.059687595 -0.10974607 0.035895371 0.25291348 -330.45894 0 1114300 -330.45894 -330.45894 -0.2303299 -0.18946247 -0.28766814 -0.2138591 -330.45894 0 1114400 -330.45894 -330.45894 -0.010450557 0.0054474129 -0.0091143214 -0.027684764 -330.45894 0 1114500 -330.45894 -330.45894 -0.00013311892 -0.00086603218 -6.6494709e-05 0.00053317014 -330.45894 0 1114600 -330.45894 -330.45894 7.5384975e-06 4.1816196e-06 -4.9228029e-06 2.3356676e-05 -330.45894 0 1114700 -330.45894 -330.45894 -9.2685695e-08 -1.1537636e-06 1.0090409e-06 -1.3333437e-07 -330.45894 0 1114762 -330.45894 -330.45894 1.1608081e-09 1.6453647e-09 7.3062986e-10 1.1064297e-09 -330.45894 0 Loop time of 0.670671 on 1 procs for 822 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457226077 -330.458937816 -330.458937816 Force two-norm initial, final = 0.686482 6.24594e-12 Force max component initial, final = 0.543612 2.03858e-12 Final line search alpha, max atom move = 1 2.03858e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54356 | 0.54356 | 0.54356 | 0.0 | 81.05 Neigh | 0.049015 | 0.049015 | 0.049015 | 0.0 | 7.31 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.86 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.05798 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1114762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114762 -330.41745 -330.41745 189.20564 -191.59565 240.87968 518.33288 -330.41745 0 1114800 -330.41965 -330.41965 -11.008543 -56.748925 24.032889 -0.30959363 -330.41965 0 1114900 -330.41973 -330.41973 0.83482523 0.11670857 -0.42028174 2.8080489 -330.41973 0 1115000 -330.41973 -330.41973 0.70314591 1.2108225 -0.55304609 1.4516613 -330.41973 0 1115100 -330.41973 -330.41973 0.89263773 2.0851204 0.026551633 0.56624115 -330.41973 0 1115200 -330.41973 -330.41973 0.062324921 0.050043336 0.1414776 -0.0045461701 -330.41973 0 1115300 -330.41973 -330.41973 0.031552654 0.05508356 0.0031426145 0.036431788 -330.41973 0 1115400 -330.41973 -330.41973 0.015535063 0.018705857 0.0026350825 0.025264249 -330.41973 0 1115500 -330.41973 -330.41973 0.00019156797 0.00034665338 0.00017352301 5.4527536e-05 -330.41973 0 1115600 -330.41973 -330.41973 -3.5217598e-06 -5.8971248e-07 -1.2364435e-06 -8.7391235e-06 -330.41973 0 1115700 -330.41973 -330.41973 7.1914537e-08 2.3522256e-08 1.1577525e-07 7.6446107e-08 -330.41973 0 1115719 -330.41973 -330.41973 -5.1576512e-10 3.2521765e-09 -1.4734985e-09 -3.3259734e-09 -330.41973 0 Loop time of 0.843586 on 1 procs for 957 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 = -330.417449324 -330.419727708 -330.419727708 Force two-norm initial, final = 0.771511 1.28377e-11 Force max component initial, final = 0.641984 4.22512e-12 Final line search alpha, max atom move = 1 4.22512e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71112 | 0.71112 | 0.71112 | 0.0 | 84.30 Neigh | 0.022219 | 0.022219 | 0.022219 | 0.0 | 2.63 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 2.55 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.08767 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1115719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115719 -330.37367 -330.37367 187.8767 -178.13246 216.42788 525.33467 -330.37367 0 1115800 -330.37586 -330.37586 4.7839189 7.6476991 2.9024277 3.80163 -330.37586 0 1115900 -330.37588 -330.37588 -0.27083341 0.0333584 -0.34277591 -0.50308272 -330.37588 0 1116000 -330.37588 -330.37588 -0.24565156 -0.24267182 -0.070273405 -0.42400947 -330.37588 0 1116100 -330.37588 -330.37588 -0.33256236 -0.012617512 0.065350063 -1.0504196 -330.37588 0 1116200 -330.37588 -330.37588 -0.070295794 -0.067229707 -0.0084063554 -0.13525132 -330.37588 0 1116300 -330.37588 -330.37588 -0.030948294 -0.024006795 -0.068607402 -0.00023068541 -330.37588 0 1116400 -330.37588 -330.37588 -0.034050653 0.0061020008 -0.032225869 -0.076028092 -330.37588 0 1116500 -330.37588 -330.37588 -8.3435021e-05 -0.0018298237 0.0022932832 -0.00071376451 -330.37588 0 1116600 -330.37588 -330.37588 1.027737e-06 8.9907944e-07 1.0475849e-06 1.1365466e-06 -330.37588 0 1116690 -330.37588 -330.37588 -4.2417314e-09 -9.5426564e-09 -5.2351243e-09 2.0525865e-09 -330.37588 0 Loop time of 0.842125 on 1 procs for 971 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373667254 -330.375880791 -330.375880791 Force two-norm initial, final = 0.763173 1.44167e-11 Force max component initial, final = 0.650738 1.18253e-11 Final line search alpha, max atom move = 1 1.18253e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70555 | 0.70555 | 0.70555 | 0.0 | 83.78 Neigh | 0.020682 | 0.020682 | 0.020682 | 0.0 | 2.46 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 3.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.08431 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116690 -330.33083 -330.33083 175.17283 -141.08875 183.94023 482.66702 -330.33083 0 1116700 -330.33244 -330.33244 180.924 137.14482 209.23931 196.38785 -330.33244 0 1116800 -330.33266 -330.33266 -0.049805512 1.1157555 -1.329314 0.064141921 -330.33266 0 1116900 -330.33266 -330.33266 -0.71381622 0.40648474 -1.3342088 -1.2137246 -330.33266 0 1117000 -330.33266 -330.33266 0.14480482 0.6540021 1.7277484 -1.9473361 -330.33266 0 1117100 -330.33266 -330.33266 -0.11422619 -0.099155149 -0.11521732 -0.12830609 -330.33266 0 1117200 -330.33266 -330.33266 0.028129097 0.030991364 0.02448003 0.028915896 -330.33266 0 1117300 -330.33266 -330.33266 -0.0004073759 -0.00071455071 -0.00030305226 -0.00020452473 -330.33266 0 1117324 -330.33266 -330.33266 -0.00011119898 -1.920194e-05 -0.00022481849 -8.9576503e-05 -330.33266 0 Loop time of 0.514184 on 1 procs for 634 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330832149 -330.332659361 -330.332659361 Force two-norm initial, final = 0.687164 7.99776e-07 Force max component initial, final = 0.597954 2.78525e-07 Final line search alpha, max atom move = 1 2.78525e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42203 | 0.42203 | 0.42203 | 0.0 | 82.08 Neigh | 0.024972 | 0.024972 | 0.024972 | 0.0 | 4.86 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 4.49 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.11 Other | | 0.04338 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117324 -330.29306 -330.29306 156.46976 -82.700039 146.32541 405.78391 -330.29306 0 1117400 -330.29435 -330.29435 -3.9744504 -14.879612 6.2411203 -3.2848592 -330.29435 0 1117500 -330.29436 -330.29436 0.26233084 0.77378488 -0.94486305 0.9580707 -330.29436 0 1117600 -330.29436 -330.29436 0.13865645 -0.70686064 1.0163979 0.10643214 -330.29436 0 1117700 -330.29436 -330.29436 -0.045959932 -0.26120419 -0.060593447 0.18391784 -330.29436 0 1117758 -330.29436 -330.29436 0.017732141 0.007265928 0.014691211 0.031239284 -330.29436 0 Loop time of 0.332679 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.2930637 -330.294358779 -330.294358779 Force two-norm initial, final = 0.564813 4.85109e-05 Force max component initial, final = 0.502763 3.87023e-05 Final line search alpha, max atom move = 1 3.87023e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27306 | 0.27306 | 0.27306 | 0.0 | 82.08 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 5.65 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 3.14 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.02993 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1117758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117758 -330.26357 -330.26357 129.82482 -20.395467 105.34549 304.52445 -330.26357 0 1117800 -330.26429 -330.26429 3.5583181 -0.71444014 2.2863385 9.103056 -330.26429 0 1117900 -330.26431 -330.26431 0.7993409 0.73914254 0.74951074 0.90936943 -330.26431 0 1118000 -330.26431 -330.26431 0.35111428 -0.35104984 1.3327225 0.071670179 -330.26431 0 1118100 -330.26431 -330.26431 0.057191799 -0.075668851 0.061851335 0.18539291 -330.26431 0 1118200 -330.26431 -330.26431 0.18374669 0.13252258 -0.022481013 0.4411985 -330.26431 0 1118300 -330.26431 -330.26431 0.0073768699 0.01693759 0.0046532179 0.00053980146 -330.26431 0 1118400 -330.26431 -330.26431 0.010501156 0.016514646 0.010288513 0.0047003089 -330.26431 0 1118500 -330.26431 -330.26431 5.6370697e-05 0.00071649936 0.00043635538 -0.00098374265 -330.26431 0 1118600 -330.26431 -330.26431 -3.3264199e-06 -2.438597e-05 -5.2531298e-05 6.6938008e-05 -330.26431 0 1118700 -330.26431 -330.26431 -3.7198881e-07 -3.8676258e-07 -3.8764972e-07 -3.4155412e-07 -330.26431 0 1118757 -330.26431 -330.26431 1.3261235e-09 6.569728e-10 4.9286958e-10 2.8285282e-09 -330.26431 0 Loop time of 0.859204 on 1 procs for 999 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 = -330.263571839 -330.264311546 -330.264311546 Force two-norm initial, final = 0.416256 5.7209e-12 Force max component initial, final = 0.377345 3.50481e-12 Final line search alpha, max atom move = 1 3.50481e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7313 | 0.7313 | 0.7313 | 0.0 | 85.11 Neigh | 0.019194 | 0.019194 | 0.019194 | 0.0 | 2.23 Comm | 0.033517 | 0.033517 | 0.033517 | 0.0 | 3.90 Output | 0.008724 | 0.008724 | 0.008724 | 0.0 | 1.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.06563 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1118757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118757 -330.24438 -330.24438 84.943802 14.169233 60.406839 180.25534 -330.24438 0 1118800 -330.24465 -330.24465 24.469797 14.37934 25.887708 33.142344 -330.24465 0 1118900 -330.24466 -330.24466 0.67278458 2.9141259 -1.8253609 0.92958874 -330.24466 0 1119000 -330.24466 -330.24466 0.58646456 0.71674297 1.1712957 -0.12864502 -330.24466 0 1119100 -330.24466 -330.24466 0.42468757 0.10809165 0.74002656 0.42594449 -330.24466 0 1119104 -330.24466 -330.24466 -0.050163581 -0.019226839 0.010937095 -0.142201 -330.24466 0 Loop time of 0.368013 on 1 procs for 347 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 = -330.244384704 -330.244662611 -330.244662611 Force two-norm initial, final = 0.246663 0.000204466 Force max component initial, final = 0.223382 0.000176222 Final line search alpha, max atom move = 1 0.000176222 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31427 | 0.31427 | 0.31427 | 0.0 | 85.40 Neigh | 0.010397 | 0.010397 | 0.010397 | 0.0 | 2.83 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 5.43 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.07 Other | | 0.023 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1119104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119104 -330.23636 -330.23636 19.136197 5.2114291 12.328116 39.869047 -330.23636 0 1119200 -330.23639 -330.23639 -0.33122436 -0.94945656 -0.79363921 0.74942268 -330.23639 0 1119300 -330.23639 -330.23639 -0.41464542 -0.7808318 -0.8193408 0.35623633 -330.23639 0 1119400 -330.23639 -330.23639 -0.051249899 0.12008024 -0.12123329 -0.15259665 -330.23639 0 1119500 -330.23639 -330.23639 -0.30823622 -0.56267906 -0.17632635 -0.18570326 -330.23639 0 1119600 -330.23639 -330.23639 -0.028594918 -0.091234186 0.0023124303 0.0031370011 -330.23639 0 1119700 -330.23639 -330.23639 -0.015487925 -0.00083920905 -0.02108944 -0.024535125 -330.23639 0 1119800 -330.23639 -330.23639 -0.0096231888 -0.01355083 -0.0024521179 -0.012866619 -330.23639 0 1119828 -330.23639 -330.23639 0.0029232765 -0.00074814704 0.0038483513 0.0056696254 -330.23639 0 Loop time of 0.558951 on 1 procs for 724 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 = -330.236357156 -330.236388393 -330.236388393 Force two-norm initial, final = 0.0573147 1.00685e-05 Force max component initial, final = 0.0494111 7.02658e-06 Final line search alpha, max atom move = 1 7.02658e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48497 | 0.48497 | 0.48497 | 0.0 | 86.77 Neigh | 0.0043631 | 0.0043631 | 0.0043631 | 0.0 | 0.78 Comm | 0.015933 | 0.015933 | 0.015933 | 0.0 | 2.85 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.05286 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1119828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119828 -330.23966 -330.23966 -52.908812 -22.854792 -35.405464 -100.46618 -330.23966 0 1119900 -330.23974 -330.23974 2.3559331 -0.28801171 3.2086304 4.1471804 -330.23974 0 1120000 -330.23974 -330.23974 0.29486435 -0.064525588 -0.0090698896 0.95818853 -330.23974 0 1120100 -330.23974 -330.23974 0.56019896 0.28897721 -0.099733853 1.4913535 -330.23974 0 1120200 -330.23974 -330.23974 0.040361454 0.15041327 0.081561595 -0.11089051 -330.23974 0 1120300 -330.23974 -330.23974 0.02985429 0.025624095 0.035843479 0.028095296 -330.23974 0 1120391 -330.23974 -330.23974 -0.0026410806 -0.0099602889 0.00021946378 0.0018175834 -330.23974 0 Loop time of 0.427075 on 1 procs for 563 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239659812 -330.239737158 -330.239737158 Force two-norm initial, final = 0.139313 1.56016e-05 Force max component initial, final = 0.124513 1.23439e-05 Final line search alpha, max atom move = 1 1.23439e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36931 | 0.36931 | 0.36931 | 0.0 | 86.48 Neigh | 0.0070777 | 0.0070777 | 0.0070777 | 0.0 | 1.66 Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 2.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.12 Other | | 0.03798 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1120391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120391 -330.25411 -330.25411 -111.97016 -26.317974 -80.161635 -229.43086 -330.25411 0 1120400 -330.25442 -330.25442 -24.597141 -41.465124 -5.6886303 -26.637669 -330.25442 0 1120500 -330.25451 -330.25451 0.08819287 -0.36965078 -0.052135359 0.68636475 -330.25451 0 1120600 -330.25451 -330.25451 0.51827557 0.48420451 0.67884462 0.39177758 -330.25451 0 1120700 -330.25451 -330.25451 0.29313129 0.4619129 0.0437337 0.37374727 -330.25451 0 1120800 -330.25451 -330.25451 0.015379901 -0.014401518 0.13317078 -0.072629563 -330.25451 0 1120900 -330.25451 -330.25451 -0.048226653 -0.076824703 0.093440405 -0.16129566 -330.25451 0 1121000 -330.25451 -330.25451 -0.030364018 0.01174793 -0.093730968 -0.0091090145 -330.25451 0 1121100 -330.25451 -330.25451 -0.0086101754 -0.014944832 -0.0046518824 -0.0062338119 -330.25451 0 1121200 -330.25451 -330.25451 1.6978011e-05 0.00013199776 0.00016442173 -0.00024548545 -330.25451 0 1121300 -330.25451 -330.25451 8.3778676e-07 1.5073002e-06 -2.2462287e-07 1.230683e-06 -330.25451 0 1121320 -330.25451 -330.25451 5.302388e-07 1.1849523e-06 1.4287544e-06 -1.0229902e-06 -330.25451 0 Loop time of 0.900399 on 1 procs for 929 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 = -330.254107415 -330.254506641 -330.254506641 Force two-norm initial, final = 0.31303 2.63277e-09 Force max component initial, final = 0.284333 1.77047e-09 Final line search alpha, max atom move = 1 1.77047e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7727 | 0.7727 | 0.7727 | 0.0 | 85.82 Neigh | 0.014987 | 0.014987 | 0.014987 | 0.0 | 1.66 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 2.25 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.09146 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1121320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121320 -330.27884 -330.27884 -150.01758 10.603842 -120.44298 -340.2136 -330.27884 0 1121400 -330.27974 -330.27974 3.2214515 5.6536667 9.5971974 -5.5865095 -330.27974 0 1121500 -330.27975 -330.27975 -0.43700381 -0.21667332 0.26126873 -1.3556068 -330.27975 0 1121600 -330.27975 -330.27975 0.26107848 0.77633388 -0.03194414 0.038845719 -330.27975 0 1121700 -330.27975 -330.27975 -0.006903817 0.020269889 -0.024463487 -0.016517854 -330.27975 0 1121800 -330.27975 -330.27975 -0.022070149 -0.029815602 0.0059090776 -0.042303923 -330.27975 0 1121900 -330.27975 -330.27975 -0.015689436 -0.011875071 0.0017126803 -0.036905917 -330.27975 0 1121924 -330.27975 -330.27975 -0.046975105 -0.0084984448 -0.04725965 -0.085167221 -330.27975 0 Loop time of 0.460053 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278843056 -330.279745466 -330.279745466 Force two-norm initial, final = 0.462648 0.000127715 Force max component initial, final = 0.421586 0.000105541 Final line search alpha, max atom move = 1 0.000105541 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38804 | 0.38804 | 0.38804 | 0.0 | 84.35 Neigh | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.06 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.06 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.12 Other | | 0.04318 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1121924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121924 -330.31195 -330.31195 -173.14027 69.073116 -155.98187 -432.51207 -330.31195 0 1122000 -330.31342 -330.31342 0.87978809 5.1703781 -10.320394 7.7893805 -330.31342 0 1122100 -330.31344 -330.31344 0.6619963 1.0267609 0.69262649 0.26660155 -330.31344 0 1122200 -330.31344 -330.31344 0.43253549 -0.10308069 0.74869647 0.65199068 -330.31344 0 1122300 -330.31344 -330.31344 -0.18252207 0.33938342 -0.86872741 -0.018222231 -330.31344 0 1122400 -330.31344 -330.31344 0.1966639 0.3593402 0.35318571 -0.12253422 -330.31344 0 1122500 -330.31344 -330.31344 0.13111596 0.25576268 -0.050769477 0.18835467 -330.31344 0 1122600 -330.31344 -330.31344 0.11510397 0.056894897 0.057305506 0.23111152 -330.31344 0 1122700 -330.31344 -330.31344 0.00050974221 -0.00065080199 -0.00019286859 0.0023728972 -330.31344 0 1122800 -330.31344 -330.31344 0.00031200586 -0.00035639862 0.0017583743 -0.00046595805 -330.31344 0 1122803 -330.31344 -330.31344 -4.5183262e-05 3.0136168e-05 -5.1967111e-05 -0.00011371884 -330.31344 0 Loop time of 0.765478 on 1 procs for 879 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 = -330.311949198 -330.313443997 -330.313443997 Force two-norm initial, final = 0.5951 5.59622e-07 Force max component initial, final = 0.535893 1.40913e-07 Final line search alpha, max atom move = 1 1.40913e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64391 | 0.64391 | 0.64391 | 0.0 | 84.12 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 4.35 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.08 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.11 Other | | 0.06367 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122803 -330.35055 -330.35055 -193.7218 117.68704 -190.37443 -508.47801 -330.35055 0 1122900 -330.35261 -330.35261 2.1244305 3.748516 2.0540533 0.57072223 -330.35261 0 1123000 -330.35263 -330.35263 -0.46849722 -0.069712648 -0.8285532 -0.50722581 -330.35263 0 1123100 -330.35263 -330.35263 -0.35065617 -0.34498449 -0.37401136 -0.33297267 -330.35263 0 1123200 -330.35263 -330.35263 -0.57759665 -0.96258678 -0.18888029 -0.58132289 -330.35263 0 1123300 -330.35263 -330.35263 0.0066582545 -0.022366872 0.077626434 -0.035284798 -330.35263 0 1123400 -330.35263 -330.35263 -0.0066355877 -0.0070721992 0.025082228 -0.037916792 -330.35263 0 1123500 -330.35263 -330.35263 0.041845587 0.027749678 0.048865031 0.048922051 -330.35263 0 1123600 -330.35263 -330.35263 0.00031873569 0.0017097468 -0.00016281412 -0.00059072561 -330.35263 0 1123624 -330.35263 -330.35263 0.0045052164 0.0039523084 0.0037902466 0.0057730942 -330.35263 0 Loop time of 0.787264 on 1 procs for 821 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350549793 -330.352629527 -330.352629527 Force two-norm initial, final = 0.709848 9.87165e-06 Force max component initial, final = 0.629929 7.15303e-06 Final line search alpha, max atom move = 1 7.15303e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.675 | 0.675 | 0.675 | 0.0 | 85.74 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 3.21 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 2.36 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.06756 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123624 -330.39095 -330.39095 -205.88559 148.14612 -219.33596 -546.46694 -330.39095 0 1123700 -330.3934 -330.3934 2.5757713 -5.2384709 6.8664834 6.0993013 -330.3934 0 1123800 -330.39346 -330.39346 -1.5490323 -3.1334835 -2.4273689 0.91375549 -330.39346 0 1123900 -330.39347 -330.39347 -0.48188212 -0.13060161 -1.2152828 -0.099761987 -330.39347 0 1124000 -330.39347 -330.39347 -0.57689771 -1.4640012 -0.11649739 -0.15019451 -330.39347 0 1124100 -330.39347 -330.39347 -0.078693707 0.092238724 -0.29159664 -0.036723207 -330.39347 0 1124200 -330.39347 -330.39347 -0.055030905 -0.035244304 -0.11746264 -0.012385769 -330.39347 0 1124300 -330.39347 -330.39347 -0.030282159 -0.037585097 -0.011222755 -0.042038624 -330.39347 0 1124400 -330.39347 -330.39347 6.9126149e-05 4.2089985e-05 -1.9043007e-05 0.00018433147 -330.39347 0 1124462 -330.39347 -330.39347 9.1335538e-05 0.00019441873 8.596871e-05 -6.3808247e-06 -330.39347 0 Loop time of 0.879257 on 1 procs for 838 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.390946098 -330.393465537 -330.393465537 Force two-norm initial, final = 0.774722 2.67134e-07 Force max component initial, final = 0.67689 2.40711e-07 Final line search alpha, max atom move = 1 2.40711e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68582 | 0.68582 | 0.68582 | 0.0 | 78.00 Neigh | 0.070281 | 0.070281 | 0.070281 | 0.0 | 7.99 Comm | 0.033847 | 0.033847 | 0.033847 | 0.0 | 3.85 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.08832 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124462 -330.42831 -330.42831 -198.97535 166.32269 -239.54843 -523.70031 -330.42831 0 1124500 -330.43065 -330.43065 -5.8205562 -4.1772906 -2.0913208 -11.193057 -330.43065 0 1124600 -330.43079 -330.43079 -3.4540572 -7.0064023 0.95223773 -4.3080071 -330.43079 0 1124700 -330.43079 -330.43079 0.63742702 -0.52435942 0.72592672 1.7107138 -330.43079 0 1124800 -330.43079 -330.43079 0.63002603 0.32147746 1.7911897 -0.22258905 -330.43079 0 1124900 -330.43079 -330.43079 -0.029720298 -0.017713677 -0.027587091 -0.043860124 -330.43079 0 1124965 -330.43079 -330.43079 0.0010502756 0.0015598403 0.00072154844 0.00086943817 -330.43079 0 Loop time of 0.508541 on 1 procs for 503 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 = -330.428312122 -330.4307896 -330.4307896 Force two-norm initial, final = 0.763781 6.5005e-06 Force max component initial, final = 0.648581 1.93082e-06 Final line search alpha, max atom move = 1 1.93082e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41378 | 0.41378 | 0.41378 | 0.0 | 81.37 Neigh | 0.022505 | 0.022505 | 0.022505 | 0.0 | 4.43 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 2.72 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.05785 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1124965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124965 -330.45591 -330.45591 -161.37929 176.80334 -246.93184 -414.00938 -330.45591 0 1125000 -330.45756 -330.45756 11.224877 44.224715 -20.777812 10.227729 -330.45756 0 1125100 -330.45764 -330.45764 -1.0734353 0.51826832 0.87411375 -4.6126879 -330.45764 0 1125200 -330.45764 -330.45764 -0.13241432 0.56611254 -0.16571928 -0.79763623 -330.45764 0 1125300 -330.45764 -330.45764 -0.05248986 -0.030437997 -0.026114464 -0.10091712 -330.45764 0 1125400 -330.45764 -330.45764 0.014110085 0.012872607 0.011646336 0.017811311 -330.45764 0 1125500 -330.45764 -330.45764 0.0018651157 0.0026681268 0.00094371021 0.00198351 -330.45764 0 1125507 -330.45764 -330.45764 -0.0016169728 -0.0011031719 -0.0017479217 -0.0019998247 -330.45764 0 Loop time of 0.455157 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 = -330.455911453 -330.45764315 -330.45764315 Force two-norm initial, final = 0.652411 3.57313e-06 Force max component initial, final = 0.512649 2.47666e-06 Final line search alpha, max atom move = 1 2.47666e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37549 | 0.37549 | 0.37549 | 0.0 | 82.50 Neigh | 0.019437 | 0.019437 | 0.019437 | 0.0 | 4.27 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 3.27 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.04461 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1125507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125507 -330.46568 -330.46568 -75.943814 186.73959 -228.32799 -186.24305 -330.46568 0 1125600 -330.46622 -330.46622 -6.7154644 6.918678 -10.057925 -17.007146 -330.46622 0 1125700 -330.46624 -330.46624 -4.7190565 -2.3643037 -0.60520076 -11.187665 -330.46624 0 1125800 -330.46624 -330.46624 0.25860884 0.97027453 -0.65966834 0.46522033 -330.46624 0 1125900 -330.46624 -330.46624 -0.070100628 -0.076485915 -0.074496524 -0.059319446 -330.46624 0 1126000 -330.46624 -330.46624 -0.014927341 -0.0050698168 0.00057200353 -0.040284209 -330.46624 0 1126044 -330.46624 -330.46624 -0.0059254969 -0.015735964 -0.0097101497 0.0076696231 -330.46624 0 Loop time of 0.647832 on 1 procs for 537 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 = -330.465676761 -330.466237833 -330.466237833 Force two-norm initial, final = 0.438701 4.76371e-05 Force max component initial, final = 0.28269 1.94745e-05 Final line search alpha, max atom move = 1 1.94745e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5458 | 0.5458 | 0.5458 | 0.0 | 84.25 Neigh | 0.040592 | 0.040592 | 0.040592 | 0.0 | 6.27 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 2.50 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.04457 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126044 -330.45056 -330.45056 70.452624 212.68369 -186.48457 185.15876 -330.45056 0 1126100 -330.45105 -330.45105 -1.467985 -0.68161158 -0.1499812 -3.5723621 -330.45105 0 1126200 -330.45106 -330.45106 -1.4976992 0.71556794 -3.6331894 -1.5754762 -330.45106 0 1126300 -330.45107 -330.45107 0.094562018 0.14283209 0.097749835 0.043104129 -330.45107 0 1126400 -330.45107 -330.45107 0.026092041 0.19981949 0.070498189 -0.19204156 -330.45107 0 1126500 -330.45107 -330.45107 0.0024748419 0.0030920955 0.0023132964 0.0020191338 -330.45107 0 1126600 -330.45107 -330.45107 -5.3718297e-05 5.3496478e-05 -0.00018113192 -3.3519447e-05 -330.45107 0 1126700 -330.45107 -330.45107 -8.5389627e-06 2.4291705e-05 -3.8047644e-05 -1.1860949e-05 -330.45107 0 1126800 -330.45107 -330.45107 8.8676646e-08 6.3363111e-08 8.6691566e-08 1.1597526e-07 -330.45107 0 1126854 -330.45107 -330.45107 2.2165825e-09 4.0402999e-09 3.9629158e-09 -1.3534683e-09 -330.45107 0 Loop time of 0.790919 on 1 procs for 810 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 = -330.450555442 -330.451066335 -330.451066335 Force two-norm initial, final = 0.425245 1.38755e-11 Force max component initial, final = 0.263301 5.00107e-12 Final line search alpha, max atom move = 1 5.00107e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67958 | 0.67958 | 0.67958 | 0.0 | 85.92 Neigh | 0.02231 | 0.02231 | 0.02231 | 0.0 | 2.82 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.67 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.11 Other | | 0.06689 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126854 -330.40522 -330.40522 294.88681 283.16757 -141.35614 742.84899 -330.40522 0 1126900 -330.40938 -330.40938 2.6977411 -10.655245 8.0754451 10.673023 -330.40938 0 1127000 -330.40954 -330.40954 2.2597953 -1.6146 3.5840857 4.8099002 -330.40954 0 1127100 -330.40955 -330.40955 1.2994553 2.0511241 -0.69019488 2.5374367 -330.40955 0 1127200 -330.40955 -330.40955 1.1763702 0.23595098 2.7799672 0.51319252 -330.40955 0 1127300 -330.40955 -330.40955 -0.35277665 -0.15240037 -0.18750278 -0.71842679 -330.40955 0 1127400 -330.40955 -330.40955 -0.092444551 -0.12272524 -0.036166444 -0.11844197 -330.40955 0 1127442 -330.40955 -330.40955 -0.036891167 -0.074352179 0.024147778 -0.060469101 -330.40955 0 Loop time of 0.704704 on 1 procs for 588 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 = -330.405220727 -330.409548001 -330.409548001 Force two-norm initial, final = 1.03294 0.0001289 Force max component initial, final = 0.9197 9.20657e-05 Final line search alpha, max atom move = 1 9.20657e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58635 | 0.58635 | 0.58635 | 0.0 | 83.20 Neigh | 0.038844 | 0.038844 | 0.038844 | 0.0 | 5.51 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.06281 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1127442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127442 -330.33457 -330.33457 438.0989 271.75143 -93.246009 1135.7913 -330.33457 0 1127500 -330.34342 -330.34342 10.573004 22.388548 8.5499153 0.78054798 -330.34342 0 1127600 -330.34363 -330.34363 1.2291531 -2.2929032 5.2194807 0.76088172 -330.34363 0 1127700 -330.34363 -330.34363 -0.87091581 0.066154669 -1.1549781 -1.523924 -330.34363 0 1127800 -330.34363 -330.34363 0.15640944 0.12702747 0.54600218 -0.20380132 -330.34363 0 1127900 -330.34363 -330.34363 0.0034017875 0.0071793574 -0.0080062328 0.011032238 -330.34363 0 1128000 -330.34363 -330.34363 -0.01289145 -0.011385382 -0.014971335 -0.012317633 -330.34363 0 1128100 -330.34363 -330.34363 0.00029885956 0.00080695836 0.00024625207 -0.00015663175 -330.34363 0 1128163 -330.34363 -330.34363 2.8495071e-06 -1.2436716e-05 6.0138329e-05 -3.9153091e-05 -330.34363 0 Loop time of 0.616259 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 = energy tolerance Energy initial, next-to-last, final = -330.334571336 -330.343633252 -330.343633252 Force two-norm initial, final = 1.50395 3.56815e-07 Force max component initial, final = 1.40649 1.05218e-07 Final line search alpha, max atom move = 1 1.05218e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50406 | 0.50406 | 0.50406 | 0.0 | 81.79 Neigh | 0.03221 | 0.03221 | 0.03221 | 0.0 | 5.23 Comm | 0.019599 | 0.019599 | 0.019599 | 0.0 | 3.18 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.05952 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128163 -330.24872 -330.24872 496.02031 204.40628 -47.877273 1331.5319 -330.24872 0 1128200 -330.2601 -330.2601 -29.485643 7.4097829 -63.272495 -32.594219 -330.2601 0 1128300 -330.26058 -330.26058 12.471649 26.499103 -1.1167681 12.032613 -330.26058 0 1128400 -330.26058 -330.26058 -5.6635566 4.2525546 -11.359721 -9.883503 -330.26058 0 1128500 -330.26059 -330.26059 -0.060789379 0.58255793 -0.37018702 -0.39473905 -330.26059 0 1128600 -330.26059 -330.26059 0.0096037522 0.013365546 0.0088940004 0.0065517106 -330.26059 0 1128700 -330.26059 -330.26059 0.0044105366 0.0074670679 -0.005677095 0.011441637 -330.26059 0 1128800 -330.26059 -330.26059 0.00016723238 0.00037201705 -5.0177199e-05 0.0001798573 -330.26059 0 1128900 -330.26059 -330.26059 5.6758518e-06 0.0001047175 -0.0001017622 1.4072253e-05 -330.26059 0 1128920 -330.26059 -330.26059 -1.1294979e-06 -3.4357947e-06 1.0474292e-06 -1.0001283e-06 -330.26059 0 Loop time of 0.872594 on 1 procs for 757 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 = -330.248716528 -330.260585593 -330.260585593 Force two-norm initial, final = 1.73349 7.98709e-09 Force max component initial, final = 1.64938 4.25812e-09 Final line search alpha, max atom move = 1 4.25812e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70577 | 0.70577 | 0.70577 | 0.0 | 80.88 Neigh | 0.039249 | 0.039249 | 0.039249 | 0.0 | 4.50 Comm | 0.04915 | 0.04915 | 0.04915 | 0.0 | 5.63 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.0775 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128920 -330.15566 -330.15566 511.29644 132.26639 -9.114756 1410.7377 -330.15566 0 1129000 -330.16851 -330.16851 10.717189 0.87299288 16.128927 15.149646 -330.16851 0 1129100 -330.1686 -330.1686 -0.035544844 -0.15740732 -0.20595445 0.25672724 -330.1686 0 1129200 -330.1686 -330.1686 0.64018733 0.48156121 0.27644649 1.1625543 -330.1686 0 1129300 -330.1686 -330.1686 -0.21150489 -0.21644437 -0.21404263 -0.20402767 -330.1686 0 1129400 -330.1686 -330.1686 0.066142442 -0.023517818 -0.25597693 0.47792207 -330.1686 0 1129500 -330.1686 -330.1686 0.0014006823 0.0014872122 0.0015262687 0.001188566 -330.1686 0 1129600 -330.1686 -330.1686 2.7739765e-07 6.230744e-07 5.2708849e-07 -3.1796995e-07 -330.1686 0 1129700 -330.1686 -330.1686 -7.0306914e-07 -7.8111978e-07 -6.929928e-07 -6.3509485e-07 -330.1686 0 1129745 -330.1686 -330.1686 6.5590176e-10 1.1400328e-09 -1.7299643e-09 2.5576368e-09 -330.1686 0 Loop time of 0.683113 on 1 procs for 825 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 = -330.155658126 -330.168601154 -330.168601154 Force two-norm initial, final = 1.82318 8.97307e-12 Force max component initial, final = 1.74808 3.16833e-12 Final line search alpha, max atom move = 1 3.16833e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55668 | 0.55668 | 0.55668 | 0.0 | 81.49 Neigh | 0.039928 | 0.039928 | 0.039928 | 0.0 | 5.85 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.20 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.12 Other | | 0.06364 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129745 -330.06211 -330.06211 507.33402 74.851862 21.417694 1425.7325 -330.06211 0 1129800 -330.07459 -330.07459 -7.8861263 -35.137343 6.1359062 5.3430574 -330.07459 0 1129900 -330.07478 -330.07478 -0.88011282 -0.091675671 -1.9698534 -0.57880936 -330.07478 0 1130000 -330.07479 -330.07479 0.39717774 0.82062157 2.4960169 -2.1251053 -330.07479 0 1130100 -330.07479 -330.07479 -0.10438037 -0.14658725 -0.22968471 0.063130837 -330.07479 0 1130200 -330.07479 -330.07479 0.20966825 0.15258349 -0.046737711 0.52315896 -330.07479 0 1130300 -330.07479 -330.07479 0.069170117 0.15819518 0.087062457 -0.037747283 -330.07479 0 1130400 -330.07479 -330.07479 0.0097632898 0.014471266 0.013213275 0.001605329 -330.07479 0 1130500 -330.07479 -330.07479 -9.8566372e-05 -0.00031585284 -0.0014929945 0.0015131483 -330.07479 0 1130600 -330.07479 -330.07479 -1.5303201e-06 -1.4677576e-06 -1.6517429e-06 -1.4714597e-06 -330.07479 0 1130683 -330.07479 -330.07479 -3.9999715e-08 -4.612483e-08 -3.5559549e-08 -3.8314766e-08 -330.07479 0 Loop time of 1.00982 on 1 procs for 938 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 = -330.062110553 -330.074786859 -330.074786859 Force two-norm initial, final = 1.83639 8.671e-11 Force max component initial, final = 1.76728 5.72097e-11 Final line search alpha, max atom move = 1 5.72097e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84147 | 0.84147 | 0.84147 | 0.0 | 83.33 Neigh | 0.035873 | 0.035873 | 0.035873 | 0.0 | 3.55 Comm | 0.038248 | 0.038248 | 0.038248 | 0.0 | 3.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.10 Other | | 0.09308 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130683 -329.97304 -329.97304 481.66439 30.064944 38.485595 1376.4426 -329.97304 0 1130700 -329.9836 -329.9836 110.60142 147.26294 124.95751 59.58381 -329.9836 0 1130800 -329.98451 -329.98451 -1.871727 -0.47392002 -1.4693754 -3.6718857 -329.98451 0 1130900 -329.98451 -329.98451 0.75451088 -0.17683213 0.50470473 1.93566 -329.98451 0 1131000 -329.98452 -329.98452 1.12517 1.1296912 2.0417971 0.20402168 -329.98452 0 1131100 -329.98452 -329.98452 -1.403289 -1.789496 -0.8626817 -1.5576893 -329.98452 0 1131200 -329.98452 -329.98452 0.014940455 -0.039025673 0.076221528 0.0076255107 -329.98452 0 1131300 -329.98452 -329.98452 0.00028411528 0.00048462166 -0.00022553466 0.00059325885 -329.98452 0 1131400 -329.98452 -329.98452 -0.00011526716 0.00046001547 -0.00019382246 -0.0006119945 -329.98452 0 1131500 -329.98452 -329.98452 -6.318968e-08 2.0692128e-06 -2.6758146e-07 -1.9912004e-06 -329.98452 0 1131600 -329.98452 -329.98452 1.374081e-09 -1.7841856e-08 2.1779785e-08 1.8431384e-10 -329.98452 0 1131619 -329.98452 -329.98452 5.0920201e-09 3.6610703e-09 6.1497679e-09 5.465222e-09 -329.98452 0 Loop time of 0.748023 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.973037582 -329.984515722 -329.984515722 Force two-norm initial, final = 1.7702 1.29272e-11 Force max component initial, final = 1.70682 7.62848e-12 Final line search alpha, max atom move = 1 7.62848e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 83.64 Neigh | 0.025375 | 0.025375 | 0.025375 | 0.0 | 3.39 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 3.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.12 Other | | 0.07273 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1131619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131619 -329.89181 -329.89181 443.02626 0.79245777 47.736591 1280.5497 -329.89181 0 1131700 -329.90144 -329.90144 -57.676515 -96.760925 -28.996366 -47.272253 -329.90144 0 1131800 -329.90153 -329.90153 -1.4443364 -1.5299082 -2.1413897 -0.66171132 -329.90153 0 1131900 -329.90153 -329.90153 -0.54105838 -0.053003028 -0.52049674 -1.0496754 -329.90153 0 1132000 -329.90153 -329.90153 -0.0067673257 0.39636554 -0.22113297 -0.19553455 -329.90153 0 1132100 -329.90153 -329.90153 0.0015855479 0.0036063181 0.0017932913 -0.00064296559 -329.90153 0 1132200 -329.90153 -329.90153 -0.00010013869 -8.9626622e-05 -0.00058876085 0.0003779714 -329.90153 0 1132207 -329.90153 -329.90153 8.6950369e-06 0.00071728734 -0.0023150404 0.0016238382 -329.90153 0 Loop time of 0.581729 on 1 procs for 588 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.891814466 -329.901533702 -329.901533702 Force two-norm initial, final = 1.64591 3.62817e-06 Force max component initial, final = 1.5885 2.87267e-06 Final line search alpha, max atom move = 1 2.87267e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45552 | 0.45552 | 0.45552 | 0.0 | 78.31 Neigh | 0.053769 | 0.053769 | 0.053769 | 0.0 | 9.24 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 4.64 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.04479 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 99 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 : 1132207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132207 -329.91894 -329.91894 -84.652554 -30.944147 35.696491 -258.71 -329.91894 0 1132300 -329.91935 -329.91935 -4.890924 -3.5896153 -8.5550516 -2.5281052 -329.91935 0 1132400 -329.91935 -329.91935 0.46905733 0.57225842 0.14894969 0.68596388 -329.91935 0 1132500 -329.91935 -329.91935 -0.027924398 0.021823354 0.043272249 -0.1488688 -329.91935 0 1132548 -329.91935 -329.91935 -0.0121718 -0.016169853 -0.011814214 -0.008531332 -329.91935 0 Loop time of 0.289365 on 1 procs for 341 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.918938305 -329.919353901 -329.919353901 Force two-norm initial, final = 0.336265 3.02901e-05 Force max component initial, final = 0.321038 2.00642e-05 Final line search alpha, max atom move = 1 2.00642e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23852 | 0.23852 | 0.23852 | 0.0 | 82.43 Neigh | 0.013622 | 0.013622 | 0.013622 | 0.0 | 4.71 Comm | 0.0091953 | 0.0091953 | 0.0091953 | 0.0 | 3.18 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.12 Other | | 0.02764 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1132548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132548 -329.8384 -329.8384 390.35958 -25.108172 53.503154 1142.6838 -329.8384 0 1132600 -329.84576 -329.84576 1.1479289 -1.3702455 11.017655 -6.2036226 -329.84576 0 1132700 -329.846 -329.846 0.32053755 0.51011522 0.43063176 0.020865666 -329.846 0 1132800 -329.846 -329.846 1.175751 0.5366909 0.16469342 2.8258686 -329.846 0 1132900 -329.84601 -329.84601 0.062368258 0.73661557 -0.18970128 -0.35980951 -329.84601 0 1133000 -329.84601 -329.84601 -0.12319569 0.15891654 -0.15980613 -0.36869749 -329.84601 0 1133100 -329.84601 -329.84601 -0.057656856 -0.027276212 -0.073767102 -0.071927255 -329.84601 0 1133200 -329.84601 -329.84601 -0.023331342 -0.031128379 0.017666246 -0.056531894 -329.84601 0 1133300 -329.84601 -329.84601 0.011379199 0.023907204 -0.00051664959 0.010747042 -329.84601 0 1133400 -329.84601 -329.84601 2.531763e-05 0.0012818859 -0.0011026077 -0.00010332526 -329.84601 0 1133500 -329.84601 -329.84601 -1.1702919e-07 3.9080551e-06 -4.4665401e-06 2.0739735e-07 -329.84601 0 1133600 -329.84601 -329.84601 2.0021156e-08 -1.8692916e-08 2.7424384e-08 5.1331999e-08 -329.84601 0 1133657 -329.84601 -329.84601 9.3619448e-09 3.8162475e-09 1.4554712e-08 9.7148747e-09 -329.84601 0 Loop time of 1.09771 on 1 procs for 1109 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 = -329.838399997 -329.846005619 -329.846005619 Force two-norm initial, final = 1.46875 2.36564e-11 Force max component initial, final = 1.41788 1.8065e-11 Final line search alpha, max atom move = 1 1.8065e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92135 | 0.92135 | 0.92135 | 0.0 | 83.93 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 3.40 Comm | 0.028904 | 0.028904 | 0.028904 | 0.0 | 2.63 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.10 Other | | 0.1088 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133657 -329.77712 -329.77712 326.22887 -48.971878 39.744292 987.91421 -329.77712 0 1133700 -329.78261 -329.78261 30.434098 25.244523 45.617565 20.440207 -329.78261 0 1133800 -329.78274 -329.78274 0.57565986 -0.76460231 1.0435018 1.4480801 -329.78274 0 1133900 -329.78274 -329.78274 -0.62714118 0.98361303 -1.716567 -1.1484696 -329.78274 0 1134000 -329.78274 -329.78274 0.011292564 0.058098051 0.26660059 -0.29082095 -329.78274 0 1134100 -329.78274 -329.78274 0.032237952 0.038680176 0.031220494 0.026813185 -329.78274 0 1134200 -329.78274 -329.78274 -0.018384003 -0.023740876 -0.030056782 -0.0013543494 -329.78274 0 1134297 -329.78274 -329.78274 0.0015991091 0.0014683273 0.0029335318 0.00039546833 -329.78274 0 Loop time of 0.648526 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 = -329.777119649 -329.782739559 -329.782739559 Force two-norm initial, final = 1.27032 4.13153e-06 Force max component initial, final = 1.22623 3.64206e-06 Final line search alpha, max atom move = 1 3.64206e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54324 | 0.54324 | 0.54324 | 0.0 | 83.76 Neigh | 0.041832 | 0.041832 | 0.041832 | 0.0 | 6.45 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 2.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.04716 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1134297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134297 -329.72577 -329.72577 262.18975 -62.4108 26.425031 822.55502 -329.72577 0 1134300 -329.72645 -329.72645 414.05171 325.61557 235.05507 681.48449 -329.72645 0 1134400 -329.72958 -329.72958 -3.2753031 -4.7832796 -3.7119107 -1.3307189 -329.72958 0 1134500 -329.72959 -329.72959 0.69710562 -0.22256321 1.2582811 1.055599 -329.72959 0 1134600 -329.72959 -329.72959 0.98613583 0.67407338 2.1904012 0.093932907 -329.72959 0 1134700 -329.72959 -329.72959 0.038845591 -0.089734962 0.065816967 0.14045477 -329.72959 0 1134800 -329.72959 -329.72959 0.14978063 0.20833119 0.06321493 0.17779578 -329.72959 0 1134900 -329.72959 -329.72959 -0.0049529775 -0.0036367172 -0.0014627993 -0.009759416 -329.72959 0 1135000 -329.72959 -329.72959 8.5274359e-05 0.0004094625 0.00034766992 -0.00050130934 -329.72959 0 1135076 -329.72959 -329.72959 -8.3560158e-06 -3.8185278e-05 -4.6086042e-06 1.7725835e-05 -329.72959 0 Loop time of 0.705652 on 1 procs for 779 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 = -329.725774206 -329.729591224 -329.729591224 Force two-norm initial, final = 1.05864 5.94312e-08 Force max component initial, final = 1.02126 4.74261e-08 Final line search alpha, max atom move = 1 4.74261e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56903 | 0.56903 | 0.56903 | 0.0 | 80.64 Neigh | 0.030314 | 0.030314 | 0.030314 | 0.0 | 4.30 Comm | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.61 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.07988 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1135076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135076 -329.68407 -329.68407 199.23983 -60.683918 12.530784 645.87263 -329.68407 0 1135100 -329.68633 -329.68633 25.53386 52.4878 11.163352 12.950429 -329.68633 0 1135200 -329.68645 -329.68645 -6.5655466 -2.2633946 -11.816104 -5.6171409 -329.68645 0 1135300 -329.68646 -329.68646 -0.067870461 -0.11279138 -0.10567416 0.014854153 -329.68646 0 1135400 -329.68646 -329.68646 -0.078674931 0.055382164 -0.16824286 -0.12316409 -329.68646 0 1135500 -329.68646 -329.68646 0.00044572464 -0.0025784485 -0.0031684545 0.0070840769 -329.68646 0 1135600 -329.68646 -329.68646 -0.0001404037 -0.00013835574 -0.00013074219 -0.00015211317 -329.68646 0 1135700 -329.68646 -329.68646 -1.7576175e-07 1.6217238e-07 -3.6362971e-07 -3.2582792e-07 -329.68646 0 1135791 -329.68646 -329.68646 -1.8614627e-08 -9.8159195e-09 -2.0166295e-08 -2.5861665e-08 -329.68646 0 Loop time of 0.715242 on 1 procs for 715 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 = -329.684073378 -329.686456016 -329.686456016 Force two-norm initial, final = 0.832143 4.57311e-11 Force max component initial, final = 0.80207 3.21134e-11 Final line search alpha, max atom move = 1 3.21134e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5815 | 0.5815 | 0.5815 | 0.0 | 81.30 Neigh | 0.041104 | 0.041104 | 0.041104 | 0.0 | 5.75 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.60 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.11 Other | | 0.07314 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 60 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 : 1135791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135791 -329.65221 -329.65221 146.71772 -38.371407 1.7255279 476.79903 -329.65221 0 1135800 -329.65326 -329.65326 -252.19614 -240.86916 -83.868365 -431.85091 -329.65326 0 1135900 -329.65353 -329.65353 -3.3273845 -1.1789778 -5.3011821 -3.5019935 -329.65353 0 1136000 -329.65353 -329.65353 0.67724273 1.2996979 -0.00808967 0.74011992 -329.65353 0 1136100 -329.65353 -329.65353 0.47171692 0.55107659 -0.11300933 0.97708351 -329.65353 0 1136200 -329.65353 -329.65353 -0.0031713032 0.010195322 0.0052918568 -0.025001089 -329.65353 0 1136300 -329.65353 -329.65353 -0.13659397 -0.099500721 -0.17835122 -0.13192997 -329.65353 0 1136302 -329.65353 -329.65353 0.0082318469 0.0054656581 0.0058201507 0.013409732 -329.65353 0 Loop time of 0.43548 on 1 procs for 511 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 = -329.652211349 -329.653534731 -329.653534731 Force two-norm initial, final = 0.61376 2.61878e-05 Force max component initial, final = 0.59221 1.66547e-05 Final line search alpha, max atom move = 1 1.66547e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35419 | 0.35419 | 0.35419 | 0.0 | 81.33 Neigh | 0.025513 | 0.025513 | 0.025513 | 0.0 | 5.86 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.13 Other | | 0.04144 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136302 -329.63082 -329.63082 102.47696 -4.363405 -2.2084565 314.00274 -329.63082 0 1136400 -329.63141 -329.63141 1.0941412 2.4514758 0.25604361 0.57490427 -329.63141 0 1136500 -329.63141 -329.63141 -0.56690165 -0.65049317 -0.69708797 -0.35312382 -329.63141 0 1136600 -329.63141 -329.63141 -0.24757205 -0.072459867 -0.11124752 -0.55900875 -329.63141 0 1136700 -329.63141 -329.63141 -0.12532363 -0.14201373 -0.12585932 -0.10809784 -329.63141 0 1136800 -329.63141 -329.63141 -0.10043213 -0.054946329 0.063415768 -0.30976584 -329.63141 0 1136900 -329.63141 -329.63141 -0.020837947 -0.031829601 0.0067370371 -0.037421277 -329.63141 0 1137000 -329.63141 -329.63141 -0.016123032 -0.011052254 -0.035282653 -0.0020341884 -329.63141 0 1137100 -329.63141 -329.63141 -0.0049827574 -0.0037338796 -0.00052476324 -0.010689629 -329.63141 0 1137200 -329.63141 -329.63141 -0.00059028407 -0.0013668557 0.00010294516 -0.00050694167 -329.63141 0 1137300 -329.63141 -329.63141 -0.00073035146 0.00012114406 -0.0013837547 -0.00092844369 -329.63141 0 1137400 -329.63141 -329.63141 0.0016371528 0.0029462038 0.0016014829 0.00036377182 -329.63141 0 1137500 -329.63141 -329.63141 0.00021822532 0.00024283097 -4.604779e-05 0.00045789279 -329.63141 0 1137535 -329.63141 -329.63141 -0.00049427398 -1.6542193e-05 -0.00067375307 -0.00079252666 -329.63141 0 Loop time of 1.13424 on 1 procs for 1233 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 = -329.630824379 -329.631411459 -329.631411459 Force two-norm initial, final = 0.403262 1.31977e-06 Force max component initial, final = 0.39006 9.84468e-07 Final line search alpha, max atom move = 1 9.84468e-07 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97287 | 0.97287 | 0.97287 | 0.0 | 85.77 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.62 Comm | 0.030314 | 0.030314 | 0.030314 | 0.0 | 2.67 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.11 Other | | 0.1112 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1137535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137535 -329.62064 -329.62064 52.451763 11.300914 -2.4969749 148.55135 -329.62064 0 1137600 -329.62079 -329.62079 0.36793747 1.8019941 0.19776416 -0.89594589 -329.62079 0 1137700 -329.62079 -329.62079 0.66405312 0.67590384 1.3160962 0.00015934477 -329.62079 0 1137800 -329.62079 -329.62079 0.22581074 0.2211004 -0.089475117 0.54580694 -329.62079 0 1137900 -329.62079 -329.62079 -0.2307865 -0.24589784 -0.25723471 -0.18922695 -329.62079 0 1138000 -329.62079 -329.62079 0.021008532 0.070697918 0.023282339 -0.030954661 -329.62079 0 1138100 -329.62079 -329.62079 0.044251762 0.040951449 -0.0034103473 0.095214184 -329.62079 0 1138200 -329.62079 -329.62079 0.011727954 -0.0091427947 0.043957717 0.00036894073 -329.62079 0 1138300 -329.62079 -329.62079 0.0010262106 0.002003242 0.00047198668 0.00060340309 -329.62079 0 1138395 -329.62079 -329.62079 -0.0020081357 -0.0030719257 -0.0013810953 -0.0015713861 -329.62079 0 Loop time of 0.690004 on 1 procs for 860 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 = -329.620642343 -329.620786946 -329.620786946 Force two-norm initial, final = 0.191877 5.08977e-06 Force max component initial, final = 0.184551 3.81651e-06 Final line search alpha, max atom move = 1 3.81651e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56785 | 0.56785 | 0.56785 | 0.0 | 82.30 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 2.42 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 3.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.07845 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138395 -329.62204 -329.62204 -8.1147336 -1.1631647 -0.93265159 -22.248384 -329.62204 0 1138400 -329.62205 -329.62205 -8.5324778 -9.5626221 -11.517577 -4.5172347 -329.62205 0 1138500 -329.62205 -329.62205 -0.91232811 -0.89736435 -1.7149797 -0.12464027 -329.62205 0 1138600 -329.62205 -329.62205 -0.25137895 -0.45025091 -0.32077715 0.01689123 -329.62205 0 1138700 -329.62205 -329.62205 -0.19984461 -0.47707392 -0.14380089 0.021340988 -329.62205 0 1138800 -329.62205 -329.62205 -0.043850854 0.05442968 -0.15209381 -0.033888435 -329.62205 0 1138900 -329.62205 -329.62205 -0.0089495172 -0.0065393607 0.0034832561 -0.023792447 -329.62205 0 1139000 -329.62205 -329.62205 -0.0031064039 0.0015220446 -0.0036649311 -0.0071763254 -329.62205 0 1139057 -329.62205 -329.62205 0.0017226628 0.0034478684 0.0017409902 -2.0870363e-05 -329.62205 0 Loop time of 0.742965 on 1 procs for 662 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 = -329.622035677 -329.622051575 -329.622051575 Force two-norm initial, final = 0.0324444 5.00544e-06 Force max component initial, final = 0.0276413 4.28359e-06 Final line search alpha, max atom move = 1 4.28359e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62744 | 0.62744 | 0.62744 | 0.0 | 84.45 Neigh | 0.0044966 | 0.0044966 | 0.0044966 | 0.0 | 0.61 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 1.98 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.09546 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1139057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139057 -329.63494 -329.63494 -66.086687 -9.7846923 0.8720733 -189.34744 -329.63494 0 1139100 -329.63515 -329.63515 -4.423055 -2.8068028 -6.2414062 -4.2209558 -329.63515 0 1139200 -329.63516 -329.63516 -0.27949053 -0.31643384 -0.20323574 -0.31880202 -329.63516 0 1139300 -329.63516 -329.63516 0.7259168 0.59517078 1.3504278 0.23215179 -329.63516 0 1139400 -329.63516 -329.63516 0.26141606 0.27028023 0.056402916 0.45756504 -329.63516 0 1139500 -329.63516 -329.63516 -0.28937107 -0.54422247 -0.2603708 -0.063519953 -329.63516 0 1139600 -329.63516 -329.63516 -0.1179858 -0.14794237 -0.088928215 -0.1170868 -329.63516 0 1139700 -329.63516 -329.63516 -0.028943133 0.029519056 -0.05173086 -0.064617593 -329.63516 0 1139800 -329.63516 -329.63516 0.019617422 -0.0035621299 0.045100969 0.017313426 -329.63516 0 1139900 -329.63516 -329.63516 -0.0065405737 -0.0042694751 -0.0045438924 -0.010808354 -329.63516 0 1140000 -329.63516 -329.63516 0.00023828027 -0.00034764826 -0.00066647801 0.0017289671 -329.63516 0 1140082 -329.63516 -329.63516 0.0019253118 0.0025427211 0.0020639903 0.0011692239 -329.63516 0 Loop time of 0.792396 on 1 procs for 1025 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 = -329.634935954 -329.635158478 -329.635158478 Force two-norm initial, final = 0.243615 4.37889e-06 Force max component initial, final = 0.235243 3.15887e-06 Final line search alpha, max atom move = 1 3.15887e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68232 | 0.68232 | 0.68232 | 0.0 | 86.11 Neigh | 0.008604 | 0.008604 | 0.008604 | 0.0 | 1.09 Comm | 0.02326 | 0.02326 | 0.02326 | 0.0 | 2.94 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.13 Other | | 0.07699 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1140082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140082 -329.65892 -329.65892 -108.97951 9.7821058 0.62646154 -337.34711 -329.65892 0 1140100 -329.65957 -329.65957 4.9868307 6.7890502 -4.2157657 12.387208 -329.65957 0 1140200 -329.65963 -329.65963 3.9001102 13.594226 -2.340407 0.44651185 -329.65963 0 1140300 -329.65963 -329.65963 1.2010558 1.1631656 -1.1524723 3.592474 -329.65963 0 1140400 -329.65963 -329.65963 0.30818662 0.92124783 -0.21161008 0.21492212 -329.65963 0 1140500 -329.65963 -329.65963 0.04227199 -0.53652195 0.41567007 0.24766785 -329.65963 0 1140600 -329.65963 -329.65963 0.3336589 0.61183885 0.14128298 0.24785486 -329.65963 0 1140700 -329.65963 -329.65963 -0.018973292 -0.19309797 0.056600102 0.079577988 -329.65963 0 1140800 -329.65963 -329.65963 -0.012066322 -0.023886062 -0.011613427 -0.00069947707 -329.65963 0 1140900 -329.65963 -329.65963 -0.0039410757 -0.0024002401 -0.0009469668 -0.0084760203 -329.65963 0 1140999 -329.65963 -329.65963 0.00011489992 -0.00015623359 0.0012196484 -0.00071871502 -329.65963 0 Loop time of 0.923345 on 1 procs for 917 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658918636 -329.659630242 -329.659630242 Force two-norm initial, final = 0.433288 2.2393e-06 Force max component initial, final = 0.41909 1.51501e-06 Final line search alpha, max atom move = 1 1.51501e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76777 | 0.76777 | 0.76777 | 0.0 | 83.15 Neigh | 0.032469 | 0.032469 | 0.032469 | 0.0 | 3.52 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.52 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.10 Other | | 0.09873 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140999 -329.69333 -329.69333 -146.3454 41.392023 -2.8942727 -477.53397 -329.69333 0 1141000 -329.69343 -329.69343 138.88826 210.67718 187.08973 18.897871 -329.69343 0 1141100 -329.69477 -329.69477 1.4586842 4.2929586 4.0649325 -3.9818385 -329.69477 0 1141200 -329.69479 -329.69479 -0.24107828 -0.33754372 -0.19969687 -0.18599425 -329.69479 0 1141300 -329.69479 -329.69479 -0.205142 -0.46226517 0.15834807 -0.31150891 -329.69479 0 1141400 -329.69479 -329.69479 -0.062771732 -0.20673198 -0.017098979 0.035515761 -329.69479 0 1141500 -329.69479 -329.69479 -0.11998032 -0.092606687 -0.12812775 -0.13920653 -329.69479 0 1141600 -329.69479 -329.69479 -0.063241525 -0.073674506 -0.16868126 0.052631194 -329.69479 0 1141700 -329.69479 -329.69479 0.00082962278 -0.0048546536 0.0024937789 0.0048497431 -329.69479 0 1141800 -329.69479 -329.69479 3.2192637e-05 0.00058879884 0.00069271609 -0.001184937 -329.69479 0 1141900 -329.69479 -329.69479 -4.4537846e-05 5.1247328e-05 6.187755e-05 -0.00024673841 -329.69479 0 1142000 -329.69479 -329.69479 -1.2072472e-05 7.9029338e-05 -1.6345383e-05 -9.890137e-05 -329.69479 0 1142100 -329.69479 -329.69479 1.3779991e-05 1.2619116e-05 1.3117782e-05 1.5603076e-05 -329.69479 0 1142200 -329.69479 -329.69479 3.7918795e-09 1.4778725e-08 -2.4166382e-09 -9.8644828e-10 -329.69479 0 1142245 -329.69479 -329.69479 -7.9666164e-10 -6.3564619e-10 -9.9282564e-10 -7.6151308e-10 -329.69479 0 Loop time of 1.57459 on 1 procs for 1246 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 = -329.693325567 -329.694785887 -329.694785887 Force two-norm initial, final = 0.615143 4.54079e-12 Force max component initial, final = 0.593185 1.89747e-12 Final line search alpha, max atom move = 1 1.89747e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.359 | 1.359 | 1.359 | 0.0 | 86.31 Neigh | 0.041006 | 0.041006 | 0.041006 | 0.0 | 2.60 Comm | 0.031425 | 0.031425 | 0.031425 | 0.0 | 2.00 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.08 Other | | 0.1416 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142245 -329.73773 -329.73773 -190.43473 58.312843 -10.860833 -618.75619 -329.73773 0 1142300 -329.74021 -329.74021 4.4869051 9.3387587 13.193559 -9.0716023 -329.74021 0 1142400 -329.74024 -329.74024 0.78716121 0.94692383 1.6202676 -0.20570779 -329.74024 0 1142500 -329.74024 -329.74024 0.32204833 0.39205841 0.48329184 0.09079475 -329.74024 0 1142600 -329.74024 -329.74024 -0.016212517 0.0088077692 -0.056581052 -0.00086426891 -329.74024 0 1142700 -329.74024 -329.74024 -0.030573045 0.087543721 -0.093876657 -0.085386197 -329.74024 0 1142800 -329.74024 -329.74024 -0.025062384 0.017216538 -0.038195405 -0.054208285 -329.74024 0 1142900 -329.74024 -329.74024 0.0013435126 0.00082822616 0.0020036196 0.0011986921 -329.74024 0 1143000 -329.74024 -329.74024 3.859559e-07 -3.9222158e-06 -1.1038683e-05 1.6118767e-05 -329.74024 0 1143100 -329.74024 -329.74024 1.5386851e-06 4.4781352e-07 2.4186573e-06 1.7495843e-06 -329.74024 0 1143200 -329.74024 -329.74024 -6.09315e-09 -2.1649133e-08 4.9938313e-09 -1.6241485e-09 -329.74024 0 1143300 -329.74024 -329.74024 -8.2016324e-09 5.7849114e-10 -1.7246381e-08 -7.9370077e-09 -329.74024 0 1143321 -329.74024 -329.74024 -1.9526216e-09 -1.8032705e-09 -2.4479244e-09 -1.6066698e-09 -329.74024 0 Loop time of 0.957922 on 1 procs for 1076 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 = -329.737734282 -329.740242689 -329.740242689 Force two-norm initial, final = 0.797432 4.49618e-12 Force max component initial, final = 0.768502 3.03984e-12 Final line search alpha, max atom move = 1 3.03984e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8104 | 0.8104 | 0.8104 | 0.0 | 84.60 Neigh | 0.024725 | 0.024725 | 0.024725 | 0.0 | 2.58 Comm | 0.028041 | 0.028041 | 0.028041 | 0.0 | 2.93 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.11 Other | | 0.09346 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143321 -329.79226 -329.79226 -247.46176 49.424055 -25.88341 -765.92593 -329.79226 0 1143400 -329.79613 -329.79613 14.347098 43.645993 -15.467526 14.862828 -329.79613 0 1143500 -329.79616 -329.79616 -0.57209167 -0.45239186 -0.45818063 -0.80570251 -329.79616 0 1143600 -329.79616 -329.79616 -0.56141741 -0.89072492 -1.0127911 0.21926384 -329.79616 0 1143700 -329.79616 -329.79616 0.60802542 0.6222498 0.63166417 0.57016229 -329.79616 0 1143800 -329.79616 -329.79616 -0.015105079 -0.014787778 -0.014417735 -0.016109726 -329.79616 0 1143900 -329.79616 -329.79616 -0.0018283182 0.0017324766 -0.0030912273 -0.004126204 -329.79616 0 1144000 -329.79616 -329.79616 -1.6792487e-05 1.6232127e-05 4.3839626e-05 -0.00011044921 -329.79616 0 1144100 -329.79616 -329.79616 -6.9628431e-08 -5.7608415e-08 -6.8780279e-08 -8.2496599e-08 -329.79616 0 1144134 -329.79616 -329.79616 -2.7052419e-10 9.3828807e-08 2.9324108e-09 -9.757279e-08 -329.79616 0 Loop time of 0.821672 on 1 procs for 813 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 = -329.792264969 -329.796163846 -329.796163846 Force two-norm initial, final = 0.984741 1.68722e-10 Force max component initial, final = 0.951117 1.21178e-10 Final line search alpha, max atom move = 1 1.21178e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68467 | 0.68467 | 0.68467 | 0.0 | 83.33 Neigh | 0.041545 | 0.041545 | 0.041545 | 0.0 | 5.06 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 2.84 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.11 Other | | 0.0711 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144134 -329.85749 -329.85749 -306.3143 27.63894 -40.060325 -906.52151 -329.85749 0 1144200 -329.863 -329.863 9.8945461 -11.3388 20.418522 20.603916 -329.863 0 1144300 -329.8631 -329.8631 1.4212431 -2.6083308 3.2168136 3.6552465 -329.8631 0 1144400 -329.86311 -329.86311 -0.81223504 -1.0024445 -1.5523411 0.11808052 -329.86311 0 1144500 -329.86311 -329.86311 -0.78134011 -0.75062381 -1.8916746 0.29827807 -329.86311 0 1144600 -329.86311 -329.86311 -0.19056185 -0.23700373 -0.39728458 0.062602758 -329.86311 0 1144700 -329.86311 -329.86311 -0.00095743895 -0.081890529 0.05247505 0.026543162 -329.86311 0 1144800 -329.86311 -329.86311 -0.021527595 -0.029300889 -0.006027163 -0.029254731 -329.86311 0 1144900 -329.86311 -329.86311 -0.00052766274 -0.00069007953 -0.0006905233 -0.00020238538 -329.86311 0 1145000 -329.86311 -329.86311 -1.9825391e-05 -1.3256673e-05 -2.3119221e-05 -2.310028e-05 -329.86311 0 1145029 -329.86311 -329.86311 -1.0856055e-06 -1.1034331e-06 -1.1007239e-06 -1.0526594e-06 -329.86311 0 Loop time of 0.898286 on 1 procs for 895 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 = -329.857494302 -329.863108356 -329.863108356 Force two-norm initial, final = 1.1639 2.35508e-09 Force max component initial, final = 1.12545 1.36932e-09 Final line search alpha, max atom move = 1 1.36932e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72166 | 0.72166 | 0.72166 | 0.0 | 80.34 Neigh | 0.037077 | 0.037077 | 0.037077 | 0.0 | 4.13 Comm | 0.035804 | 0.035804 | 0.035804 | 0.0 | 3.99 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.10 Other | | 0.1026 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145029 -329.93387 -329.93387 -353.08581 9.234873 -46.47306 -1022.0193 -329.93387 0 1145100 -329.94113 -329.94113 -13.970194 -44.696448 3.147248 -0.36138095 -329.94113 0 1145200 -329.94125 -329.94125 1.3695083 -1.4469323 3.3060048 2.2494523 -329.94125 0 1145300 -329.94126 -329.94126 3.6852982 3.3528156 7.7348008 -0.031721915 -329.94126 0 1145400 -329.94126 -329.94126 0.0037151792 -0.79222809 0.21898108 0.58439254 -329.94126 0 1145500 -329.94126 -329.94126 0.34761864 0.28948441 0.07821662 0.67515488 -329.94126 0 1145600 -329.94126 -329.94126 0.036593962 0.016479341 0.020552119 0.072750425 -329.94126 0 1145700 -329.94126 -329.94126 0.014828491 0.0073607603 0.018734678 0.018390036 -329.94126 0 1145721 -329.94126 -329.94126 -0.03103589 -0.015073669 -0.043797708 -0.034236293 -329.94126 0 Loop time of 0.723772 on 1 procs for 692 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 = -329.933867438 -329.941261434 -329.941261434 Force two-norm initial, final = 1.31229 0.000126295 Force max component initial, final = 1.26846 5.43418e-05 Final line search alpha, max atom move = 1 5.43418e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53685 | 0.53685 | 0.53685 | 0.0 | 74.17 Neigh | 0.098708 | 0.098708 | 0.098708 | 0.0 | 13.64 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 2.63 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.10 Other | | 0.06828 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145721 -330.02031 -330.02031 -383.80216 -4.2042685 -47.302596 -1099.8996 -330.02031 0 1145800 -330.02909 -330.02909 -17.546126 -10.162345 -24.197679 -18.278354 -330.02909 0 1145900 -330.02918 -330.02918 2.6342219 8.2372492 -1.6601354 1.3255518 -330.02918 0 1146000 -330.02919 -330.02919 0.88086981 -0.79861551 2.2901861 1.1510389 -330.02919 0 1146100 -330.02919 -330.02919 0.21343465 0.26045111 -0.10849384 0.48834669 -330.02919 0 1146200 -330.02919 -330.02919 0.051835833 0.040232713 0.11509251 0.00018227095 -330.02919 0 1146256 -330.02919 -330.02919 0.036665137 0.0096842473 0.041887327 0.058423835 -330.02919 0 Loop time of 0.812592 on 1 procs for 535 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 = -330.020305397 -330.02918658 -330.02918658 Force two-norm initial, final = 1.4134 9.048e-05 Force max component initial, final = 1.36467 7.25005e-05 Final line search alpha, max atom move = 1 7.25005e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66613 | 0.66613 | 0.66613 | 0.0 | 81.98 Neigh | 0.052867 | 0.052867 | 0.052867 | 0.0 | 6.51 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 1.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.06 Other | | 0.07879 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 103 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 : 1146256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146256 -330.11353 -330.11353 -390.88078 -14.095929 -33.470452 -1125.076 -330.11353 0 1146300 -330.12309 -330.12309 -54.132516 -77.741832 -80.103755 -4.5519607 -330.12309 0 1146400 -330.12338 -330.12338 -2.334108 -2.0289241 -6.8409043 1.8675043 -330.12338 0 1146500 -330.12338 -330.12338 0.18730745 0.68227196 0.19145611 -0.31180573 -330.12338 0 1146600 -330.12338 -330.12338 -0.21376603 0.32150952 -0.66541342 -0.2973942 -330.12338 0 1146700 -330.12338 -330.12338 0.037491045 0.056547104 -0.029949655 0.085875687 -330.12338 0 1146800 -330.12338 -330.12338 0.015042116 -0.0078851271 0.056287403 -0.0032759284 -330.12338 0 1146900 -330.12338 -330.12338 0.00053112052 0.00010447169 0.00014489093 0.0013439989 -330.12338 0 1147000 -330.12338 -330.12338 -1.7431759e-08 6.1808207e-07 -6.4770187e-07 -2.2675481e-08 -330.12338 0 1147030 -330.12338 -330.12338 1.5043941e-09 5.0693055e-09 3.2233184e-09 -3.7794417e-09 -330.12338 0 Loop time of 0.881028 on 1 procs for 774 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 = -330.113531339 -330.123379245 -330.123379245 Force two-norm initial, final = 1.44789 2.13803e-10 Force max component initial, final = 1.39541 4.79406e-11 Final line search alpha, max atom move = 1 4.79406e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69358 | 0.69358 | 0.69358 | 0.0 | 78.72 Neigh | 0.078519 | 0.078519 | 0.078519 | 0.0 | 8.91 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 2.19 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.09 Other | | 0.08876 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147030 -330.20845 -330.20845 -393.14726 -49.39799 -23.152074 -1106.8917 -330.20845 0 1147100 -330.21849 -330.21849 -5.514656 -11.901828 -7.2845995 2.6424593 -330.21849 0 1147200 -330.21864 -330.21864 0.43473481 0.98350128 0.95946931 -0.63876616 -330.21864 0 1147300 -330.21865 -330.21865 -0.18341702 -0.072569109 -0.15569678 -0.32198517 -330.21865 0 1147400 -330.21865 -330.21865 -0.037045927 0.43977683 -0.60746097 0.056546361 -330.21865 0 1147500 -330.21865 -330.21865 0.21457439 0.34474185 0.092184778 0.20679653 -330.21865 0 1147600 -330.21865 -330.21865 0.0011140672 0.0014846944 -0.00057907651 0.0024365838 -330.21865 0 1147700 -330.21865 -330.21865 1.0065504e-05 4.9147813e-05 -9.1059534e-06 -9.8453465e-06 -330.21865 0 1147705 -330.21865 -330.21865 -1.2735052e-05 -2.8955401e-05 3.7414173e-05 -4.6663927e-05 -330.21865 0 Loop time of 0.53525 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208450762 -330.218647202 -330.218647202 Force two-norm initial, final = 1.42763 8.2563e-08 Force max component initial, final = 1.3724 5.7871e-08 Final line search alpha, max atom move = 1 5.7871e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43645 | 0.43645 | 0.43645 | 0.0 | 81.54 Neigh | 0.034028 | 0.034028 | 0.034028 | 0.0 | 6.36 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 3.10 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.04743 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147705 -330.29891 -330.29891 -372.00341 -90.433101 1.350398 -1026.9275 -330.29891 0 1147800 -330.3084 -330.3084 -11.866478 -23.454313 -19.759291 7.6141697 -330.3084 0 1147900 -330.30843 -330.30843 4.5055917 4.3327726 2.8634629 6.3205396 -330.30843 0 1148000 -330.30843 -330.30843 0.068003706 0.051320325 0.076455784 0.07623501 -330.30843 0 1148100 -330.30843 -330.30843 -0.030360221 -0.037753903 -0.025498378 -0.027828383 -330.30843 0 1148126 -330.30843 -330.30843 0.0014144428 0.0010807136 0.0015468317 0.0016157831 -330.30843 0 Loop time of 0.323102 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 = -330.298907701 -330.308431665 -330.308431665 Force two-norm initial, final = 1.33002 3.68644e-06 Force max component initial, final = 1.27283 2.00322e-06 Final line search alpha, max atom move = 1 2.00322e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25135 | 0.25135 | 0.25135 | 0.0 | 77.79 Neigh | 0.034171 | 0.034171 | 0.034171 | 0.0 | 10.58 Comm | 0.010647 | 0.010647 | 0.010647 | 0.0 | 3.30 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.10 Other | | 0.02656 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148126 -330.37726 -330.37726 -319.13386 -127.8448 37.279164 -866.83594 -330.37726 0 1148200 -330.38469 -330.38469 -12.749367 -15.862317 -14.093936 -8.2918472 -330.38469 0 1148300 -330.38479 -330.38479 0.10417356 -0.21328847 -0.059197166 0.58500634 -330.38479 0 1148400 -330.38479 -330.38479 0.42272637 0.34069908 0.57580492 0.35167511 -330.38479 0 1148500 -330.38479 -330.38479 -0.060775379 -0.32597192 -0.31250648 0.45615226 -330.38479 0 1148600 -330.38479 -330.38479 0.0038679914 -0.035992759 0.012565015 0.035031718 -330.38479 0 1148700 -330.38479 -330.38479 0.0010238295 -0.0059815483 0.0028280199 0.0062250169 -330.38479 0 1148800 -330.38479 -330.38479 0.00092829572 0.00039961055 0.0027011664 -0.00031588983 -330.38479 0 1148900 -330.38479 -330.38479 1.650061e-08 3.3335676e-07 -1.8926622e-07 -9.4588715e-08 -330.38479 0 1149000 -330.38479 -330.38479 1.5064411e-08 -5.6399672e-09 5.1419669e-08 -5.8646952e-10 -330.38479 0 1149025 -330.38479 -330.38479 -2.2437345e-09 -2.2741616e-09 -3.0466245e-09 -1.4104175e-09 -330.38479 0 Loop time of 0.788003 on 1 procs for 899 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 = -330.377256042 -330.384787177 -330.384787177 Force two-norm initial, final = 1.13248 7.06595e-12 Force max component initial, final = 1.07408 3.77355e-12 Final line search alpha, max atom move = 1 3.77355e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66241 | 0.66241 | 0.66241 | 0.0 | 84.06 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 3.99 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 3.64 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.06455 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149025 -330.43527 -330.43527 -221.58453 -146.66251 80.937105 -599.02818 -330.43527 0 1149100 -330.43937 -330.43937 11.314303 18.347029 17.570578 -1.9746974 -330.43937 0 1149200 -330.43949 -330.43949 -1.892728 -2.4823284 -0.971651 -2.2242047 -330.43949 0 1149300 -330.43949 -330.43949 -0.24480178 0.98842834 -1.5624872 -0.16034651 -330.43949 0 1149400 -330.43949 -330.43949 -0.2150689 -0.11573951 -0.2811279 -0.24833927 -330.43949 0 1149500 -330.43949 -330.43949 -0.012780111 -0.044294619 0.0015909064 0.0043633785 -330.43949 0 1149600 -330.43949 -330.43949 -0.00017011443 -0.0002483059 0.0003669988 -0.00062903619 -330.43949 0 1149700 -330.43949 -330.43949 -0.00015003686 -3.401598e-05 -0.00013274507 -0.00028334953 -330.43949 0 1149796 -330.43949 -330.43949 1.8172821e-07 3.2856583e-07 2.4454734e-07 -2.7928525e-08 -330.43949 0 Loop time of 0.972977 on 1 procs for 771 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 = -330.435272578 -330.439487676 -330.439487676 Force two-norm initial, final = 0.80317 5.83241e-10 Force max component initial, final = 0.742045 4.06917e-10 Final line search alpha, max atom move = 1 4.06917e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82005 | 0.82005 | 0.82005 | 0.0 | 84.28 Neigh | 0.036938 | 0.036938 | 0.036938 | 0.0 | 3.80 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 3.10 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.08 Other | | 0.08488 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149796 -330.46709 -330.46709 -88.36366 -140.03124 126.1248 -251.18454 -330.46709 0 1149800 -330.46725 -330.46725 -200.93572 -23.581001 -368.00251 -211.22364 -330.46725 0 1149900 -330.46801 -330.46801 0.30961811 1.3459177 0.35419475 -0.77125808 -330.46801 0 1150000 -330.46803 -330.46803 1.0223377 2.4680167 1.2469197 -0.64792342 -330.46803 0 1150100 -330.46803 -330.46803 1.6721103 3.7881077 -0.53455318 1.7627763 -330.46803 0 1150200 -330.46803 -330.46803 0.53927826 0.34673881 0.089550605 1.1815454 -330.46803 0 1150300 -330.46803 -330.46803 -0.027460888 -0.060799624 -0.033235389 0.011652348 -330.46803 0 1150400 -330.46803 -330.46803 -0.067127923 -0.1230594 -0.078367185 4.2812609e-05 -330.46803 0 1150500 -330.46803 -330.46803 -0.0022470684 0.0064983325 -0.0090717444 -0.0041677934 -330.46803 0 1150600 -330.46803 -330.46803 -6.5892463e-07 1.5116383e-06 5.0531715e-07 -3.9937293e-06 -330.46803 0 1150636 -330.46803 -330.46803 -8.4016596e-07 9.1093109e-07 -3.8730096e-06 4.4158061e-07 -330.46803 0 Loop time of 0.870448 on 1 procs for 840 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 = -330.467086047 -330.468031121 -330.468031121 Force two-norm initial, final = 0.402452 7.51641e-09 Force max component initial, final = 0.311089 4.79523e-09 Final line search alpha, max atom move = 1 4.79523e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68607 | 0.68607 | 0.68607 | 0.0 | 78.82 Neigh | 0.070729 | 0.070729 | 0.070729 | 0.0 | 8.13 Comm | 0.033435 | 0.033435 | 0.033435 | 0.0 | 3.84 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.11 Other | | 0.07906 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150636 -330.47137 -330.47137 45.747643 -139.2665 179.96856 96.540867 -330.47137 0 1150700 -330.47158 -330.47158 1.0683114 -0.091846751 2.5369923 0.75978877 -330.47158 0 1150800 -330.47158 -330.47158 1.8008105 1.1137251 0.53458198 3.7541245 -330.47158 0 1150900 -330.47158 -330.47158 0.14765505 0.88656307 0.34147251 -0.78507042 -330.47158 0 1151000 -330.47158 -330.47158 -3.0369836 -1.1228211 -7.3064942 -0.68163543 -330.47158 0 1151100 -330.47158 -330.47158 0.18505549 0.23416153 0.088953519 0.23205143 -330.47158 0 1151200 -330.47158 -330.47158 0.092377386 -0.061259345 0.29501235 0.04337915 -330.47158 0 1151300 -330.47158 -330.47158 0.017031032 0.015058319 -0.00045959656 0.036494374 -330.47158 0 1151400 -330.47158 -330.47158 4.3955937e-05 -0.0002334893 7.5518603e-05 0.00028983851 -330.47158 0 1151500 -330.47158 -330.47158 1.2730744e-06 1.0782837e-05 4.4105824e-05 -5.1069438e-05 -330.47158 0 1151600 -330.47158 -330.47158 -1.1783858e-06 1.9897929e-06 -7.5945887e-06 2.0696385e-06 -330.47158 0 1151647 -330.47158 -330.47158 -5.053984e-07 -6.0243652e-07 -4.5017199e-07 -4.6358668e-07 -330.47158 0 Loop time of 1.10341 on 1 procs for 1011 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471374964 -330.471583768 -330.471583768 Force two-norm initial, final = 0.310096 1.11063e-09 Force max component initial, final = 0.22287 7.46246e-10 Final line search alpha, max atom move = 1 7.46246e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95199 | 0.95199 | 0.95199 | 0.0 | 86.28 Neigh | 0.021087 | 0.021087 | 0.021087 | 0.0 | 1.91 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 2.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.09 Other | | 0.1055 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1151647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151647 -330.45175 -330.45175 152.36471 -154.75122 227.04319 384.80217 -330.45175 0 1151700 -330.45307 -330.45307 3.0510079 6.2235196 -0.47718939 3.4066937 -330.45307 0 1151800 -330.45309 -330.45309 4.590801 6.3027442 1.83795 5.6317087 -330.45309 0 1151900 -330.4531 -330.4531 -0.054106994 -0.35230604 -0.53666726 0.72665232 -330.4531 0 1152000 -330.4531 -330.4531 0.010868724 -0.21479332 0.30949239 -0.062092895 -330.4531 0 1152100 -330.4531 -330.4531 0.0024729151 0.0032402069 0.00099153019 0.0031870083 -330.4531 0 1152200 -330.4531 -330.4531 2.7119012e-06 -0.0001658549 -7.0350259e-05 0.00024434086 -330.4531 0 1152300 -330.4531 -330.4531 -4.0346309e-06 -7.7054445e-06 1.8730275e-06 -6.2714757e-06 -330.4531 0 1152400 -330.4531 -330.4531 -3.5259875e-07 -2.6099901e-07 -4.2080701e-07 -3.7599023e-07 -330.4531 0 1152443 -330.4531 -330.4531 -2.7989703e-09 -9.7445517e-09 1.4398245e-10 1.2036583e-09 -330.4531 0 Loop time of 1.00626 on 1 procs for 796 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 = -330.451752497 -330.453095191 -330.453095191 Force two-norm initial, final = 0.603007 1.44469e-11 Force max component initial, final = 0.476548 1.20729e-11 Final line search alpha, max atom move = 1 1.20729e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84434 | 0.84434 | 0.84434 | 0.0 | 83.91 Neigh | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.06 Comm | 0.033866 | 0.033866 | 0.033866 | 0.0 | 3.37 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.012907 | 0.012907 | 0.012907 | 0.0 | 1.28 Other | | 0.09427 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152443 -330.41617 -330.41617 200.72833 -172.38458 237.81443 536.75514 -330.41617 0 1152500 -330.41853 -330.41853 -1.6533932 3.4147643 -6.0997118 -2.2752321 -330.41853 0 1152600 -330.41856 -330.41856 0.38832256 0.30158744 0.29437438 0.56900586 -330.41856 0 1152700 -330.41856 -330.41856 -0.025854582 -0.029517572 -0.017710126 -0.030336049 -330.41856 0 1152800 -330.41856 -330.41856 1.5180366e-05 0.0012445814 -0.00036350739 -0.00083553289 -330.41856 0 1152900 -330.41856 -330.41856 4.6767827e-08 -2.377413e-07 4.3212609e-07 -5.4081306e-08 -330.41856 0 1153000 -330.41856 -330.41856 -1.8192059e-08 -5.0786096e-09 -2.5733929e-08 -2.3763638e-08 -330.41856 0 1153077 -330.41856 -330.41856 -7.8968822e-10 -5.439606e-09 -4.065605e-09 7.1361463e-09 -330.41856 0 Loop time of 0.508893 on 1 procs for 634 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 = -330.416174868 -330.418564268 -330.418564268 Force two-norm initial, final = 0.783737 1.55979e-11 Force max component initial, final = 0.664798 8.83718e-12 Final line search alpha, max atom move = 1 8.83718e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40963 | 0.40963 | 0.40963 | 0.0 | 80.49 Neigh | 0.022096 | 0.022096 | 0.022096 | 0.0 | 4.34 Comm | 0.015146 | 0.015146 | 0.015146 | 0.0 | 2.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.11 Other | | 0.06134 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1153077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153077 -330.37218 -330.37218 212.09011 -177.25153 225.7206 587.80125 -330.37218 0 1153100 -330.37476 -330.37476 -85.58282 -139.07833 -61.032021 -56.638111 -330.37476 0 1153200 -330.3749 -330.3749 0.46385929 0.47857125 0.48414953 0.42885708 -330.3749 0 1153300 -330.3749 -330.3749 -0.055800587 -0.20426759 -0.16224674 0.19911258 -330.3749 0 1153400 -330.3749 -330.3749 -0.62343162 -0.70241529 -0.60003876 -0.56784082 -330.3749 0 1153500 -330.3749 -330.3749 -0.034681652 -0.021040532 -0.01145612 -0.071548303 -330.3749 0 1153600 -330.3749 -330.3749 -0.0081001745 -0.023393308 0.029394622 -0.030301837 -330.3749 0 1153700 -330.3749 -330.3749 -0.020751681 -0.019995671 -0.014405644 -0.027853727 -330.3749 0 1153800 -330.3749 -330.3749 -0.027318261 -0.034319966 -0.028899461 -0.018735357 -330.3749 0 1153900 -330.3749 -330.3749 -0.00036534611 -0.00043217905 -0.0002634092 -0.00040045007 -330.3749 0 1154000 -330.3749 -330.3749 -1.3276621e-06 -1.3933524e-06 -3.3983497e-06 8.0871582e-07 -330.3749 0 1154100 -330.3749 -330.3749 -1.4871669e-05 -1.8170729e-05 -1.2724532e-05 -1.3719745e-05 -330.3749 0 1154200 -330.3749 -330.3749 -2.0308976e-09 -5.5396428e-09 6.6081939e-09 -7.1612438e-09 -330.3749 0 1154234 -330.3749 -330.3749 1.9806443e-08 4.3563493e-09 6.4841917e-09 4.8578789e-08 -330.3749 0 Loop time of 1.00558 on 1 procs for 1157 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 = -330.372181516 -330.374903385 -330.374903385 Force two-norm initial, final = 0.839025 6.11593e-11 Force max component initial, final = 0.728118 6.01656e-11 Final line search alpha, max atom move = 1 6.01656e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83736 | 0.83736 | 0.83736 | 0.0 | 83.27 Neigh | 0.049487 | 0.049487 | 0.049487 | 0.0 | 4.92 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 2.62 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.10 Other | | 0.09111 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1154234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154234 -330.32566 -330.32566 205.5283 -161.72664 201.98031 576.33123 -330.32566 0 1154300 -330.32815 -330.32815 11.639832 10.071179 13.705005 11.143313 -330.32815 0 1154400 -330.3282 -330.3282 1.0828553 -0.31195553 2.3191851 1.2413364 -330.3282 0 1154500 -330.3282 -330.3282 1.3879259 3.7513635 -0.23736284 0.649777 -330.3282 0 1154600 -330.3282 -330.3282 4.4970489 5.9499895 10.182266 -2.641109 -330.3282 0 1154700 -330.32821 -330.32821 0.37424466 0.77873126 1.1214812 -0.77747851 -330.32821 0 1154800 -330.32821 -330.32821 0.21973964 -0.27982542 0.27862705 0.66041731 -330.32821 0 1154900 -330.32821 -330.32821 0.040460203 0.033853863 0.066954819 0.020571927 -330.32821 0 1154921 -330.32821 -330.32821 -0.0046463408 0.0034348333 -0.011396815 -0.0059770412 -330.32821 0 Loop time of 0.565442 on 1 procs for 687 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 = -330.325662281 -330.32820663 -330.32820663 Force two-norm initial, final = 0.810887 2.11694e-05 Force max component initial, final = 0.714005 1.41195e-05 Final line search alpha, max atom move = 1 1.41195e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46858 | 0.46858 | 0.46858 | 0.0 | 82.87 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 5.11 Comm | 0.017036 | 0.017036 | 0.017036 | 0.0 | 3.01 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.11 Other | | 0.05017 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1154921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154921 -330.28141 -330.28141 187.9061 -125.24183 169.91736 519.04275 -330.28141 0 1155000 -330.28345 -330.28345 -14.02387 -8.5078189 -24.116956 -9.4468341 -330.28345 0 1155100 -330.28347 -330.28347 -0.052852104 -0.4466539 0.38753353 -0.099435945 -330.28347 0 1155200 -330.28347 -330.28347 -0.20827022 -0.37408825 -0.11853746 -0.13218494 -330.28347 0 1155300 -330.28347 -330.28347 0.037501335 -0.17623861 0.074598584 0.21414403 -330.28347 0 1155302 -330.28347 -330.28347 0.016673757 0.020693223 0.0057692226 0.023558824 -330.28347 0 Loop time of 0.305907 on 1 procs for 381 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 = -330.281411692 -330.283466144 -330.283466144 Force two-norm initial, final = 0.719929 6.50065e-05 Force max component initial, final = 0.643116 2.91871e-05 Final line search alpha, max atom move = 1 2.91871e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24846 | 0.24846 | 0.24846 | 0.0 | 81.22 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 6.36 Comm | 0.0096769 | 0.0096769 | 0.0096769 | 0.0 | 3.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.02785 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 49 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 : 1155302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155302 -330.24324 -330.24324 165.002 -69.447475 134.99031 429.46315 -330.24324 0 1155400 -330.24464 -330.24464 -1.0990534 -0.78561099 -0.44675728 -2.0647921 -330.24464 0 1155500 -330.24464 -330.24464 0.3665457 1.4944595 -0.40115775 0.0063353771 -330.24464 0 1155600 -330.24464 -330.24464 -0.088414766 -0.12107092 -0.0070451422 -0.13712823 -330.24464 0 1155700 -330.24464 -330.24464 -0.00055611179 -0.00055056237 -0.00059950924 -0.00051826375 -330.24464 0 1155800 -330.24464 -330.24464 -4.2665131e-07 -1.5234237e-06 -1.9192474e-06 2.1627171e-06 -330.24464 0 1155839 -330.24464 -330.24464 -5.2891958e-06 -4.7022358e-06 -4.5930085e-06 -6.572343e-06 -330.24464 0 Loop time of 0.414074 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 = -330.243240378 -330.244642354 -330.244642354 Force two-norm initial, final = 0.586082 1.15443e-08 Force max component initial, final = 0.532192 8.14387e-09 Final line search alpha, max atom move = 1 8.14387e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33963 | 0.33963 | 0.33963 | 0.0 | 82.02 Neigh | 0.023711 | 0.023711 | 0.023711 | 0.0 | 5.73 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 3.18 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.11 Other | | 0.03704 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1155839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155839 -330.21388 -330.21388 132.55796 -15.592994 96.845774 316.42111 -330.21388 0 1155900 -330.21464 -330.21464 -0.22656279 -1.7495286 -1.0282855 2.0981258 -330.21464 0 1156000 -330.21465 -330.21465 -0.24899891 0.00079137025 -0.2352891 -0.51249901 -330.21465 0 1156100 -330.21465 -330.21465 -0.66834711 0.17561977 -1.549055 -0.63160609 -330.21465 0 1156200 -330.21465 -330.21465 0.042523963 0.038383203 0.69582953 -0.60664084 -330.21465 0 1156300 -330.21465 -330.21465 0.0016826961 -0.0090979142 0.0056008472 0.0085451552 -330.21465 0 1156400 -330.21465 -330.21465 0.0067360668 -0.025392724 0.025486944 0.02011398 -330.21465 0 1156500 -330.21465 -330.21465 0.030605312 0.032121807 0.024327881 0.035366248 -330.21465 0 1156600 -330.21465 -330.21465 -5.1852083e-05 -6.5373116e-05 -6.7127084e-05 -2.3056048e-05 -330.21465 0 Loop time of 0.63245 on 1 procs for 761 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 = -330.213881532 -330.214645374 -330.214645374 Force two-norm initial, final = 0.42687 2.87242e-07 Force max component initial, final = 0.392156 8.32014e-08 Final line search alpha, max atom move = 1 8.32014e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54467 | 0.54467 | 0.54467 | 0.0 | 86.12 Neigh | 0.013905 | 0.013905 | 0.013905 | 0.0 | 2.20 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 2.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.11 Other | | 0.0555 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1156600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156600 -330.19499 -330.19499 84.933413 12.090976 55.339872 187.36939 -330.19499 0 1156700 -330.19528 -330.19528 -0.14204842 -0.33880029 -0.18523734 0.097892362 -330.19528 0 1156800 -330.19528 -330.19528 -0.16848637 -0.20016584 -0.12671952 -0.17857375 -330.19528 0 1156900 -330.19528 -330.19528 -0.13773008 -0.27084246 -0.13737044 -0.0049773435 -330.19528 0 1157000 -330.19528 -330.19528 -0.00082431342 -0.0031668213 0.0083811173 -0.0076872363 -330.19528 0 1157100 -330.19528 -330.19528 -0.00020508036 3.496429e-05 0.00063604282 -0.0012862482 -330.19528 0 1157200 -330.19528 -330.19528 -5.4147587e-05 -2.7813198e-05 2.8631067e-05 -0.00016326063 -330.19528 0 1157300 -330.19528 -330.19528 -7.5099454e-05 -7.9786463e-05 -5.2090362e-05 -9.3421536e-05 -330.19528 0 1157310 -330.19528 -330.19528 -6.9870187e-05 -4.4292442e-05 -4.0087083e-05 -0.00012523104 -330.19528 0 Loop time of 0.578581 on 1 procs for 710 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 = -330.194994058 -330.195276657 -330.195276657 Force two-norm initial, final = 0.252815 1.72215e-07 Force max component initial, final = 0.232238 1.55219e-07 Final line search alpha, max atom move = 1 1.55219e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47833 | 0.47833 | 0.47833 | 0.0 | 82.67 Neigh | 0.0083108 | 0.0083108 | 0.0083108 | 0.0 | 1.44 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.64 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.07587 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157310 -330.18735 -330.18735 20.180362 3.6603066 11.410384 45.470395 -330.18735 0 1157400 -330.18738 -330.18738 -0.60768527 0.78241718 -1.1357397 -1.4697332 -330.18738 0 1157500 -330.18738 -330.18738 0.057915827 0.091844912 0.040863331 0.041039238 -330.18738 0 1157600 -330.18738 -330.18738 0.034942122 0.056303845 -0.012566924 0.061089445 -330.18738 0 1157700 -330.18738 -330.18738 -0.0038238665 -0.0019573457 -0.016479603 0.0069653487 -330.18738 0 1157800 -330.18738 -330.18738 9.2486125e-06 -3.4364422e-05 1.7059081e-06 6.0404351e-05 -330.18738 0 1157808 -330.18738 -330.18738 1.7994e-05 1.0040844e-05 4.3962075e-05 -2.0919416e-08 -330.18738 0 Loop time of 0.376829 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.187348056 -330.187379231 -330.187379231 Force two-norm initial, final = 0.0629826 1.08024e-07 Force max component initial, final = 0.0563627 5.44942e-08 Final line search alpha, max atom move = 1 5.44942e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3262 | 0.3262 | 0.3262 | 0.0 | 86.57 Neigh | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 0.70 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.93 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.13 Other | | 0.03637 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157808 -330.1911 -330.1911 -51.051714 -19.542783 -32.472429 -101.13993 -330.1911 0 1157900 -330.19118 -330.19118 1.5784355 1.7372043 -0.59142839 3.5895305 -330.19118 0 1158000 -330.19118 -330.19118 0.42857257 0.67520301 0.65222075 -0.041706041 -330.19118 0 1158100 -330.19118 -330.19118 0.38843301 0.0085933753 0.075934236 1.0807714 -330.19118 0 1158200 -330.19118 -330.19118 0.020604643 0.059602091 0.037679975 -0.035468136 -330.19118 0 1158300 -330.19118 -330.19118 -0.14107546 -0.12137935 -0.16538777 -0.13645926 -330.19118 0 1158400 -330.19118 -330.19118 -0.0078005725 0.013071256 0.0012584797 -0.037731453 -330.19118 0 1158500 -330.19118 -330.19118 0.00010550029 0.019905172 0.0049862052 -0.024574876 -330.19118 0 1158600 -330.19118 -330.19118 0.00097810169 0.00099157712 0.0010126169 0.00093011106 -330.19118 0 1158700 -330.19118 -330.19118 -2.4898099e-07 7.4476981e-07 -2.2244372e-06 7.3272445e-07 -330.19118 0 1158800 -330.19118 -330.19118 -1.6966751e-08 -1.1028143e-08 -1.3910224e-08 -2.5961886e-08 -330.19118 0 1158868 -330.19118 -330.19118 -1.0685832e-09 -6.7701617e-10 -8.6265645e-10 -1.666077e-09 -330.19118 0 Loop time of 0.845192 on 1 procs for 1060 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 = -330.191096752 -330.191176522 -330.191176522 Force two-norm initial, final = 0.138864 6.93031e-12 Force max component initial, final = 0.12537 2.06521e-12 Final line search alpha, max atom move = 1 2.06521e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73663 | 0.73663 | 0.73663 | 0.0 | 87.16 Neigh | 0.0092597 | 0.0092597 | 0.0092597 | 0.0 | 1.10 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.12 Other | | 0.07502 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1158868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158868 -330.20605 -330.20605 -110.55266 -21.945217 -74.181393 -235.53136 -330.20605 0 1158900 -330.20645 -330.20645 -1.5481698 0.58817498 -0.95844109 -4.2742433 -330.20645 0 1159000 -330.20646 -330.20646 0.34560576 1.1370675 -0.059756403 -0.040493824 -330.20646 0 1159100 -330.20646 -330.20646 0.66699876 0.48794396 1.202697 0.31035532 -330.20646 0 1159200 -330.20646 -330.20646 0.39438086 0.6026371 0.2477712 0.33273429 -330.20646 0 1159300 -330.20646 -330.20646 -0.22258642 -0.20399861 -0.131487 -0.33227365 -330.20646 0 1159400 -330.20646 -330.20646 0.013283104 -0.041390639 0.047848753 0.033391199 -330.20646 0 1159500 -330.20646 -330.20646 0.0081565645 0.0099981456 0.058140549 -0.043669001 -330.20646 0 1159600 -330.20646 -330.20646 -8.9502846e-05 0.0052606421 0.0080770679 -0.013606219 -330.20646 0 1159700 -330.20646 -330.20646 5.2712207e-06 -7.751415e-06 0.00032624951 -0.00030268444 -330.20646 0 1159715 -330.20646 -330.20646 6.2466592e-06 0.00045054745 8.8123755e-05 -0.00051993122 -330.20646 0 Loop time of 0.776259 on 1 procs for 847 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 = -330.206048809 -330.206464337 -330.206464337 Force two-norm initial, final = 0.318281 1.00678e-06 Force max component initial, final = 0.291945 6.44469e-07 Final line search alpha, max atom move = 1 6.44469e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65592 | 0.65592 | 0.65592 | 0.0 | 84.50 Neigh | 0.01483 | 0.01483 | 0.01483 | 0.0 | 1.91 Comm | 0.04045 | 0.04045 | 0.04045 | 0.0 | 5.21 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.11 Other | | 0.06406 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1159715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159715 -330.23146 -330.23146 -152.51152 7.7366238 -112.58131 -352.68989 -330.23146 0 1159800 -330.23239 -330.23239 4.8616671 0.88868027 6.4162435 7.2800776 -330.23239 0 1159900 -330.2324 -330.2324 -0.70753526 -1.8579555 1.4227638 -1.687414 -330.2324 0 1160000 -330.23241 -330.23241 -0.92665954 -1.8852726 -0.79703638 -0.097669703 -330.23241 0 1160100 -330.23241 -330.23241 0.59812275 0.7370121 0.13226831 0.92508785 -330.23241 0 1160200 -330.23241 -330.23241 0.11070129 -0.092506192 0.32055392 0.10405614 -330.23241 0 1160300 -330.23241 -330.23241 0.16549647 0.23199517 0.12468087 0.13981338 -330.23241 0 1160400 -330.23241 -330.23241 0.085833145 0.028335213 0.1306402 0.098524022 -330.23241 0 1160429 -330.23241 -330.23241 -0.005492212 0.019960212 -0.080071545 0.043634697 -330.23241 0 Loop time of 0.679939 on 1 procs for 714 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 = -330.231455636 -330.232406081 -330.232406081 Force two-norm initial, final = 0.475361 0.000124124 Force max component initial, final = 0.437127 9.92305e-05 Final line search alpha, max atom move = 1 9.92305e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 82.92 Neigh | 0.038721 | 0.038721 | 0.038721 | 0.0 | 5.69 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 2.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.05675 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160429 -330.26568 -330.26568 -178.68309 58.930012 -144.59845 -450.38082 -330.26568 0 1160500 -330.26724 -330.26724 -9.4794719 -17.396655 -8.3700104 -2.6717503 -330.26724 0 1160600 -330.26729 -330.26729 -2.0922063 -5.154212 2.1086799 -3.2310867 -330.26729 0 1160700 -330.26729 -330.26729 -0.51140079 -1.8815719 0.043189946 0.30417959 -330.26729 0 1160800 -330.26729 -330.26729 -0.45104833 -0.26709801 -0.044763093 -1.0412839 -330.26729 0 1160900 -330.26729 -330.26729 -0.25293836 -0.36572856 -0.28844139 -0.10464513 -330.26729 0 1161000 -330.26729 -330.26729 -0.040247188 -0.064362391 -0.004036916 -0.052342258 -330.26729 0 1161100 -330.26729 -330.26729 -0.027148954 0.034511852 -0.090556964 -0.025401751 -330.26729 0 1161200 -330.26729 -330.26729 -0.03111506 -0.035901104 -0.036395099 -0.021048977 -330.26729 0 1161300 -330.26729 -330.26729 -0.0057353305 0.0045347694 -0.01283151 -0.0089092509 -330.26729 0 1161400 -330.26729 -330.26729 -0.015138509 -0.019167798 -0.0062409803 -0.020006748 -330.26729 0 1161500 -330.26729 -330.26729 0.0036428913 0.034193048 0.0058506163 -0.02911499 -330.26729 0 1161514 -330.26729 -330.26729 -0.046484575 -0.040252889 -0.054989868 -0.044210968 -330.26729 0 Loop time of 1.25136 on 1 procs for 1085 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 = -330.265682498 -330.26729169 -330.26729169 Force two-norm initial, final = 0.611404 0.00010081 Force max component initial, final = 0.55814 6.81396e-05 Final line search alpha, max atom move = 1 6.81396e-05 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99633 | 0.99633 | 0.99633 | 0.0 | 79.62 Neigh | 0.038297 | 0.038297 | 0.038297 | 0.0 | 3.06 Comm | 0.055777 | 0.055777 | 0.055777 | 0.0 | 4.46 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.09 Other | | 0.1596 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 102 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 : 1161514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161514 -330.3062 -330.3062 -197.68377 107.2007 -172.81428 -527.43775 -330.3062 0 1161600 -330.30843 -330.30843 -10.679102 -26.11178 2.4408871 -8.3664141 -330.30843 0 1161700 -330.30847 -330.30847 1.127964 1.4193531 -0.96400425 2.9285432 -330.30847 0 1161800 -330.30847 -330.30847 -0.010851753 -0.16314349 0.20875224 -0.078164012 -330.30847 0 1161900 -330.30847 -330.30847 0.03519594 0.034204088 0.023972922 0.047410809 -330.30847 0 1162000 -330.30847 -330.30847 0.0049248125 0.008253184 0.0017441645 0.0047770888 -330.30847 0 1162035 -330.30847 -330.30847 -0.00039568517 -0.002277956 0.00065888551 0.00043201498 -330.30847 0 Loop time of 0.891565 on 1 procs for 521 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306201997 -330.308468708 -330.308468708 Force two-norm initial, final = 0.723987 3.0893e-06 Force max component initial, final = 0.653539 2.82156e-06 Final line search alpha, max atom move = 1 2.82156e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72133 | 0.72133 | 0.72133 | 0.0 | 80.91 Neigh | 0.045053 | 0.045053 | 0.045053 | 0.0 | 5.05 Comm | 0.052311 | 0.052311 | 0.052311 | 0.0 | 5.87 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.07224 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1162035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162035 -330.34957 -330.34957 -213.03614 137.15571 -199.81325 -576.45087 -330.34957 0 1162100 -330.35222 -330.35222 16.230941 14.163913 -19.136551 53.665462 -330.35222 0 1162200 -330.3523 -330.3523 7.2237672 14.917916 -3.2891597 10.042545 -330.3523 0 1162300 -330.35231 -330.35231 0.71136131 -0.95261326 0.81963565 2.2670615 -330.35231 0 1162400 -330.35231 -330.35231 0.7540513 0.2210953 1.4460511 0.5950075 -330.35231 0 1162500 -330.35232 -330.35232 0.066908413 -0.25069166 0.16777242 0.28364448 -330.35232 0 1162600 -330.35232 -330.35232 -0.20863555 -0.20532876 -0.27939936 -0.14117855 -330.35232 0 1162700 -330.35232 -330.35232 -0.0020369256 -0.007843561 -0.0019467418 0.003679526 -330.35232 0 1162712 -330.35232 -330.35232 -0.0046794895 -0.0068568841 -0.0057597833 -0.0014218013 -330.35232 0 Loop time of 0.883941 on 1 procs for 677 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 = -330.349574113 -330.35231513 -330.35231513 Force two-norm initial, final = 0.799807 1.1582e-05 Force max component initial, final = 0.714154 8.49115e-06 Final line search alpha, max atom move = 1 8.49115e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61551 | 0.61551 | 0.61551 | 0.0 | 69.63 Neigh | 0.1303 | 0.1303 | 0.1303 | 0.0 | 14.74 Comm | 0.043843 | 0.043843 | 0.043843 | 0.0 | 4.96 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.08 Other | | 0.09344 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 155 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162712 -330.39108 -330.39108 -214.53653 151.87796 -221.18798 -574.29958 -330.39108 0 1162800 -330.39391 -330.39391 5.116813 0.96850839 5.1186223 9.2633082 -330.39391 0 1162900 -330.39395 -330.39395 -1.7904834 -2.8813822 -2.2028191 -0.28724892 -330.39395 0 1163000 -330.39395 -330.39395 0.41750989 -0.035268445 0.32538947 0.96240865 -330.39395 0 1163100 -330.39396 -330.39396 -0.052537438 0.11275474 -0.16325048 -0.10711658 -330.39396 0 1163200 -330.39396 -330.39396 0.035402895 0.062388345 0.046724967 -0.0029046263 -330.39396 0 1163253 -330.39396 -330.39396 -0.0086570338 -0.0072892451 -0.014609683 -0.0040721731 -330.39396 0 Loop time of 0.601437 on 1 procs for 541 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391082632 -330.393955111 -330.393955111 Force two-norm initial, final = 0.809979 2.25689e-05 Force max component initial, final = 0.71137 1.8096e-05 Final line search alpha, max atom move = 1 1.8096e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50763 | 0.50763 | 0.50763 | 0.0 | 84.40 Neigh | 0.030116 | 0.030116 | 0.030116 | 0.0 | 5.01 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.51 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.04801 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1163253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163253 -330.42449 -330.42449 -186.8363 160.166 -229.68592 -490.98896 -330.42449 0 1163300 -330.42671 -330.42671 -45.69768 -55.277548 -51.214763 -30.600728 -330.42671 0 1163400 -330.42681 -330.42681 0.24546816 -3.1184006 1.6005981 2.2542069 -330.42681 0 1163500 -330.42681 -330.42681 -0.56147356 0.091117006 -0.83089963 -0.94463806 -330.42681 0 1163600 -330.42681 -330.42681 -0.16910536 -0.1923751 -0.41914967 0.10420869 -330.42681 0 1163700 -330.42681 -330.42681 -0.028827976 -0.11439924 -0.042060319 0.069975632 -330.42681 0 1163800 -330.42681 -330.42681 -0.0062694531 -0.0055466376 -0.005567988 -0.0076937338 -330.42681 0 1163843 -330.42681 -330.42681 0.0073886647 0.0091886399 0.0035343317 0.0094430227 -330.42681 0 Loop time of 0.450422 on 1 procs for 590 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 = -330.424489887 -330.426808166 -330.426808166 Force two-norm initial, final = 0.721296 1.70262e-05 Force max component initial, final = 0.608068 1.16967e-05 Final line search alpha, max atom move = 1 1.16967e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 83.20 Neigh | 0.019769 | 0.019769 | 0.019769 | 0.0 | 4.39 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 3.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.0414 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1163843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163843 -330.44187 -330.44187 -119.21371 162.87762 -219.24274 -301.27602 -330.44187 0 1163900 -330.44291 -330.44291 -29.714085 -64.559777 -23.246481 -1.335997 -330.44291 0 1164000 -330.44294 -330.44294 -0.79219748 -0.23569136 -2.5567602 0.41585909 -330.44294 0 1164100 -330.44294 -330.44294 -1.2630483 -1.6103223 -2.3700131 0.19119062 -330.44294 0 1164200 -330.44294 -330.44294 0.44434404 -1.3224027 2.3663588 0.289076 -330.44294 0 1164300 -330.44294 -330.44294 0.1196075 0.25239602 0.069707432 0.03671903 -330.44294 0 1164400 -330.44294 -330.44294 0.059887774 0.02883925 0.098675933 0.052148138 -330.44294 0 1164489 -330.44294 -330.44294 -0.0037488752 -0.0045675698 -0.0016826943 -0.0049963615 -330.44294 0 Loop time of 0.535704 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 = -330.44187057 -330.442943805 -330.442943805 Force two-norm initial, final = 0.516335 1.18214e-05 Force max component initial, final = 0.373059 6.18749e-06 Final line search alpha, max atom move = 1 6.18749e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44362 | 0.44362 | 0.44362 | 0.0 | 82.81 Neigh | 0.023028 | 0.023028 | 0.023028 | 0.0 | 4.30 Comm | 0.016965 | 0.016965 | 0.016965 | 0.0 | 3.17 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.05131 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164489 -330.43556 -330.43556 7.5054038 175.18399 -180.43683 27.769061 -330.43556 0 1164500 -330.43573 -330.43573 8.1681641 61.930119 -41.412764 3.9871373 -330.43573 0 1164600 -330.43577 -330.43577 -5.7739077 -3.1216971 -4.0763053 -10.123721 -330.43577 0 1164700 -330.43577 -330.43577 1.8182837 1.2703493 3.8486435 0.33585834 -330.43577 0 1164800 -330.43578 -330.43578 0.33620654 0.34338956 0.37132558 0.29390447 -330.43578 0 1164900 -330.43578 -330.43578 0.40325694 0.1449825 0.56341509 0.50137322 -330.43578 0 1165000 -330.43578 -330.43578 0.45792593 0.5757662 0.67080877 0.12720282 -330.43578 0 1165100 -330.43578 -330.43578 0.030577518 0.012348169 0.10806594 -0.028681552 -330.43578 0 1165200 -330.43578 -330.43578 0.004198367 -0.0034821701 -0.0017999454 0.017877216 -330.43578 0 1165300 -330.43578 -330.43578 0.0012542336 0.0005494217 0.00096968885 0.0022435904 -330.43578 0 1165375 -330.43578 -330.43578 -3.1610146e-05 1.9745346e-05 -6.5380657e-05 -4.9195128e-05 -330.43578 0 Loop time of 0.691456 on 1 procs for 886 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 = -330.435562048 -330.435777601 -330.435777601 Force two-norm initial, final = 0.316305 1.0618e-07 Force max component initial, final = 0.223406 8.0971e-08 Final line search alpha, max atom move = 1 8.0971e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58052 | 0.58052 | 0.58052 | 0.0 | 83.96 Neigh | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.11 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 3.12 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.12 Other | | 0.06685 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1165375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165375 -330.39955 -330.39955 233.50802 244.82825 -128.35399 584.0498 -330.39955 0 1165400 -330.40219 -330.40219 24.565197 20.234789 17.149535 36.311267 -330.40219 0 1165500 -330.40237 -330.40237 -1.2148819 10.757486 2.994411 -17.396542 -330.40237 0 1165600 -330.40238 -330.40238 0.056121388 -0.18012762 -0.28952552 0.6380173 -330.40238 0 1165700 -330.40238 -330.40238 -0.9626447 -0.05819746 -1.2260247 -1.6037119 -330.40238 0 1165800 -330.40238 -330.40238 -0.017102853 0.0034300782 -0.031665627 -0.023073011 -330.40238 0 1165900 -330.40238 -330.40238 -0.0034572882 -0.0080201426 -1.9787813e-05 -0.0023319343 -330.40238 0 1166000 -330.40238 -330.40238 -0.00021021077 -0.00055920896 -0.00013512028 6.3696934e-05 -330.40238 0 1166100 -330.40238 -330.40238 -7.6124056e-05 -4.9051623e-05 -0.0001021273 -7.7193244e-05 -330.40238 0 1166182 -330.40238 -330.40238 2.9578095e-07 4.9983765e-07 8.1275336e-08 3.0622988e-07 -330.40238 0 Loop time of 0.661482 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 = -330.399553655 -330.40237836 -330.40237836 Force two-norm initial, final = 0.826623 7.33682e-10 Force max component initial, final = 0.723138 6.18919e-10 Final line search alpha, max atom move = 1 6.18919e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54266 | 0.54266 | 0.54266 | 0.0 | 82.04 Neigh | 0.034615 | 0.034615 | 0.034615 | 0.0 | 5.23 Comm | 0.020825 | 0.020825 | 0.020825 | 0.0 | 3.15 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.12 Other | | 0.06246 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166182 -330.33614 -330.33614 403.86248 256.37762 -78.633417 1033.8432 -330.33614 0 1166200 -330.34323 -330.34323 -8.5545558 -6.0995191 -0.91367658 -18.650472 -330.34323 0 1166300 -330.34377 -330.34377 0.53827474 0.74261867 -0.43412922 1.3063348 -330.34377 0 1166400 -330.34377 -330.34377 0.99411788 0.087421405 1.3853783 1.5095539 -330.34377 0 1166500 -330.34377 -330.34377 0.064828981 0.15955153 0.013831792 0.021103619 -330.34377 0 1166600 -330.34377 -330.34377 0.0032356198 0.0024881245 0.0022650984 0.0049536364 -330.34377 0 1166700 -330.34377 -330.34377 0.00010454079 -2.790282e-05 7.3912522e-05 0.00026761267 -330.34377 0 1166800 -330.34377 -330.34377 -1.3574258e-06 -2.8303662e-06 1.5302603e-06 -2.7721714e-06 -330.34377 0 1166890 -330.34377 -330.34377 1.0600971e-07 5.9616003e-08 1.4417561e-07 1.1423752e-07 -330.34377 0 Loop time of 0.704401 on 1 procs for 708 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 = -330.336137185 -330.343771069 -330.343771069 Force two-norm initial, final = 1.3713 2.60451e-10 Force max component initial, final = 1.28026 1.78627e-10 Final line search alpha, max atom move = 1 1.78627e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58721 | 0.58721 | 0.58721 | 0.0 | 83.36 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 3.58 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 2.52 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.07341 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1166890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166890 -330.25581 -330.25581 476.39003 199.03754 -32.811043 1262.9436 -330.25581 0 1166900 -330.26506 -330.26506 3.5346331 271.59487 -363.61551 102.62454 -330.26506 0 1167000 -330.26651 -330.26651 -2.2952132 2.1854207 -1.6729222 -7.398138 -330.26651 0 1167100 -330.26657 -330.26657 -0.33632309 -0.83344353 -0.37460233 0.19907658 -330.26657 0 1167200 -330.26657 -330.26657 0.74643365 -0.18105372 1.3593668 1.0609878 -330.26657 0 1167300 -330.26657 -330.26657 0.012382075 -0.0080921273 0.036826715 0.0084116377 -330.26657 0 1167400 -330.26657 -330.26657 0.0054369694 -0.00013433813 0.0063345094 0.010110737 -330.26657 0 1167500 -330.26657 -330.26657 0.0025639371 0.00056390957 0.003000018 0.0041278838 -330.26657 0 1167600 -330.26657 -330.26657 0.00069694263 0.00070874934 0.00078359054 0.00059848801 -330.26657 0 1167700 -330.26657 -330.26657 -3.5738228e-08 -5.2464823e-08 -1.4298535e-07 8.8235489e-08 -330.26657 0 1167726 -330.26657 -330.26657 2.0830092e-09 -1.4778916e-08 2.5959852e-08 -4.9319081e-09 -330.26657 0 Loop time of 0.885699 on 1 procs for 836 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 = -330.25580873 -330.266572817 -330.266572817 Force two-norm initial, final = 1.645 6.20304e-11 Force max component initial, final = 1.56441 3.21706e-11 Final line search alpha, max atom move = 1 3.21706e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75352 | 0.75352 | 0.75352 | 0.0 | 85.08 Neigh | 0.038921 | 0.038921 | 0.038921 | 0.0 | 4.39 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 2.38 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07125 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167726 -330.16683 -330.16683 497.3272 126.757 3.5638652 1361.6607 -330.16683 0 1167800 -330.1789 -330.1789 -28.125042 -18.365622 -24.511507 -41.497998 -330.1789 0 1167900 -330.17897 -330.17897 -1.6312681 1.1551094 -6.0727407 0.023826981 -330.17897 0 1168000 -330.17897 -330.17897 -0.80221411 -1.4548191 0.14835115 -1.1001743 -330.17897 0 1168100 -330.17897 -330.17897 -0.72519851 -0.85159381 -0.41271538 -0.91128634 -330.17897 0 1168200 -330.17897 -330.17897 0.0092715422 0.015738883 -0.00054909087 0.012624834 -330.17897 0 1168300 -330.17897 -330.17897 0.00090592099 -0.0014609466 0.0059153198 -0.0017366102 -330.17897 0 1168400 -330.17897 -330.17897 -8.9004581e-05 7.4237376e-05 4.8902257e-05 -0.00039015338 -330.17897 0 1168500 -330.17897 -330.17897 1.2449424e-06 1.100425e-06 1.1918899e-06 1.4425124e-06 -330.17897 0 1168600 -330.17897 -330.17897 9.1664214e-09 8.3721282e-09 8.9780739e-09 1.0149062e-08 -330.17897 0 1168685 -330.17897 -330.17897 -2.3247047e-09 -1.8242805e-09 -2.1852712e-09 -2.9645622e-09 -330.17897 0 Loop time of 0.89542 on 1 procs for 959 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 = -330.166833652 -330.178969573 -330.178969573 Force two-norm initial, final = 1.75994 5.69298e-12 Force max component initial, final = 1.68723 3.6724e-12 Final line search alpha, max atom move = 1 3.6724e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76988 | 0.76988 | 0.76988 | 0.0 | 85.98 Neigh | 0.033046 | 0.033046 | 0.033046 | 0.0 | 3.69 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.52 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0023894 | 0.0023894 | 0.0023894 | 0.0 | 0.27 Other | | 0.06733 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168685 -330.07606 -330.07606 489.48064 61.545534 28.491924 1378.4045 -330.07606 0 1168700 -330.08705 -330.08705 15.297964 22.295573 29.598983 -6.0006624 -330.08705 0 1168800 -330.08808 -330.08808 8.8996576 9.3062911 7.7313381 9.6613436 -330.08808 0 1168900 -330.08809 -330.08809 -1.7099843 0.03804654 -1.2780563 -3.8899431 -330.08809 0 1169000 -330.08809 -330.08809 0.88876778 0.11999302 1.0324424 1.5138679 -330.08809 0 1169100 -330.08809 -330.08809 -0.051550168 -0.22221801 0.78054308 -0.71297558 -330.08809 0 1169200 -330.08809 -330.08809 -0.24199271 -0.37825137 -0.21052053 -0.13720622 -330.08809 0 1169300 -330.08809 -330.08809 -0.11061161 -0.090480867 -0.18796865 -0.053385328 -330.08809 0 1169400 -330.08809 -330.08809 -0.10905432 -0.070591666 -0.13253524 -0.12403605 -330.08809 0 1169500 -330.08809 -330.08809 -0.00051112764 0.00017186269 -3.4135525e-06 -0.0017018321 -330.08809 0 1169600 -330.08809 -330.08809 -2.0269597e-05 5.0475226e-05 -3.0477661e-05 -8.0806355e-05 -330.08809 0 1169616 -330.08809 -330.08809 -9.5854606e-07 1.7321796e-06 2.4686032e-09 -4.6102864e-06 -330.08809 0 Loop time of 0.692637 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.076060996 -330.088092143 -330.088092143 Force two-norm initial, final = 1.77541 1.42769e-08 Force max component initial, final = 1.70857 5.71319e-09 Final line search alpha, max atom move = 1 5.71319e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57488 | 0.57488 | 0.57488 | 0.0 | 83.00 Neigh | 0.031017 | 0.031017 | 0.031017 | 0.0 | 4.48 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 3.11 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.12 Other | | 0.06416 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169616 -329.98847 -329.98847 466.45616 15.026237 43.277708 1341.0645 -329.98847 0 1169700 -329.99937 -329.99937 -21.173429 -34.321395 15.87642 -45.075311 -329.99937 0 1169800 -329.99949 -329.99949 1.2559349 2.8975688 -0.55550301 1.4257388 -329.99949 0 1169900 -329.99949 -329.99949 0.91750118 0.70282279 1.8514945 0.19818628 -329.99949 0 1170000 -329.99949 -329.99949 0.14275822 0.40492359 0.14472783 -0.12137677 -329.99949 0 1170100 -329.99949 -329.99949 0.090538461 0.10325166 -0.10869871 0.27706244 -329.99949 0 1170200 -329.99949 -329.99949 0.047666732 -0.074324529 0.15550174 0.061822983 -329.99949 0 1170300 -329.99949 -329.99949 0.037104121 0.069776831 0.0013177193 0.040217814 -329.99949 0 1170400 -329.99949 -329.99949 0.0013775629 -0.0039948866 0.0015751927 0.0065523827 -329.99949 0 1170500 -329.99949 -329.99949 4.6048767e-05 4.1056756e-05 3.8038435e-05 5.905111e-05 -329.99949 0 1170600 -329.99949 -329.99949 8.3230237e-07 5.6333243e-07 6.5297647e-07 1.2805982e-06 -329.99949 0 1170700 -329.99949 -329.99949 1.6096947e-08 -2.6255131e-09 3.7524636e-08 1.3391718e-08 -329.99949 0 1170710 -329.99949 -329.99949 -1.6560348e-08 -1.9013146e-08 -2.2644217e-09 -2.8403477e-08 -329.99949 0 Loop time of 0.913504 on 1 procs for 1094 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 = -329.988466329 -329.999494641 -329.999494641 Force two-norm initial, final = 1.72496 4.28884e-11 Force max component initial, final = 1.66288 3.52122e-11 Final line search alpha, max atom move = 1 3.52122e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74783 | 0.74783 | 0.74783 | 0.0 | 81.86 Neigh | 0.033942 | 0.033942 | 0.033942 | 0.0 | 3.72 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 2.83 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.11 Other | | 0.1047 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 89 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 : 1170710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170710 -329.90789 -329.90789 431.04461 -12.412352 49.293964 1256.2522 -329.90789 0 1170800 -329.91731 -329.91731 -12.224145 -49.153361 6.9696713 5.5112555 -329.91731 0 1170900 -329.91735 -329.91735 1.1925218 3.0383483 0.38453027 0.15468675 -329.91735 0 1171000 -329.91735 -329.91735 1.8258967 1.4448141 3.6359944 0.39688159 -329.91735 0 1171100 -329.91735 -329.91735 -1.8589528 -1.9603381 -2.0081751 -1.608345 -329.91735 0 1171200 -329.91735 -329.91735 -0.84050203 -1.2481489 -0.65727541 -0.6160818 -329.91735 0 1171300 -329.91735 -329.91735 -0.17646166 -0.034534018 -0.14386021 -0.35099075 -329.91735 0 1171400 -329.91735 -329.91735 -0.21536685 -0.30258205 0.0015645521 -0.34508304 -329.91735 0 1171500 -329.91735 -329.91735 -0.13606131 -0.18722389 -0.21150016 -0.0094598593 -329.91735 0 1171600 -329.91735 -329.91735 0.0034323907 0.0004512242 -0.022583089 0.032429037 -329.91735 0 1171700 -329.91735 -329.91735 -0.0018786616 0.0090377008 -0.0071715876 -0.0075020978 -329.91735 0 1171800 -329.91735 -329.91735 0.0017557905 -0.0010003067 0.0040712337 0.0021964446 -329.91735 0 1171900 -329.91735 -329.91735 -1.7534899e-06 -1.7316729e-06 -1.6780531e-06 -1.8507436e-06 -329.91735 0 1172000 -329.91735 -329.91735 3.8877382e-08 1.7206663e-08 6.8322407e-08 3.1103076e-08 -329.91735 0 1172003 -329.91735 -329.91735 1.5454523e-08 1.7489469e-08 1.4073708e-08 1.4800391e-08 -329.91735 0 Loop time of 1.25485 on 1 procs for 1293 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 = -329.907885862 -329.91735291 -329.91735291 Force two-norm initial, final = 1.61522 3.4969e-11 Force max component initial, final = 1.55827 2.17061e-11 Final line search alpha, max atom move = 1 2.17061e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 84.95 Neigh | 0.030793 | 0.030793 | 0.030793 | 0.0 | 2.45 Comm | 0.030448 | 0.030448 | 0.030448 | 0.0 | 2.43 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.10 Other | | 0.1262 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172003 -329.9385 -329.9385 -102.24532 -36.807465 36.789983 -306.71849 -329.9385 0 1172100 -329.93909 -329.93909 -0.46536598 -0.1000035 -1.0167595 -0.2793349 -329.93909 0 1172200 -329.93909 -329.93909 0.069455224 0.15384102 -0.23373063 0.28825529 -329.93909 0 1172300 -329.93909 -329.93909 -0.24747645 -0.24240107 -0.32805787 -0.1719704 -329.93909 0 1172400 -329.93909 -329.93909 -0.10861932 -0.13937922 -0.086185257 -0.10029348 -329.93909 0 1172500 -329.93909 -329.93909 -0.00096741583 -0.00099615841 -0.00078830417 -0.0011177849 -329.93909 0 1172600 -329.93909 -329.93909 -6.2920633e-05 -5.0618662e-05 -7.0280039e-05 -6.7863198e-05 -329.93909 0 1172664 -329.93909 -329.93909 2.3489014e-07 1.7372816e-06 2.892852e-06 -3.9254632e-06 -329.93909 0 Loop time of 0.696172 on 1 procs for 661 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 = -329.938498825 -329.939092673 -329.939092673 Force two-norm initial, final = 0.398035 6.4341e-09 Force max component initial, final = 0.380588 4.87113e-09 Final line search alpha, max atom move = 1 4.87113e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53883 | 0.53883 | 0.53883 | 0.0 | 77.40 Neigh | 0.069814 | 0.069814 | 0.069814 | 0.0 | 10.03 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 2.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.07068 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172664 -329.85896 -329.85896 381.4089 -32.586388 53.536798 1123.2763 -329.85896 0 1172700 -329.8661 -329.8661 -26.72077 -35.207492 -2.9097473 -42.04507 -329.8661 0 1172800 -329.86637 -329.86637 -2.0038266 -1.2048397 -2.7016368 -2.1050034 -329.86637 0 1172900 -329.86637 -329.86637 -0.36134985 -0.635442 -0.4793252 0.030717637 -329.86637 0 1173000 -329.86637 -329.86637 -0.0090297928 0.088784421 -0.079105067 -0.036768732 -329.86637 0 1173087 -329.86637 -329.86637 -7.4360849e-05 -0.0018178511 -0.00013813198 0.0017329006 -329.86637 0 Loop time of 0.49621 on 1 procs for 423 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 = -329.858957447 -329.866369151 -329.866369151 Force two-norm initial, final = 1.4443 3.64157e-06 Force max component initial, final = 1.39368 2.25656e-06 Final line search alpha, max atom move = 1 2.25656e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38493 | 0.38493 | 0.38493 | 0.0 | 77.57 Neigh | 0.025331 | 0.025331 | 0.025331 | 0.0 | 5.10 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 2.21 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.08 Other | | 0.07452 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1173087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173087 -329.79809 -329.79809 322.4697 -50.033312 40.603357 976.83906 -329.79809 0 1173100 -329.80296 -329.80296 -5.9892031 -19.533446 -12.023433 13.58927 -329.80296 0 1173200 -329.80358 -329.80358 11.581322 14.717191 26.428928 -6.4021533 -329.80358 0 1173300 -329.80362 -329.80362 1.9707824 6.3623563 -2.3552715 1.9052624 -329.80362 0 1173400 -329.80362 -329.80362 1.6182504 4.3192284 1.5985572 -1.0630343 -329.80362 0 1173500 -329.80362 -329.80362 0.32826587 0.47486371 -0.22872112 0.73865502 -329.80362 0 1173600 -329.80362 -329.80362 0.50282844 -0.23254293 1.2882621 0.45276614 -329.80362 0 1173700 -329.80362 -329.80362 0.12613508 -0.027392688 0.14823608 0.25756185 -329.80362 0 1173800 -329.80362 -329.80362 0.44884291 0.59739503 0.31157579 0.43755791 -329.80362 0 1173900 -329.80362 -329.80362 -0.026868839 -0.014932884 -0.035052484 -0.030621147 -329.80362 0 1174000 -329.80362 -329.80362 0.0019598905 0.0033850975 -0.0027964692 0.0052910433 -329.80362 0 1174100 -329.80362 -329.80362 -0.00047023693 -0.0004876916 -0.00023500577 -0.00068801341 -329.80362 0 1174200 -329.80362 -329.80362 7.6690704e-07 -3.4251726e-07 4.5601296e-07 2.1872254e-06 -329.80362 0 1174239 -329.80362 -329.80362 -1.74115e-08 3.7534762e-09 -1.053777e-08 -4.5450206e-08 -329.80362 0 Loop time of 0.920616 on 1 procs for 1152 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 = -329.798086462 -329.803622458 -329.803622458 Force two-norm initial, final = 1.25624 1.51973e-10 Force max component initial, final = 1.21237 5.64024e-11 Final line search alpha, max atom move = 1 5.64024e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74313 | 0.74313 | 0.74313 | 0.0 | 80.72 Neigh | 0.056154 | 0.056154 | 0.056154 | 0.0 | 6.10 Comm | 0.0275 | 0.0275 | 0.0275 | 0.0 | 2.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.012492 | 0.012492 | 0.012492 | 0.0 | 1.36 Other | | 0.08112 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174239 -329.74728 -329.74728 259.3206 -62.939098 26.694799 814.20608 -329.74728 0 1174300 -329.751 -329.751 6.3809824 -5.1646233 -7.4148015 31.722372 -329.751 0 1174400 -329.75105 -329.75105 -0.31049101 -0.37959577 -1.3820523 0.83017503 -329.75105 0 1174500 -329.75105 -329.75105 -0.50496719 -0.4266 -0.12534297 -0.96295859 -329.75105 0 1174600 -329.75105 -329.75105 -0.13126575 -0.49126318 0.077013157 0.020452779 -329.75105 0 1174700 -329.75105 -329.75105 -0.080902367 0.073206052 -0.15072621 -0.16518695 -329.75105 0 1174800 -329.75105 -329.75105 0.0028853846 0.01092626 0.0076353826 -0.0099054891 -329.75105 0 1174878 -329.75105 -329.75105 -0.0012848009 -0.0059669876 -0.0058245683 0.0079371532 -329.75105 0 Loop time of 0.550646 on 1 procs for 639 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.747281403 -329.751052878 -329.751052878 Force two-norm initial, final = 1.04801 2.69763e-05 Force max component initial, final = 1.0108 9.85255e-06 Final line search alpha, max atom move = 1 9.85255e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44853 | 0.44853 | 0.44853 | 0.0 | 81.45 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 4.09 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 2.78 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.11 Other | | 0.06358 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174878 -329.70616 -329.70616 199.53373 -59.678982 15.37501 642.90517 -329.70616 0 1174900 -329.70838 -329.70838 -44.876209 -48.943567 -28.890126 -56.794934 -329.70838 0 1175000 -329.70851 -329.70851 -1.9095626 -2.3640978 -3.4813752 0.11678526 -329.70851 0 1175100 -329.70851 -329.70851 -0.25413519 -0.33328858 0.028387786 -0.45750476 -329.70851 0 1175200 -329.70851 -329.70851 0.28710218 0.13169314 0.023658812 0.70595458 -329.70851 0 1175300 -329.70851 -329.70851 0.14160952 0.081734467 0.33526708 0.007827009 -329.70851 0 1175400 -329.70851 -329.70851 0.0067628969 0.037366406 0.0092052894 -0.026283005 -329.70851 0 1175500 -329.70851 -329.70851 0.0002470691 -0.00067597324 -6.3336188e-05 0.0014805167 -329.70851 0 1175600 -329.70851 -329.70851 -1.0858659e-06 4.766969e-06 -3.6270907e-07 -7.6618575e-06 -329.70851 0 1175700 -329.70851 -329.70851 2.2406772e-08 3.0751464e-08 2.3600249e-08 1.2868604e-08 -329.70851 0 1175720 -329.70851 -329.70851 -1.7460608e-09 3.9451154e-09 -1.0890469e-09 -8.0942508e-09 -329.70851 0 Loop time of 0.668621 on 1 procs for 842 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 = -329.706161259 -329.708513985 -329.708513985 Force two-norm initial, final = 0.828194 2.04253e-11 Force max component initial, final = 0.798311 1.00499e-11 Final line search alpha, max atom move = 1 1.00499e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56463 | 0.56463 | 0.56463 | 0.0 | 84.45 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 3.00 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 3.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.06272 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1175720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175720 -329.67483 -329.67483 148.14935 -36.541367 6.3698995 474.61952 -329.67483 0 1175800 -329.67613 -329.67613 -3.8500341 6.1404676 -12.375678 -5.3148917 -329.67613 0 1175900 -329.67614 -329.67614 -0.28177533 -0.10946928 -0.35886292 -0.37699379 -329.67614 0 1176000 -329.67614 -329.67614 0.020585416 0.13423676 0.13756378 -0.21004429 -329.67614 0 1176100 -329.67614 -329.67614 0.0084168006 0.0093583981 0.010191425 0.0057005783 -329.67614 0 1176200 -329.67614 -329.67614 -0.007013933 -0.013979314 -0.0070366477 -2.5837199e-05 -329.67614 0 1176239 -329.67614 -329.67614 0.00055992201 0.0015348421 0.0025162729 -0.002371349 -329.67614 0 Loop time of 0.413479 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 = -329.674831316 -329.676140005 -329.676140005 Force two-norm initial, final = 0.610685 6.64101e-06 Force max component initial, final = 0.589445 3.12546e-06 Final line search alpha, max atom move = 1 3.12546e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33871 | 0.33871 | 0.33871 | 0.0 | 81.92 Neigh | 0.022243 | 0.022243 | 0.022243 | 0.0 | 5.38 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 3.18 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.03878 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176239 -329.65391 -329.65391 103.11077 -3.3120258 1.5715496 311.07279 -329.65391 0 1176300 -329.65448 -329.65448 4.7918916 11.649363 -7.1345107 9.8608228 -329.65448 0 1176400 -329.65448 -329.65448 -0.33363738 -0.011503525 -0.20735492 -0.7820537 -329.65448 0 1176500 -329.65448 -329.65448 -0.58948148 -0.93119027 -0.44341041 -0.39384376 -329.65448 0 1176600 -329.65448 -329.65448 0.58486224 0.95783301 0.29963671 0.49711702 -329.65448 0 1176700 -329.65448 -329.65448 -0.014047289 -0.19026501 -0.014730437 0.16285358 -329.65448 0 1176800 -329.65448 -329.65448 -0.01083738 -0.0096888433 0.0024236083 -0.025246906 -329.65448 0 1176900 -329.65448 -329.65448 -0.0089925184 -0.0047646702 -0.0068599565 -0.015352928 -329.65448 0 1177000 -329.65448 -329.65448 0.0011591203 0.0018242189 5.2955264e-05 0.0016001867 -329.65448 0 1177100 -329.65448 -329.65448 -0.00036648978 -0.00029270505 -0.00043639348 -0.00037037083 -329.65448 0 1177200 -329.65448 -329.65448 1.5410572e-05 0.00031551696 -0.00016388657 -0.00010539868 -329.65448 0 1177300 -329.65448 -329.65448 -7.8314599e-07 -9.3753699e-06 9.7815276e-06 -2.7555957e-06 -329.65448 0 1177309 -329.65448 -329.65448 1.0256611e-06 5.028079e-06 4.5522894e-06 -6.5033849e-06 -329.65448 0 Loop time of 0.809739 on 1 procs for 1070 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 = -329.653906204 -329.654484519 -329.654484519 Force two-norm initial, final = 0.399432 1.29986e-08 Force max component initial, final = 0.386382 8.07765e-09 Final line search alpha, max atom move = 1 8.07765e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69867 | 0.69867 | 0.69867 | 0.0 | 86.28 Neigh | 0.013442 | 0.013442 | 0.013442 | 0.0 | 1.66 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 2.85 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.12 Other | | 0.07337 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1177309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177309 -329.64409 -329.64409 52.19241 11.669293 -0.11496371 145.0229 -329.64409 0 1177400 -329.64423 -329.64423 1.2468244 1.4346476 1.8093595 0.49646606 -329.64423 0 1177500 -329.64423 -329.64423 0.04678094 0.025369667 0.11796911 -0.0029959583 -329.64423 0 1177567 -329.64423 -329.64423 -0.04144771 0.0022507113 -0.066017125 -0.060576717 -329.64423 0 Loop time of 0.184813 on 1 procs for 258 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644088934 -329.644227888 -329.644227888 Force two-norm initial, final = 0.187356 0.0001174 Force max component initial, final = 0.18015 8.20125e-05 Final line search alpha, max atom move = 1 8.20125e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15491 | 0.15491 | 0.15491 | 0.0 | 83.82 Neigh | 0.0072763 | 0.0072763 | 0.0072763 | 0.0 | 3.94 Comm | 0.005605 | 0.005605 | 0.005605 | 0.0 | 3.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.12 Other | | 0.01677 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1177567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177567 -329.64572 -329.64572 -9.4148651 -1.6267204 -1.047309 -25.570566 -329.64572 0 1177600 -329.64574 -329.64574 -0.99494102 -0.49897473 -0.3719853 -2.113863 -329.64574 0 1177700 -329.64574 -329.64574 -0.66295046 -0.49241038 -1.4391021 -0.057338951 -329.64574 0 1177800 -329.64574 -329.64574 -0.26332177 -0.29219586 -0.0083563555 -0.48941308 -329.64574 0 1177900 -329.64574 -329.64574 -0.14564987 -0.075412473 -0.3231028 -0.038434326 -329.64574 0 1178000 -329.64574 -329.64574 -0.26022868 -0.1219194 -0.15738443 -0.5013822 -329.64574 0 1178100 -329.64574 -329.64574 0.0095594857 0.073499351 -0.019510435 -0.025310459 -329.64574 0 1178200 -329.64574 -329.64574 -0.033561463 -0.054272262 -0.0093887392 -0.037023387 -329.64574 0 1178230 -329.64574 -329.64574 -0.041880928 -0.015535962 -0.059213761 -0.05089306 -329.64574 0 Loop time of 0.456226 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645724999 -329.645741958 -329.645741958 Force two-norm initial, final = 0.036195 0.000100706 Force max component initial, final = 0.0317657 7.35591e-05 Final line search alpha, max atom move = 1 7.35591e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39618 | 0.39618 | 0.39618 | 0.0 | 86.84 Neigh | 0.0037694 | 0.0037694 | 0.0037694 | 0.0 | 0.83 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04234 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1178230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178230 -329.65873 -329.65873 -68.606093 -10.275997 -1.7627377 -193.77954 -329.65873 0 1178300 -329.65896 -329.65896 2.9690377 2.789793 1.3775213 4.7397986 -329.65896 0 1178400 -329.65896 -329.65896 -0.60828703 -0.15936706 -1.4266925 -0.2388015 -329.65896 0 1178500 -329.65896 -329.65896 -0.44445655 -0.75211368 0.12867113 -0.70992712 -329.65896 0 1178600 -329.65896 -329.65896 -0.20880872 -0.27232157 -0.22622238 -0.12788221 -329.65896 0 1178700 -329.65896 -329.65896 -0.22951972 -0.53982374 0.014485971 -0.16322138 -329.65896 0 1178800 -329.65896 -329.65896 -0.03684165 -0.076965087 -0.037222152 0.0036622885 -329.65896 0 1178900 -329.65896 -329.65896 0.0014396516 -0.011578909 0.018826117 -0.0029282528 -329.65896 0 1179000 -329.65896 -329.65896 -0.00030557652 -0.00039388967 -0.00049253425 -3.0305638e-05 -329.65896 0 1179100 -329.65896 -329.65896 -0.00021654501 -0.00071433143 -0.00017866972 0.00024336612 -329.65896 0 1179200 -329.65896 -329.65896 -7.1845045e-06 -7.9809724e-05 1.2520209e-05 4.5736002e-05 -329.65896 0 1179300 -329.65896 -329.65896 2.6289145e-06 -2.8950772e-06 -1.6968409e-06 1.2478662e-05 -329.65896 0 1179400 -329.65896 -329.65896 1.4483792e-09 9.9111726e-10 -2.6645377e-12 3.3566849e-09 -329.65896 0 Loop time of 1.0597 on 1 procs for 1170 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 = -329.658727569 -329.658959384 -329.658959384 Force two-norm initial, final = 0.249321 7.17668e-12 Force max component initial, final = 0.240725 4.16992e-12 Final line search alpha, max atom move = 1 4.16992e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87857 | 0.87857 | 0.87857 | 0.0 | 82.91 Neigh | 0.016599 | 0.016599 | 0.016599 | 0.0 | 1.57 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 3.62 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.11 Other | | 0.1248 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1179400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179400 -329.68266 -329.68266 -111.4099 10.171682 -2.7881919 -341.6132 -329.68266 0 1179500 -329.68338 -329.68338 6.7599137 4.4649387 6.4742161 9.3405865 -329.68338 0 1179600 -329.68338 -329.68338 0.12770387 0.49559408 0.095042148 -0.20752462 -329.68338 0 1179700 -329.68338 -329.68338 -0.05039353 -0.22779971 -0.22895925 0.30557837 -329.68338 0 1179800 -329.68338 -329.68338 0.0065772483 0.030904348 0.0041400313 -0.015312634 -329.68338 0 1179900 -329.68338 -329.68338 -0.002495842 -0.0022774276 0.00054994741 -0.0057600458 -329.68338 0 1180000 -329.68338 -329.68338 4.8899047e-05 5.4001157e-05 5.7026466e-05 3.5669519e-05 -329.68338 0 1180100 -329.68338 -329.68338 8.4593796e-07 1.8214056e-06 -2.7258074e-06 3.4422157e-06 -329.68338 0 1180200 -329.68338 -329.68338 -6.478293e-08 -1.1322679e-07 -4.3725397e-08 -3.73966e-08 -329.68338 0 1180300 -329.68338 -329.68338 2.1441984e-09 -1.4414478e-08 -7.9561672e-09 2.880324e-08 -329.68338 0 1180304 -329.68338 -329.68338 8.1647458e-09 9.2589045e-09 7.2608459e-09 7.9744871e-09 -329.68338 0 Loop time of 0.673782 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682655189 -329.68338497 -329.68338497 Force two-norm initial, final = 0.438772 1.94269e-11 Force max component initial, final = 0.424347 1.14998e-11 Final line search alpha, max atom move = 1 1.14998e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 84.68 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 2.89 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 2.99 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.13 Other | | 0.06261 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1180304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180304 -329.71686 -329.71686 -147.91754 42.18429 -5.3181424 -480.61878 -329.71686 0 1180400 -329.71831 -329.71831 2.4560367 -3.6066091 14.285762 -3.3110428 -329.71831 0 1180500 -329.71834 -329.71834 1.7794442 0.61862037 0.70930711 4.0104052 -329.71834 0 1180600 -329.71834 -329.71834 0.50746886 0.59274895 0.00050874383 0.92914888 -329.71834 0 1180700 -329.71834 -329.71834 0.12434124 0.43051491 1.2952865 -1.3527777 -329.71834 0 1180800 -329.71834 -329.71834 -0.086132653 -0.14796748 -0.07641112 -0.034019362 -329.71834 0 1180900 -329.71834 -329.71834 0.0041702021 0.0038204485 0.0021763108 0.0065138468 -329.71834 0 1180912 -329.71834 -329.71834 -0.00031399105 -0.0013107959 -0.00010215236 0.00047097506 -329.71834 0 Loop time of 0.567673 on 1 procs for 608 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.716863055 -329.718344246 -329.718344246 Force two-norm initial, final = 0.619174 1.9404e-06 Force max component initial, final = 0.596956 1.62775e-06 Final line search alpha, max atom move = 1 1.62775e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 74.92 Neigh | 0.06581 | 0.06581 | 0.06581 | 0.0 | 11.59 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.05992 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180912 -329.76098 -329.76098 -192.80126 56.650972 -13.175457 -621.87931 -329.76098 0 1181000 -329.76349 -329.76349 -14.649877 -10.108341 -3.4769892 -30.364301 -329.76349 0 1181100 -329.7635 -329.7635 0.7413207 2.0891917 -0.39690219 0.53167259 -329.7635 0 1181200 -329.7635 -329.7635 0.6463167 0.018814875 0.99296108 0.92717414 -329.7635 0 1181300 -329.7635 -329.7635 0.09153195 -0.17180941 0.18853244 0.25787281 -329.7635 0 1181400 -329.7635 -329.7635 0.0034711909 -0.047964534 0.060649467 -0.0022713601 -329.7635 0 1181500 -329.7635 -329.7635 -0.0087477055 0.021835615 -0.02330688 -0.024771852 -329.7635 0 1181600 -329.7635 -329.7635 -0.013763309 -0.014819761 -0.012008545 -0.01446162 -329.7635 0 1181689 -329.7635 -329.7635 -2.2281008e-06 -1.817221e-05 1.5212097e-05 -3.72419e-06 -329.7635 0 Loop time of 0.865781 on 1 procs for 777 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 = -329.760978974 -329.763503024 -329.763503024 Force two-norm initial, final = 0.80116 3.14266e-08 Force max component initial, final = 0.772302 2.25615e-08 Final line search alpha, max atom move = 1 2.25615e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73125 | 0.73125 | 0.73125 | 0.0 | 84.46 Neigh | 0.027157 | 0.027157 | 0.027157 | 0.0 | 3.14 Comm | 0.018176 | 0.018176 | 0.018176 | 0.0 | 2.10 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.08 Other | | 0.08837 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181689 -329.8152 -329.8152 -248.6614 47.134795 -26.595294 -766.52371 -329.8152 0 1181700 -329.81862 -329.81862 -133.47369 -238.1984 11.019824 -173.24249 -329.81862 0 1181800 -329.8191 -329.8191 11.398887 10.314579 14.223826 9.6582561 -329.8191 0 1181900 -329.81911 -329.81911 0.39273978 0.19847684 1.4229668 -0.44322434 -329.81911 0 1182000 -329.81911 -329.81911 0.53527404 1.1558421 -0.11507559 0.56505558 -329.81911 0 1182100 -329.81911 -329.81911 -0.49235658 -0.96132448 -0.77275907 0.25701381 -329.81911 0 1182200 -329.81911 -329.81911 -0.18265298 -0.19217036 -0.17633341 -0.17945516 -329.81911 0 1182300 -329.81911 -329.81911 -0.053613093 -0.062172411 -0.13159452 0.032927656 -329.81911 0 1182400 -329.81911 -329.81911 -0.008813421 0.0096533193 -0.073520293 0.037426711 -329.81911 0 1182500 -329.81911 -329.81911 -0.0031252289 -0.0032340966 -0.0014034785 -0.0047381116 -329.81911 0 1182600 -329.81911 -329.81911 6.4026814e-05 -0.0041499571 0.0003991522 0.0039428853 -329.81911 0 1182601 -329.81911 -329.81911 -0.002298147 -0.0031223375 -0.0004151488 -0.0033569547 -329.81911 0 Loop time of 0.690322 on 1 procs for 912 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815196098 -329.819108729 -329.819108729 Force two-norm initial, final = 0.985287 5.79165e-06 Force max component initial, final = 0.951766 4.16868e-06 Final line search alpha, max atom move = 1 4.16868e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57151 | 0.57151 | 0.57151 | 0.0 | 82.79 Neigh | 0.034287 | 0.034287 | 0.034287 | 0.0 | 4.97 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 3.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.20 Other | | 0.06179 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182601 -329.88013 -329.88013 -303.96254 28.47979 -38.793892 -901.57353 -329.88013 0 1182700 -329.88569 -329.88569 -6.6713175 -1.5260611 -15.579844 -2.9080473 -329.88569 0 1182800 -329.88572 -329.88572 1.4072289 2.9482398 -2.3044525 3.5778992 -329.88572 0 1182900 -329.88573 -329.88573 -0.55754084 -0.68306066 0.11496642 -1.1045283 -329.88573 0 1183000 -329.88573 -329.88573 0.0010661327 0.0090999695 -0.00073852066 -0.0051630508 -329.88573 0 1183100 -329.88573 -329.88573 0.00062516596 0.00062288167 0.0005333459 0.00071927032 -329.88573 0 1183200 -329.88573 -329.88573 2.3901447e-05 -5.4041411e-05 9.960853e-05 2.6137222e-05 -329.88573 0 1183300 -329.88573 -329.88573 6.274863e-07 7.7031884e-08 -9.1307809e-07 2.7185051e-06 -329.88573 0 1183302 -329.88573 -329.88573 6.866309e-06 7.6980341e-06 7.2037735e-06 5.6971195e-06 -329.88573 0 Loop time of 0.614796 on 1 procs for 701 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 = -329.880131831 -329.885727275 -329.885727275 Force two-norm initial, final = 1.15763 1.48948e-08 Force max component initial, final = 1.11919 9.55204e-09 Final line search alpha, max atom move = 1 9.55204e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50415 | 0.50415 | 0.50415 | 0.0 | 82.00 Neigh | 0.046426 | 0.046426 | 0.046426 | 0.0 | 7.55 Comm | 0.017371 | 0.017371 | 0.017371 | 0.0 | 2.83 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.04612 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183302 -329.95599 -329.95599 -347.43545 15.00614 -46.330487 -1010.982 -329.95599 0 1183400 -329.96319 -329.96319 11.246936 -32.479598 24.368553 41.851852 -329.96319 0 1183500 -329.96325 -329.96325 2.0173845 6.1156887 1.3653802 -1.4289154 -329.96325 0 1183600 -329.96325 -329.96325 0.065762611 0.037521263 0.14527448 0.01449209 -329.96325 0 1183700 -329.96325 -329.96325 -0.61747706 0.41149392 -1.1103412 -1.1535839 -329.96325 0 1183800 -329.96325 -329.96325 -0.025118509 -0.030102834 -0.055734239 0.010481546 -329.96325 0 1183900 -329.96325 -329.96325 -0.032343499 -0.038164976 -0.053050066 -0.005815456 -329.96325 0 1184000 -329.96325 -329.96325 -0.024589677 -0.042467509 -0.033671523 0.0023699999 -329.96325 0 1184100 -329.96325 -329.96325 -0.00058610054 -0.0015160043 6.0549176e-05 -0.00030284652 -329.96325 0 1184200 -329.96325 -329.96325 5.831172e-08 3.521965e-07 1.6737493e-06 -1.8510107e-06 -329.96325 0 1184211 -329.96325 -329.96325 1.1094871e-06 -3.5379001e-07 6.4720322e-07 3.0350482e-06 -329.96325 0 Loop time of 0.752704 on 1 procs for 909 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 = -329.955990774 -329.963252034 -329.963252034 Force two-norm initial, final = 1.29833 2.11517e-08 Force max component initial, final = 1.25464 4.87458e-09 Final line search alpha, max atom move = 1 4.87458e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62493 | 0.62493 | 0.62493 | 0.0 | 83.02 Neigh | 0.037741 | 0.037741 | 0.037741 | 0.0 | 5.01 Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 2.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.11 Other | | 0.06649 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184211 -330.0411 -330.0411 -372.02503 8.8905671 -47.274483 -1077.6912 -330.0411 0 1184300 -330.04965 -330.04965 9.7844407 20.775456 -7.1436674 15.721534 -330.04965 0 1184400 -330.04972 -330.04972 -10.368546 -17.27979 -8.0006154 -5.8252331 -330.04972 0 1184500 -330.04972 -330.04972 0.50068477 -0.062046381 0.31388103 1.2502197 -330.04972 0 1184600 -330.04972 -330.04972 -1.26688 -0.30316868 -1.7685859 -1.7288853 -330.04972 0 1184700 -330.04972 -330.04972 -0.10819098 -0.17410518 -0.017634813 -0.13283296 -330.04972 0 1184800 -330.04972 -330.04972 0.010950316 0.062950001 -0.058215647 0.028116594 -330.04972 0 1184900 -330.04972 -330.04972 -0.012861317 -0.035257859 0.0053979551 -0.0087240465 -330.04972 0 1185000 -330.04972 -330.04972 -8.5186247e-05 -0.0028375504 -0.003533303 0.0061152946 -330.04972 0 1185063 -330.04972 -330.04972 3.8647221e-05 0.00010150232 0.00031492105 -0.0003004817 -330.04972 0 Loop time of 0.691145 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041102579 -330.049719892 -330.049719892 Force two-norm initial, final = 1.38525 6.00395e-07 Force max component initial, final = 1.337 3.90572e-07 Final line search alpha, max atom move = 1 3.90572e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5588 | 0.5588 | 0.5588 | 0.0 | 80.85 Neigh | 0.046973 | 0.046973 | 0.046973 | 0.0 | 6.80 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 3.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.11 Other | | 0.06207 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185063 -330.13168 -330.13168 -379.63504 -3.4677677 -39.684907 -1095.7524 -330.13168 0 1185100 -330.14038 -330.14038 -35.529551 -92.023732 -16.912033 2.3471106 -330.14038 0 1185200 -330.14107 -330.14107 -1.5489818 2.1073369 -4.132452 -2.6218304 -330.14107 0 1185300 -330.14107 -330.14107 -1.5503124 -2.5002197 -2.8211967 0.67047932 -330.14107 0 1185400 -330.14107 -330.14107 -0.68751089 0.096410587 -1.8759133 -0.28302993 -330.14107 0 1185500 -330.14107 -330.14107 -0.096641347 -0.13818564 -0.18009843 0.028360031 -330.14107 0 1185600 -330.14107 -330.14107 -0.15428076 -0.19972437 -0.27935298 0.016235081 -330.14107 0 1185700 -330.14107 -330.14107 -0.034676747 -0.051783299 -0.057664511 0.0054175688 -330.14107 0 1185742 -330.14107 -330.14107 -0.020170561 -0.022337642 0.016038293 -0.054212333 -330.14107 0 Loop time of 0.955477 on 1 procs for 679 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 = -330.131678459 -330.141072753 -330.141072753 Force two-norm initial, final = 1.41048 8.0813e-05 Force max component initial, final = 1.35894 6.7249e-05 Final line search alpha, max atom move = 1 6.7249e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76924 | 0.76924 | 0.76924 | 0.0 | 80.51 Neigh | 0.040092 | 0.040092 | 0.040092 | 0.0 | 4.20 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 1.98 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.1263 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 97 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 : 1185742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185742 -330.22222 -330.22222 -375.92148 -37.481414 -28.960235 -1061.3228 -330.22222 0 1185800 -330.23159 -330.23159 -51.995073 10.043288 -78.963679 -87.064828 -330.23159 0 1185900 -330.23177 -330.23177 0.42413491 5.7031398 2.1330886 -6.5638238 -330.23177 0 1186000 -330.23177 -330.23177 -1.4018147 -2.3971498 -1.7774601 -0.030834207 -330.23177 0 1186100 -330.23177 -330.23177 -0.61444636 -1.0464391 0.31506521 -1.1119652 -330.23177 0 1186200 -330.23177 -330.23177 -0.20920832 -0.16808539 -0.60309285 0.1435533 -330.23177 0 1186300 -330.23177 -330.23177 -0.043198008 -0.091533296 0.022381113 -0.06044184 -330.23177 0 1186400 -330.23177 -330.23177 -0.04737964 -0.052240774 -0.0024466694 -0.087451476 -330.23177 0 1186500 -330.23177 -330.23177 0.00057258816 0.0001271472 0.002388007 -0.00079738976 -330.23177 0 1186600 -330.23177 -330.23177 0.00048809253 0.00072985223 0.00071822065 1.6204719e-05 -330.23177 0 1186700 -330.23177 -330.23177 3.8000427e-06 -1.762045e-05 -1.8476804e-05 4.7497382e-05 -330.23177 0 1186800 -330.23177 -330.23177 4.2980404e-05 4.4681448e-05 4.1691227e-05 4.2568538e-05 -330.23177 0 1186900 -330.23177 -330.23177 -5.7177078e-08 -9.2513151e-08 -1.7003575e-08 -6.2014507e-08 -330.23177 0 1186983 -330.23177 -330.23177 -3.9424691e-09 -1.5271987e-08 1.1062265e-08 -7.6176848e-09 -330.23177 0 Loop time of 1.5986 on 1 procs for 1241 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 = -330.222215286 -330.231769044 -330.231769044 Force two-norm initial, final = 1.36907 2.53498e-11 Force max component initial, final = 1.31582 1.89235e-11 Final line search alpha, max atom move = 1 1.89235e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 78.32 Neigh | 0.065927 | 0.065927 | 0.065927 | 0.0 | 4.12 Comm | 0.053152 | 0.053152 | 0.053152 | 0.0 | 3.32 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.07 Other | | 0.2261 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186983 -330.30642 -330.30642 -354.3909 -84.31448 -10.786528 -968.0717 -330.30642 0 1187000 -330.31408 -330.31408 -65.140263 6.1980816 -207.48398 5.8651136 -330.31408 0 1187100 -330.31502 -330.31502 -1.8536833 -0.88089665 -2.0797396 -2.6004135 -330.31502 0 1187200 -330.31503 -330.31503 0.20154616 2.2793485 0.30207311 -1.9767831 -330.31503 0 1187300 -330.31503 -330.31503 0.5389421 1.5505449 1.0247513 -0.9584699 -330.31503 0 1187400 -330.31503 -330.31503 0.19189101 0.053171651 0.51054864 0.011952725 -330.31503 0 1187500 -330.31503 -330.31503 0.10835881 0.22141271 0.13679569 -0.033131981 -330.31503 0 1187600 -330.31503 -330.31503 0.036880282 0.032799211 0.061205368 0.016636266 -330.31503 0 1187700 -330.31503 -330.31503 0.00036337616 -0.00014879457 0.0012125047 2.6418305e-05 -330.31503 0 1187800 -330.31503 -330.31503 0.00013339552 8.7021913e-05 0.0001231813 0.00018998334 -330.31503 0 1187900 -330.31503 -330.31503 2.7679148e-07 -4.1260926e-07 -6.8955318e-07 1.9325369e-06 -330.31503 0 1187988 -330.31503 -330.31503 7.9001587e-09 3.9275881e-10 4.5193766e-09 1.8788341e-08 -330.31503 0 Loop time of 1.01554 on 1 procs for 1005 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306416366 -330.315028579 -330.315028579 Force two-norm initial, final = 1.25406 3.0252e-11 Force max component initial, final = 1.19983 2.3292e-11 Final line search alpha, max atom move = 1 2.3292e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84435 | 0.84435 | 0.84435 | 0.0 | 83.14 Neigh | 0.060208 | 0.060208 | 0.060208 | 0.0 | 5.93 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.37 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.09 Other | | 0.08579 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187988 -330.37655 -330.37655 -295.10481 -121.90261 22.137684 -785.54949 -330.37655 0 1188000 -330.38206 -330.38206 97.704748 213.64887 -10.585392 90.050763 -330.38206 0 1188100 -330.38292 -330.38292 -2.655249 -0.87007914 -5.2852168 -1.8104511 -330.38292 0 1188200 -330.38293 -330.38293 0.26611016 0.059623532 -0.13216568 0.87087264 -330.38293 0 1188300 -330.38293 -330.38293 0.7609489 0.40520572 1.1095023 0.76813872 -330.38293 0 1188400 -330.38293 -330.38293 0.0086607082 0.0058238662 0.027780769 -0.0076225104 -330.38293 0 1188500 -330.38293 -330.38293 -0.0052657419 -0.0077277694 -0.010796636 0.0027271798 -330.38293 0 1188600 -330.38293 -330.38293 0.00033241565 0.00059495068 0.0019160185 -0.0015137222 -330.38293 0 1188700 -330.38293 -330.38293 9.6896205e-07 1.5046207e-06 3.5786339e-07 1.0444021e-06 -330.38293 0 1188800 -330.38293 -330.38293 1.1768958e-08 -8.6649707e-08 9.3044181e-08 2.8912399e-08 -330.38293 0 1188874 -330.38293 -330.38293 1.4330562e-08 6.8936388e-09 1.8652284e-09 3.423282e-08 -330.38293 0 Loop time of 0.761569 on 1 procs for 886 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 = -330.376554169 -330.382931574 -330.382931574 Force two-norm initial, final = 1.02716 4.37672e-11 Force max component initial, final = 0.973323 4.24254e-11 Final line search alpha, max atom move = 1 4.24254e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63106 | 0.63106 | 0.63106 | 0.0 | 82.86 Neigh | 0.044835 | 0.044835 | 0.044835 | 0.0 | 5.89 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.11 Other | | 0.06341 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1188874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188874 -330.42488 -330.42488 -185.61434 -133.0249 66.64271 -490.46083 -330.42488 0 1188900 -330.42756 -330.42756 12.044829 -34.315915 21.30472 49.145684 -330.42756 0 1189000 -330.42781 -330.42781 -0.68355656 -0.28299505 -0.76874636 -0.99892827 -330.42781 0 1189100 -330.42782 -330.42782 2.1377517 5.7644367 -1.357165 2.0059835 -330.42782 0 1189200 -330.42782 -330.42782 -0.23412405 0.005918069 -0.09034601 -0.6179442 -330.42782 0 1189289 -330.42782 -330.42782 -0.031295868 -0.094828856 0.0034530515 -0.0025117999 -330.42782 0 Loop time of 0.364691 on 1 procs for 415 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 = -330.424878807 -330.427824862 -330.427824862 Force two-norm initial, final = 0.662029 0.000134242 Force max component initial, final = 0.607544 0.000117444 Final line search alpha, max atom move = 1 0.000117444 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28812 | 0.28812 | 0.28812 | 0.0 | 79.00 Neigh | 0.034582 | 0.034582 | 0.034582 | 0.0 | 9.48 Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 3.15 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.10 Other | | 0.03 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189289 -330.44631 -330.44631 -40.130988 -119.95869 118.27601 -118.71029 -330.44631 0 1189300 -330.4466 -330.4466 -38.456747 -42.685585 -0.32853226 -72.356124 -330.4466 0 1189400 -330.44666 -330.44666 -0.57431936 -1.9232394 -0.94674279 1.1470241 -330.44666 0 1189500 -330.44666 -330.44666 -0.74104806 0.26859768 -0.37499522 -2.1167466 -330.44666 0 1189600 -330.44666 -330.44666 -0.63980342 -1.4735893 -0.06546164 -0.38035929 -330.44666 0 1189700 -330.44666 -330.44666 -0.18487981 0.20654676 -1.3375753 0.57638915 -330.44666 0 1189800 -330.44666 -330.44666 -0.25096134 0.13536742 -0.24713101 -0.64112043 -330.44666 0 1189900 -330.44666 -330.44666 -0.065965343 0.11628283 -0.22919362 -0.084985239 -330.44666 0 1190000 -330.44666 -330.44666 -0.06390672 -0.1831898 -0.12936926 0.12083889 -330.44666 0 1190100 -330.44666 -330.44666 -0.0020049121 -0.00150266 -0.0067074053 0.002195329 -330.44666 0 1190200 -330.44666 -330.44666 -1.9176112e-05 1.9444188e-05 -0.00036540311 0.00028843058 -330.44666 0 1190300 -330.44666 -330.44666 1.4356785e-08 -2.3368284e-06 1.5726132e-06 8.0728552e-07 -330.44666 0 1190400 -330.44666 -330.44666 -6.4887974e-08 -9.8771874e-09 -1.0546092e-07 -7.932582e-08 -330.44666 0 1190489 -330.44666 -330.44666 -1.7548986e-09 -1.2801111e-09 -3.2676921e-09 -7.1689262e-10 -330.44666 0 Loop time of 0.877931 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446310175 -330.446663015 -330.446663015 Force two-norm initial, final = 0.262917 5.98396e-12 Force max component initial, final = 0.148568 4.04612e-12 Final line search alpha, max atom move = 1 4.04612e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75434 | 0.75434 | 0.75434 | 0.0 | 85.92 Neigh | 0.014935 | 0.014935 | 0.014935 | 0.0 | 1.70 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.93 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.03 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.13 Other | | 0.08156 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190489 -330.44005 -330.44005 108.92403 -118.35371 181.75156 263.37423 -330.44005 0 1190500 -330.44065 -330.44065 60.18661 80.014078 37.216377 63.329374 -330.44065 0 1190600 -330.44074 -330.44074 1.8642231 0.25611819 3.5125887 1.8239624 -330.44074 0 1190700 -330.44075 -330.44075 0.34631927 1.4041531 -0.69205961 0.32686437 -330.44075 0 1190800 -330.44075 -330.44075 0.11620715 -0.35582932 0.14238278 0.562068 -330.44075 0 1190900 -330.44075 -330.44075 0.0031777859 -0.58009192 0.24966583 0.33995945 -330.44075 0 1191000 -330.44075 -330.44075 -0.026063099 -0.00071749376 -0.09169392 0.014222117 -330.44075 0 1191100 -330.44075 -330.44075 -5.2180109e-05 -8.3753501e-05 -7.3689986e-05 9.0315953e-07 -330.44075 0 1191200 -330.44075 -330.44075 -4.5030073e-06 -6.0791802e-06 1.2242364e-06 -8.6540781e-06 -330.44075 0 1191300 -330.44075 -330.44075 8.67589e-09 1.0898095e-08 7.0276749e-09 8.1019003e-09 -330.44075 0 1191394 -330.44075 -330.44075 -1.7797498e-10 -1.0626367e-09 -9.5452846e-10 1.4832403e-09 -330.44075 0 Loop time of 0.706872 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440054219 -330.44074679 -330.44074679 Force two-norm initial, final = 0.434407 5.50327e-12 Force max component initial, final = 0.326174 1.83678e-12 Final line search alpha, max atom move = 1 1.83678e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60754 | 0.60754 | 0.60754 | 0.0 | 85.95 Neigh | 0.0093756 | 0.0093756 | 0.0093756 | 0.0 | 1.33 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 2.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.12 Other | | 0.06791 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1191394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191394 -330.41187 -330.41187 194.83951 -139.63738 216.28914 507.86676 -330.41187 0 1191400 -330.41341 -330.41341 20.809687 135.78693 -27.848231 -45.509637 -330.41341 0 1191500 -330.41403 -330.41403 -1.0490401 7.592944 -4.127438 -6.6126262 -330.41403 0 1191600 -330.41403 -330.41403 0.67791943 1.7546348 1.8884675 -1.609344 -330.41403 0 1191700 -330.41403 -330.41403 -0.057120089 -0.2801613 -0.23368798 0.34248902 -330.41403 0 1191800 -330.41403 -330.41403 0.027222991 0.0079214919 0.044530861 0.029216621 -330.41403 0 1191900 -330.41403 -330.41403 0.0017722765 0.001609852 -0.0030394038 0.0067463814 -330.41403 0 1192000 -330.41403 -330.41403 0.001226456 0.0044696723 -0.0010958122 0.00030550784 -330.41403 0 1192100 -330.41403 -330.41403 0.00030877705 0.00030678076 0.0003008786 0.00031867179 -330.41403 0 1192179 -330.41403 -330.41403 2.5559926e-08 4.227716e-08 2.0721607e-09 3.2330457e-08 -330.41403 0 Loop time of 1.16648 on 1 procs for 785 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 = -330.411868596 -330.414026899 -330.414026899 Force two-norm initial, final = 0.729785 1.09546e-10 Force max component initial, final = 0.629013 5.23851e-11 Final line search alpha, max atom move = 1 5.23851e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97167 | 0.97167 | 0.97167 | 0.0 | 83.30 Neigh | 0.021971 | 0.021971 | 0.021971 | 0.0 | 1.88 Comm | 0.04345 | 0.04345 | 0.04345 | 0.0 | 3.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.07 Other | | 0.1284 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1192179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192179 -330.37027 -330.37027 228.32873 -158.41854 220.6034 622.80132 -330.37027 0 1192200 -330.37307 -330.37307 33.533459 -5.820595 57.28806 49.132914 -330.37307 0 1192300 -330.3733 -330.3733 -1.4144124 -3.6154253 0.10169517 -0.72950692 -330.3733 0 1192400 -330.3733 -330.3733 0.01181413 -0.31785064 0.7079782 -0.35468518 -330.3733 0 1192500 -330.3733 -330.3733 -0.0018242746 -0.002880231 -0.0041096004 0.0015170077 -330.3733 0 1192600 -330.3733 -330.3733 2.9197348e-05 5.2840617e-05 4.4268742e-05 -9.5173147e-06 -330.3733 0 1192700 -330.3733 -330.3733 1.1110726e-05 3.2520562e-05 3.7173239e-05 -3.6361624e-05 -330.3733 0 1192736 -330.3733 -330.3733 1.1235359e-06 6.1885998e-06 5.5315637e-06 -8.3495559e-06 -330.3733 0 Loop time of 0.513395 on 1 procs for 557 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 = -330.37027357 -330.373298831 -330.373298831 Force two-norm initial, final = 0.872401 1.46394e-08 Force max component initial, final = 0.771466 1.03409e-08 Final line search alpha, max atom move = 1 1.03409e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41891 | 0.41891 | 0.41891 | 0.0 | 81.60 Neigh | 0.035187 | 0.035187 | 0.035187 | 0.0 | 6.85 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 2.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.11 Other | | 0.04403 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1192736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192736 -330.32221 -330.32221 231.85761 -161.84645 207.63805 649.78125 -330.32221 0 1192800 -330.32534 -330.32534 8.4361781 -1.810682 39.537842 -12.418625 -330.32534 0 1192900 -330.3254 -330.3254 -0.64162276 -1.4053385 0.74735784 -1.2668877 -330.3254 0 1193000 -330.3254 -330.3254 -0.02426449 -0.03260913 -0.031393953 -0.0087903858 -330.3254 0 1193100 -330.3254 -330.3254 -0.0042441687 -0.0039048559 -0.0046231729 -0.0042044774 -330.3254 0 1193200 -330.3254 -330.3254 -1.9026681e-05 -2.6154307e-05 -8.0657158e-06 -2.2860019e-05 -330.3254 0 1193300 -330.3254 -330.3254 -7.4890569e-08 -2.4927623e-08 3.3942529e-09 -2.0313834e-07 -330.3254 0 1193342 -330.3254 -330.3254 -5.0836788e-09 -9.2678244e-09 4.6355831e-08 -5.2339043e-08 -330.3254 0 Loop time of 0.718451 on 1 procs for 606 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 = -330.322212769 -330.325400365 -330.325400365 Force two-norm initial, final = 0.900562 2.48101e-10 Force max component initial, final = 0.805 6.4831e-11 Final line search alpha, max atom move = 1 6.4831e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6108 | 0.6108 | 0.6108 | 0.0 | 85.02 Neigh | 0.023006 | 0.023006 | 0.023006 | 0.0 | 3.20 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 2.28 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.11 Other | | 0.06735 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193342 -330.27328 -330.27328 218.20677 -146.66877 182.74664 618.54244 -330.27328 0 1193400 -330.27607 -330.27607 -1.7840791 -6.7159903 -4.0088603 5.3726135 -330.27607 0 1193500 -330.27613 -330.27613 -0.80625809 -1.0550024 -0.46502486 -0.89874699 -330.27613 0 1193600 -330.27613 -330.27613 -0.72700076 0.018818784 -2.0164691 -0.18335199 -330.27613 0 1193700 -330.27613 -330.27613 -0.048709476 -0.45944849 0.24945272 0.063867341 -330.27613 0 1193800 -330.27613 -330.27613 -0.0030334778 -0.0096525737 0.0027538031 -0.0022016629 -330.27613 0 1193900 -330.27613 -330.27613 -0.0060530482 -0.0017184601 -0.020140852 0.0037001673 -330.27613 0 1194000 -330.27613 -330.27613 -0.0053948358 -0.015557934 0.00088330702 -0.0015098805 -330.27613 0 1194100 -330.27613 -330.27613 -0.00015586186 -0.00014084399 -0.00017056391 -0.00015617768 -330.27613 0 1194200 -330.27613 -330.27613 -1.7577746e-07 -2.3614148e-07 -1.2427963e-07 -1.6691126e-07 -330.27613 0 1194209 -330.27613 -330.27613 3.0108034e-09 2.1963163e-10 1.1915118e-08 -3.1023394e-09 -330.27613 0 Loop time of 0.823747 on 1 procs for 867 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.273283465 -330.276128765 -330.276128765 Force two-norm initial, final = 0.849977 2.00488e-11 Force max component initial, final = 0.766413 1.47644e-11 Final line search alpha, max atom move = 1 1.47644e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71027 | 0.71027 | 0.71027 | 0.0 | 86.22 Neigh | 0.027944 | 0.027944 | 0.027944 | 0.0 | 3.39 Comm | 0.020826 | 0.020826 | 0.020826 | 0.0 | 2.53 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.06373 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1194209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194209 -330.22796 -330.22796 197.17346 -108.05663 154.27983 545.29718 -330.22796 0 1194300 -330.2301 -330.2301 -2.7380049 -0.97384926 -2.3263817 -4.9137837 -330.2301 0 1194400 -330.23012 -330.23012 -0.21602285 -0.25952396 -0.27932747 -0.10921711 -330.23012 0 1194500 -330.23013 -330.23013 -0.085651221 -0.014823142 -0.13266148 -0.10946904 -330.23013 0 1194600 -330.23013 -330.23013 0.0027903527 0.0033062359 0.010260267 -0.005195445 -330.23013 0 1194700 -330.23013 -330.23013 5.567662e-05 0.00026858914 0.0001968997 -0.00029845898 -330.23013 0 1194800 -330.23013 -330.23013 1.8508973e-05 1.7811505e-05 1.3609786e-05 2.4105629e-05 -330.23013 0 1194900 -330.23013 -330.23013 2.4711011e-07 8.3870378e-07 5.6754761e-07 -6.6492106e-07 -330.23013 0 1194974 -330.23013 -330.23013 1.000431e-09 4.8318995e-09 6.7611226e-10 -2.5067187e-09 -330.23013 0 Loop time of 1.07381 on 1 procs for 765 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 = -330.227956591 -330.230125033 -330.230125033 Force two-norm initial, final = 0.741722 1.97314e-11 Force max component initial, final = 0.675759 5.98976e-12 Final line search alpha, max atom move = 1 5.98976e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8062 | 0.8062 | 0.8062 | 0.0 | 75.08 Neigh | 0.038541 | 0.038541 | 0.038541 | 0.0 | 3.59 Comm | 0.054561 | 0.054561 | 0.054561 | 0.0 | 5.08 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.07 Other | | 0.1737 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1194974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194974 -330.18951 -330.18951 172.36007 -56.257268 124.18185 449.15564 -330.18951 0 1195000 -330.19089 -330.19089 -0.83615467 1.7586031 4.2014204 -8.4684875 -330.19089 0 1195100 -330.19096 -330.19096 2.6383022 -1.1944789 0.55214106 8.5572443 -330.19096 0 1195200 -330.19096 -330.19096 0.18177436 0.51260119 -0.084060162 0.11678204 -330.19096 0 1195300 -330.19096 -330.19096 0.0054167803 0.0048856849 0.025319084 -0.013954428 -330.19096 0 1195400 -330.19096 -330.19096 -0.0030998156 -0.00308127 -0.0043576992 -0.0018604776 -330.19096 0 1195500 -330.19096 -330.19096 -2.784825e-05 -0.00044471016 -4.5862373e-05 0.00040702778 -330.19096 0 1195600 -330.19096 -330.19096 -1.3583925e-06 -1.7993991e-06 7.0786413e-07 -2.9836426e-06 -330.19096 0 1195700 -330.19096 -330.19096 5.1244989e-07 6.54622e-07 6.9482758e-07 1.879001e-07 -330.19096 0 1195800 -330.19096 -330.19096 4.8559775e-09 7.0706977e-09 1.1199247e-08 -3.7020119e-09 -330.19096 0 1195812 -330.19096 -330.19096 -5.6975646e-09 -5.9916289e-09 -6.7105328e-09 -4.3905321e-09 -330.19096 0 Loop time of 0.665313 on 1 procs for 838 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 = -330.189509396 -330.190961685 -330.190961685 Force two-norm initial, final = 0.603889 1.38693e-11 Force max component initial, final = 0.556689 8.31791e-12 Final line search alpha, max atom move = 1 8.31791e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54436 | 0.54436 | 0.54436 | 0.0 | 81.82 Neigh | 0.021792 | 0.021792 | 0.021792 | 0.0 | 3.28 Comm | 0.042795 | 0.042795 | 0.042795 | 0.0 | 6.43 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.05551 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195812 -330.16034 -330.16034 133.83022 -14.245433 87.057056 328.67904 -330.16034 0 1195900 -330.16113 -330.16113 -0.61292711 -2.9370822 2.4926106 -1.3943097 -330.16113 0 1196000 -330.16113 -330.16113 -0.20111004 -0.33487586 -0.35812928 0.089675013 -330.16113 0 1196100 -330.16113 -330.16113 -0.0047430759 0.0025095065 0.0021355101 -0.018874244 -330.16113 0 1196200 -330.16113 -330.16113 -1.5080967e-05 0.00030775829 0.00010634191 -0.0004593431 -330.16113 0 1196300 -330.16113 -330.16113 0.00044979247 0.00046579618 0.00050278305 0.00038079818 -330.16113 0 1196400 -330.16113 -330.16113 -1.0983129e-07 -8.1127844e-07 -3.3414601e-07 8.1593058e-07 -330.16113 0 1196410 -330.16113 -330.16113 -1.0309564e-07 3.8193799e-08 -1.0270317e-07 -2.4477756e-07 -330.16113 0 Loop time of 0.433369 on 1 procs for 598 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 = -330.160336517 -330.1611333 -330.1611333 Force two-norm initial, final = 0.438334 3.61095e-10 Force max component initial, final = 0.40742 3.03409e-10 Final line search alpha, max atom move = 1 3.03409e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36888 | 0.36888 | 0.36888 | 0.0 | 85.12 Neigh | 0.010577 | 0.010577 | 0.010577 | 0.0 | 2.44 Comm | 0.013062 | 0.013062 | 0.013062 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.04024 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1196410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196410 -330.14184 -330.14184 83.888465 8.3868887 48.893014 194.38549 -330.14184 0 1196500 -330.14213 -330.14213 -0.55268826 -0.31057555 -0.54602974 -0.80145949 -330.14213 0 1196600 -330.14213 -330.14213 0.19076617 0.45013434 -0.057692571 0.17985674 -330.14213 0 1196700 -330.14213 -330.14213 -0.069748001 -0.11885866 -0.11121688 0.020831532 -330.14213 0 1196800 -330.14213 -330.14213 0.0022783651 0.00320476 0.0025836938 0.0010466416 -330.14213 0 1196900 -330.14213 -330.14213 0.00024715889 0.00029507218 -2.5455028e-05 0.00047185953 -330.14213 0 1197000 -330.14213 -330.14213 2.4730574e-05 1.8460826e-05 3.4960991e-09 5.57274e-05 -330.14213 0 1197027 -330.14213 -330.14213 -0.00077191894 -0.001677156 -4.5472791e-05 -0.00059312806 -330.14213 0 Loop time of 0.576562 on 1 procs for 617 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 = -330.141839304 -330.142129674 -330.142129674 Force two-norm initial, final = 0.258788 2.21736e-06 Force max component initial, final = 0.24098 2.07932e-06 Final line search alpha, max atom move = 1 2.07932e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47795 | 0.47795 | 0.47795 | 0.0 | 82.90 Neigh | 0.011065 | 0.011065 | 0.011065 | 0.0 | 1.92 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 3.71 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.06555 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1197027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197027 -330.13466 -330.13466 21.319654 2.6655457 10.421521 50.871896 -330.13466 0 1197100 -330.13469 -330.13469 -0.18505435 0.3329634 -0.39762368 -0.49050278 -330.13469 0 1197200 -330.13469 -330.13469 0.60844171 0.62443797 0.3975541 0.80333307 -330.13469 0 1197300 -330.13469 -330.13469 0.051290799 0.021007587 0.16444102 -0.03157621 -330.13469 0 1197400 -330.13469 -330.13469 -0.0031318267 -0.009650859 0.011091075 -0.010835696 -330.13469 0 1197500 -330.13469 -330.13469 -4.9489961e-05 0.00036471568 0.00036226874 -0.00087545431 -330.13469 0 1197600 -330.13469 -330.13469 -1.8328932e-05 -2.3098193e-05 -1.526745e-05 -1.6621153e-05 -330.13469 0 1197666 -330.13469 -330.13469 -4.5908839e-07 -1.6615306e-06 6.1862097e-07 -3.3435558e-07 -330.13469 0 Loop time of 0.776346 on 1 procs for 639 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 = -330.134663267 -330.134694886 -330.134694886 Force two-norm initial, final = 0.0686433 2.24247e-09 Force max component initial, final = 0.0630703 2.05998e-09 Final line search alpha, max atom move = 1 2.05998e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67163 | 0.67163 | 0.67163 | 0.0 | 86.51 Neigh | 0.0061402 | 0.0061402 | 0.0061402 | 0.0 | 0.79 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.08 Other | | 0.07506 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1197666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197666 -330.13896 -330.13896 -45.649042 -15.725113 -27.488027 -93.733987 -330.13896 0 1197700 -330.13903 -330.13903 0.68288272 -0.10719587 1.4014347 0.75440932 -330.13903 0 1197800 -330.13903 -330.13903 -2.7012662 -1.7103941 -3.2753891 -3.1180153 -330.13903 0 1197900 -330.13903 -330.13903 -0.11450083 0.10415993 -0.004446253 -0.44321617 -330.13903 0 1198000 -330.13903 -330.13903 0.075651547 0.12002661 0.013394137 0.093533894 -330.13903 0 1198100 -330.13903 -330.13903 -0.0071109698 -0.0065604843 -0.0071839315 -0.0075884936 -330.13903 0 1198200 -330.13903 -330.13903 9.5577423e-05 -0.0010104955 -9.2241437e-05 0.0013894692 -330.13903 0 1198224 -330.13903 -330.13903 -0.00044851624 -0.00024239146 -0.00060610024 -0.000497057 -330.13903 0 Loop time of 0.434191 on 1 procs for 558 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 = -330.13895656 -330.139033926 -330.139033926 Force two-norm initial, final = 0.12791 1.03534e-06 Force max component initial, final = 0.116212 7.51415e-07 Final line search alpha, max atom move = 1 7.51415e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.374 | 0.374 | 0.374 | 0.0 | 86.14 Neigh | 0.0072305 | 0.0072305 | 0.0072305 | 0.0 | 1.67 Comm | 0.012376 | 0.012376 | 0.012376 | 0.0 | 2.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03998 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1198224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198224 -330.15451 -330.15451 -104.09068 -15.572053 -64.481063 -232.21893 -330.15451 0 1198300 -330.15492 -330.15492 -1.3070324 0.74129276 5.1055828 -9.7679727 -330.15492 0 1198400 -330.15492 -330.15492 0.18857348 0.18070223 0.02828387 0.35673433 -330.15492 0 1198500 -330.15492 -330.15492 0.64902956 0.41821403 1.0643165 0.4645582 -330.15492 0 1198600 -330.15492 -330.15492 -0.020702791 -0.056001958 -0.019114495 0.013008081 -330.15492 0 1198700 -330.15492 -330.15492 -0.00065489392 -0.0017073607 0.0017548444 -0.0020121655 -330.15492 0 1198749 -330.15492 -330.15492 0.00028446612 0.00034952771 0.00023332851 0.00027054215 -330.15492 0 Loop time of 0.500496 on 1 procs for 525 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 = -330.15450865 -330.15492282 -330.15492282 Force two-norm initial, final = 0.310992 6.85847e-07 Force max component initial, final = 0.287895 4.33291e-07 Final line search alpha, max atom move = 1 4.33291e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43632 | 0.43632 | 0.43632 | 0.0 | 87.18 Neigh | 0.013669 | 0.013669 | 0.013669 | 0.0 | 2.73 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 2.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.03616 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198749 -330.18064 -330.18064 -148.22626 10.080655 -98.973924 -355.78551 -330.18064 0 1198800 -330.18159 -330.18159 3.6569686 6.1803753 6.6365323 -1.8460018 -330.18159 0 1198900 -330.18162 -330.18162 -0.16230967 -0.097021054 0.10109363 -0.49100157 -330.18162 0 1199000 -330.18162 -330.18162 0.19940658 0.37748639 0.21797683 0.0027565057 -330.18162 0 1199100 -330.18162 -330.18162 -0.039549606 -0.050289778 -0.039229053 -0.029129985 -330.18162 0 1199200 -330.18162 -330.18162 0.00011432897 0.00013181938 -0.00023711656 0.0004482841 -330.18162 0 1199250 -330.18162 -330.18162 -0.00067573141 -0.0016569808 0.00042828543 -0.00079849892 -330.18162 0 Loop time of 0.399126 on 1 procs for 501 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 = -330.180641985 -330.181620551 -330.181620551 Force two-norm initial, final = 0.47527 2.34873e-06 Force max component initial, final = 0.441049 2.05373e-06 Final line search alpha, max atom move = 1 2.05373e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33089 | 0.33089 | 0.33089 | 0.0 | 82.90 Neigh | 0.018111 | 0.018111 | 0.018111 | 0.0 | 4.54 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 3.08 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03727 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1199250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199250 -330.21603 -330.21603 -180.50713 51.258167 -129.71947 -463.06009 -330.21603 0 1199300 -330.21763 -330.21763 -14.249632 6.1073215 -20.562703 -28.293514 -330.21763 0 1199400 -330.2177 -330.2177 1.5851708 3.7327579 -0.28988785 1.3126423 -330.2177 0 1199500 -330.2177 -330.2177 1.6418559 0.99160816 -0.0047978535 3.9387574 -330.2177 0 1199600 -330.2177 -330.2177 0.49123836 -0.67031524 0.80541549 1.3386148 -330.2177 0 1199700 -330.2177 -330.2177 -0.28148008 -0.30463337 -0.090428136 -0.44937875 -330.2177 0 1199800 -330.2177 -330.2177 0.00010937793 -0.0074104127 0.0088091963 -0.0010706498 -330.2177 0 1199873 -330.2177 -330.2177 -0.00071230425 -0.0014177504 -0.0016599532 0.0009407908 -330.2177 0 Loop time of 0.52928 on 1 procs for 623 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216026768 -330.217698903 -330.217698903 Force two-norm initial, final = 0.621349 3.27954e-06 Force max component initial, final = 0.57396 2.05727e-06 Final line search alpha, max atom move = 1 2.05727e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4344 | 0.4344 | 0.4344 | 0.0 | 82.07 Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 7.20 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 2.73 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.10 Other | | 0.04164 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199873 -330.25841 -330.25841 -206.25892 92.322068 -158.16518 -552.93366 -330.25841 0 1199900 -330.26061 -330.26061 -91.217494 -153.57471 -72.334626 -47.743146 -330.26061 0 1200000 -330.26081 -330.26081 -6.3823448 -2.0705696 -2.0164087 -15.060056 -330.26081 0 1200100 -330.26083 -330.26083 -0.81063743 0.43850858 -1.7264355 -1.1439853 -330.26083 0 1200200 -330.26083 -330.26083 -0.73472092 -1.8434573 -0.55374117 0.19303571 -330.26083 0 1200300 -330.26083 -330.26083 -0.12587041 0.0018734941 -0.3734229 -0.0060618263 -330.26083 0 1200400 -330.26083 -330.26083 -0.0082680807 0.018189635 -0.026189088 -0.016804789 -330.26083 0 1200500 -330.26083 -330.26083 0.0010679842 -0.0006387374 0.00057588935 0.0032668006 -330.26083 0 1200600 -330.26083 -330.26083 -0.00022736562 -0.0002086403 -0.00024830747 -0.00022514909 -330.26083 0 1200700 -330.26083 -330.26083 4.1041089e-07 2.9293263e-07 2.3007634e-07 7.0822371e-07 -330.26083 0 1200800 -330.26083 -330.26083 2.4762106e-09 2.4691665e-08 8.5744517e-09 -2.5837485e-08 -330.26083 0 1200817 -330.26083 -330.26083 -1.3115254e-09 1.9078796e-10 -4.1165093e-09 -8.8548125e-12 -330.26083 0 Loop time of 0.830344 on 1 procs for 944 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 = -330.258409621 -330.260826871 -330.260826871 Force two-norm initial, final = 0.747129 1.72527e-11 Force max component initial, final = 0.68526 5.10112e-12 Final line search alpha, max atom move = 1 5.10112e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68879 | 0.68879 | 0.68879 | 0.0 | 82.95 Neigh | 0.044898 | 0.044898 | 0.044898 | 0.0 | 5.41 Comm | 0.024328 | 0.024328 | 0.024328 | 0.0 | 2.93 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.11 Other | | 0.07122 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200817 -330.30463 -330.30463 -221.54862 124.98346 -179.51902 -610.1103 -330.30463 0 1200900 -330.30765 -330.30765 -4.5784524 -36.568667 -1.2674413 24.100751 -330.30765 0 1201000 -330.30769 -330.30769 0.07476617 0.018892242 0.009881341 0.19552493 -330.30769 0 1201100 -330.30769 -330.30769 0.52660844 1.1066815 0.75435628 -0.28121243 -330.30769 0 1201200 -330.30769 -330.30769 0.29979036 0.32472461 0.33128079 0.24336568 -330.30769 0 1201300 -330.30769 -330.30769 0.034512013 0.13863082 -0.015390731 -0.019704047 -330.30769 0 1201400 -330.30769 -330.30769 0.0047715488 0.018169519 -0.00069432041 -0.003160552 -330.30769 0 1201405 -330.30769 -330.30769 -0.0015138643 -0.0028535545 0.0023268424 -0.0040148808 -330.30769 0 Loop time of 0.678269 on 1 procs for 588 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 = -330.304634035 -330.307691601 -330.307691601 Force two-norm initial, final = 0.830555 8.46425e-06 Force max component initial, final = 0.755996 4.9757e-06 Final line search alpha, max atom move = 1 4.9757e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57711 | 0.57711 | 0.57711 | 0.0 | 85.09 Neigh | 0.02988 | 0.02988 | 0.02988 | 0.0 | 4.41 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 2.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05557 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201405 -330.35043 -330.35043 -228.04871 138.87371 -199.5818 -623.43804 -330.35043 0 1201500 -330.35368 -330.35368 -4.2920462 -9.2389285 0.35376605 -3.9909762 -330.35368 0 1201600 -330.35369 -330.35369 -1.0615493 -2.3593782 -2.0714995 1.2462298 -330.35369 0 1201700 -330.35369 -330.35369 -0.009638344 0.013282528 -0.22054694 0.17834938 -330.35369 0 1201782 -330.35369 -330.35369 0.00069820807 0.0014593348 0.0012221634 -0.00058687395 -330.35369 0 Loop time of 0.622744 on 1 procs for 377 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 = -330.350425796 -330.35369228 -330.35369228 Force two-norm initial, final = 0.856894 1.11365e-05 Force max component initial, final = 0.772369 3.24144e-06 Final line search alpha, max atom move = 1 3.24144e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51043 | 0.51043 | 0.51043 | 0.0 | 81.96 Neigh | 0.056343 | 0.056343 | 0.056343 | 0.0 | 9.05 Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 1.87 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.07 Other | | 0.04385 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201782 -330.38972 -330.38972 -209.54743 143.11957 -209.86254 -561.89931 -330.38972 0 1201800 -330.39224 -330.39224 50.609357 -26.388546 41.458816 136.7578 -330.39224 0 1201900 -330.3926 -330.3926 -1.5233493 0.53142756 -1.0246614 -4.0768142 -330.3926 0 1202000 -330.3926 -330.3926 -0.46340546 -0.76534253 -0.029567016 -0.59530685 -330.3926 0 1202100 -330.3926 -330.3926 -0.31816873 -0.1005432 -0.15999789 -0.69396512 -330.3926 0 1202200 -330.3926 -330.3926 0.015825256 0.015439925 0.0056524967 0.026383347 -330.3926 0 1202300 -330.3926 -330.3926 0.0129558 0.019549032 0.0051892981 0.01412907 -330.3926 0 1202313 -330.3926 -330.3926 -0.0024040828 -0.002137403 -0.0026761693 -0.002398676 -330.3926 0 Loop time of 0.456732 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389717739 -330.392603245 -330.392603245 Force two-norm initial, final = 0.789141 5.98788e-06 Force max component initial, final = 0.696005 3.31482e-06 Final line search alpha, max atom move = 1 3.31482e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3669 | 0.3669 | 0.3669 | 0.0 | 80.33 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 6.88 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 3.28 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04275 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202313 -330.41494 -330.41494 -156.42501 141.72069 -203.13149 -407.86423 -330.41494 0 1202400 -330.41667 -330.41667 3.4317216 6.6624112 3.1348309 0.49792281 -330.41667 0 1202500 -330.41668 -330.41668 1.0575658 -0.38146892 4.3530168 -0.7988505 -330.41668 0 1202600 -330.41668 -330.41668 -0.51082589 1.7494281 -0.77834215 -2.5035637 -330.41668 0 1202700 -330.41668 -330.41668 0.050070174 0.11662308 -0.066171863 0.099759306 -330.41668 0 1202800 -330.41668 -330.41668 0.010551303 0.01113599 0.015860922 0.0046569962 -330.41668 0 1202900 -330.41668 -330.41668 0.0092530136 -0.0017560341 0.0349077 -0.0053926254 -330.41668 0 1203000 -330.41668 -330.41668 0.012452772 0.043584642 0.0029987613 -0.0092250879 -330.41668 0 1203100 -330.41668 -330.41668 6.1507843e-07 -8.0480165e-05 6.1132405e-05 2.1192996e-05 -330.41668 0 1203200 -330.41668 -330.41668 -1.4019226e-06 -9.9379329e-07 -1.9271707e-06 -1.2848039e-06 -330.41668 0 1203241 -330.41668 -330.41668 -2.9903984e-08 -2.3161204e-08 -1.9630053e-08 -4.6920694e-08 -330.41668 0 Loop time of 1.15757 on 1 procs for 928 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 = -330.41493755 -330.416681778 -330.416681778 Force two-norm initial, final = 0.609643 1.00538e-10 Force max component initial, final = 0.505119 5.81171e-11 Final line search alpha, max atom move = 1 5.81171e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 86.75 Neigh | 0.01818 | 0.01818 | 0.01818 | 0.0 | 1.57 Comm | 0.032606 | 0.032606 | 0.032606 | 0.0 | 2.82 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.08 Other | | 0.1016 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1203241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203241 -330.41814 -330.41814 -51.426465 143.14655 -171.39732 -126.02862 -330.41814 0 1203300 -330.41848 -330.41848 -2.4803772 2.2827232 2.2424378 -11.966293 -330.41848 0 1203400 -330.41849 -330.41849 -0.53911712 -1.8704039 -0.92972492 1.1827775 -330.41849 0 1203500 -330.41849 -330.41849 -0.60999706 -0.10799453 -0.55411951 -1.1678772 -330.41849 0 1203600 -330.41849 -330.41849 -0.64016171 -1.8002588 -0.76927131 0.64904502 -330.41849 0 1203700 -330.41849 -330.41849 -0.080553886 -0.05982703 -0.035730683 -0.14610395 -330.41849 0 1203800 -330.41849 -330.41849 -0.21268065 -0.5582213 -0.25437403 0.17455339 -330.41849 0 1203900 -330.41849 -330.41849 -0.0234939 -0.012426316 -0.047088749 -0.010966636 -330.41849 0 1204000 -330.41849 -330.41849 0.0006436416 -0.0058366309 0.00072674661 0.0070408091 -330.41849 0 1204100 -330.41849 -330.41849 0.00076032341 0.0012163226 0.00073577241 0.00032887526 -330.41849 0 1204162 -330.41849 -330.41849 2.7297258e-06 3.2731848e-06 6.3716642e-06 -1.4556718e-06 -330.41849 0 Loop time of 0.737532 on 1 procs for 921 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 = -330.418137955 -330.418492975 -330.418492975 Force two-norm initial, final = 0.323776 2.43458e-08 Force max component initial, final = 0.212239 7.89124e-09 Final line search alpha, max atom move = 1 7.89124e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61506 | 0.61506 | 0.61506 | 0.0 | 83.39 Neigh | 0.030513 | 0.030513 | 0.030513 | 0.0 | 4.14 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 3.05 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.06845 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204162 -330.39277 -330.39277 159.11755 200.07703 -114.69522 391.97084 -330.39277 0 1204200 -330.39418 -330.39418 -4.5084205 -1.8400044 8.6474059 -20.332663 -330.39418 0 1204300 -330.39425 -330.39425 -6.3897451 -1.4734077 -9.5908093 -8.1050183 -330.39425 0 1204400 -330.39425 -330.39425 -2.1594502 -3.5934654 -1.2513595 -1.6335256 -330.39425 0 1204500 -330.39425 -330.39425 -1.3016508 -0.10187345 -2.2414672 -1.5616117 -330.39425 0 1204600 -330.39425 -330.39425 0.87934091 2.7551939 -0.89714084 0.77996964 -330.39425 0 1204700 -330.39425 -330.39425 -0.27337606 -0.68837894 0.54455166 -0.6763009 -330.39425 0 1204800 -330.39425 -330.39425 -0.018124313 -0.024942859 -0.0096611727 -0.019768906 -330.39425 0 1204900 -330.39425 -330.39425 6.922181e-05 6.6692901e-05 8.0876653e-05 6.0095877e-05 -330.39425 0 1204929 -330.39425 -330.39425 6.1244357e-07 1.9952302e-06 -1.1227732e-07 -4.5622171e-08 -330.39425 0 Loop time of 0.584467 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392774185 -330.394253328 -330.394253328 Force two-norm initial, final = 0.582112 3.01617e-08 Force max component initial, final = 0.48535 8.84588e-09 Final line search alpha, max atom move = 1 8.84588e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48567 | 0.48567 | 0.48567 | 0.0 | 83.10 Neigh | 0.025094 | 0.025094 | 0.025094 | 0.0 | 4.29 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 3.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.05477 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204929 -330.33821 -330.33821 359.71467 235.52228 -61.6699 905.29164 -330.33821 0 1205000 -330.34414 -330.34414 7.1785252 -17.668658 34.120964 5.08327 -330.34414 0 1205100 -330.34423 -330.34423 -1.2770678 0.87499365 -2.3060015 -2.4001955 -330.34423 0 1205200 -330.34423 -330.34423 -0.15951635 0.11414409 -0.53333028 -0.059362871 -330.34423 0 1205300 -330.34423 -330.34423 -0.13795783 -0.080757587 -0.27507441 -0.058041489 -330.34423 0 1205400 -330.34423 -330.34423 -0.06146808 0.086689414 0.036059649 -0.3071533 -330.34423 0 1205500 -330.34423 -330.34423 -0.023603283 -0.047164121 -0.027325325 0.0036795971 -330.34423 0 1205600 -330.34423 -330.34423 -0.011122874 -0.045726214 0.013197295 -0.0008397037 -330.34423 0 1205700 -330.34423 -330.34423 -0.00049298824 0.00089072556 -0.00099320576 -0.0013764845 -330.34423 0 1205800 -330.34423 -330.34423 -5.6132948e-05 -8.0507781e-05 -3.0014296e-05 -5.7876767e-05 -330.34423 0 1205900 -330.34423 -330.34423 -1.4024377e-06 -1.2482349e-06 -1.4690887e-06 -1.4899895e-06 -330.34423 0 1205915 -330.34423 -330.34423 -3.2360976e-06 -4.489613e-06 -4.2114326e-06 -1.0072471e-06 -330.34423 0 Loop time of 0.70232 on 1 procs for 986 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 = -330.338207151 -330.34423312 -330.34423312 Force two-norm initial, final = 1.20389 7.79167e-09 Force max component initial, final = 1.12109 5.56144e-09 Final line search alpha, max atom move = 1 5.56144e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57811 | 0.57811 | 0.57811 | 0.0 | 82.31 Neigh | 0.026598 | 0.026598 | 0.026598 | 0.0 | 3.79 Comm | 0.021268 | 0.021268 | 0.021268 | 0.0 | 3.03 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.11 Other | | 0.07537 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1205915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205915 -330.26461 -330.26461 449.42669 189.4312 -16.100088 1174.949 -330.26461 0 1206000 -330.274 -330.274 -44.539573 7.3493491 -27.335543 -113.63252 -330.274 0 1206100 -330.27408 -330.27408 0.61035698 0.60385072 1.2896589 -0.062438712 -330.27408 0 1206200 -330.27408 -330.27408 0.14273556 -0.42240461 0.56654688 0.2840644 -330.27408 0 1206300 -330.27408 -330.27408 0.16937918 0.27485689 0.08909361 0.14418705 -330.27408 0 1206400 -330.27408 -330.27408 -0.049164019 -0.13060971 0.007620728 -0.02450308 -330.27408 0 1206500 -330.27408 -330.27408 -0.023384872 0.011879533 -0.0065096495 -0.0755245 -330.27408 0 1206600 -330.27408 -330.27408 -0.0087221236 0.00024791169 -0.011774815 -0.014639468 -330.27408 0 1206641 -330.27408 -330.27408 0.016035456 0.017020772 0.011544832 0.019540764 -330.27408 0 Loop time of 0.590236 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.26460964 -330.274076457 -330.274076457 Force two-norm initial, final = 1.53117 3.53995e-05 Force max component initial, final = 1.45541 2.4199e-05 Final line search alpha, max atom move = 1 2.4199e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4815 | 0.4815 | 0.4815 | 0.0 | 81.58 Neigh | 0.033111 | 0.033111 | 0.033111 | 0.0 | 5.61 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.22 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.12 Other | | 0.05582 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1206641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206641 -330.18063 -330.18063 477.74338 117.64194 16.629667 1298.9585 -330.18063 0 1206700 -330.19165 -330.19165 -25.736603 -58.566167 87.71466 -106.3583 -330.19165 0 1206800 -330.19178 -330.19178 -0.43819351 6.5706733 -3.5570039 -4.32825 -330.19178 0 1206900 -330.19178 -330.19178 -0.41092079 -0.0096300191 -0.38289644 -0.8402359 -330.19178 0 1207000 -330.19178 -330.19178 -0.85484933 -1.1592903 -0.47161383 -0.93364392 -330.19178 0 1207100 -330.19178 -330.19178 -0.45311249 -0.25799772 -0.77617691 -0.32516285 -330.19178 0 1207200 -330.19178 -330.19178 -0.12115426 -0.096571276 -0.067673929 -0.19921756 -330.19178 0 1207300 -330.19178 -330.19178 -0.043849887 -0.035807264 -0.019334273 -0.076408126 -330.19178 0 1207400 -330.19178 -330.19178 -0.0005886167 0.0045847608 -0.0055949423 -0.00075566863 -330.19178 0 1207422 -330.19178 -330.19178 -7.9574784e-05 0.00017529155 0.0001566882 -0.0005707041 -330.19178 0 Loop time of 0.599107 on 1 procs for 781 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 = -330.1806345 -330.191783659 -330.191783659 Force two-norm initial, final = 1.67901 1.2051e-06 Force max component initial, final = 1.60951 7.06965e-07 Final line search alpha, max atom move = 1 7.06965e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49567 | 0.49567 | 0.49567 | 0.0 | 82.73 Neigh | 0.026527 | 0.026527 | 0.026527 | 0.0 | 4.43 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 3.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.05719 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207422 -330.09324 -330.09324 469.80825 46.722814 35.093541 1327.6084 -330.09324 0 1207500 -330.10443 -330.10443 -8.1399838 -17.933937 1.8381516 -8.3241664 -330.10443 0 1207600 -330.10452 -330.10452 -1.0641677 -0.6369105 -1.4252278 -1.1303647 -330.10452 0 1207700 -330.10452 -330.10452 -0.18510517 -0.084962147 -0.14587727 -0.3244761 -330.10452 0 1207800 -330.10452 -330.10452 0.048017027 0.1463709 -0.076287507 0.07396769 -330.10452 0 1207900 -330.10452 -330.10452 0.20915472 0.17522482 0.098760242 0.3534791 -330.10452 0 1208000 -330.10452 -330.10452 0.02635143 0.017539745 -0.012796127 0.074310673 -330.10452 0 1208003 -330.10452 -330.10452 -0.011288103 -0.013494707 -0.0045629203 -0.015806681 -330.10452 0 Loop time of 0.452941 on 1 procs for 581 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 = -330.093237994 -330.104524294 -330.104524294 Force two-norm initial, final = 1.71015 4.91853e-05 Force max component initial, final = 1.64555 1.95874e-05 Final line search alpha, max atom move = 1 1.95874e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36886 | 0.36886 | 0.36886 | 0.0 | 81.44 Neigh | 0.028396 | 0.028396 | 0.028396 | 0.0 | 6.27 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 3.15 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04076 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1208003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208003 -330.00761 -330.00761 450.0066 -0.084389767 47.886119 1302.2181 -330.00761 0 1208100 -330.01807 -330.01807 -1.1302976 15.640972 -20.140947 1.1090824 -330.01807 0 1208200 -330.0181 -330.0181 -0.76138123 -0.15625671 -1.4844428 -0.64344414 -330.0181 0 1208300 -330.0181 -330.0181 -0.879005 -1.6367717 0.38304645 -1.3832898 -330.0181 0 1208400 -330.0181 -330.0181 -0.0033405203 0.13712534 -0.15383273 0.0066858286 -330.0181 0 1208500 -330.0181 -330.0181 -0.18381475 -0.20769625 -0.15948339 -0.1842646 -330.0181 0 1208600 -330.0181 -330.0181 -0.016347037 0.0049171392 -0.034447574 -0.019510677 -330.0181 0 1208700 -330.0181 -330.0181 -0.057657584 -0.051776089 -0.044517885 -0.076678779 -330.0181 0 1208785 -330.0181 -330.0181 0.0024864914 -0.0045235948 0.024232289 -0.01224922 -330.0181 0 Loop time of 0.555072 on 1 procs for 782 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007607422 -330.018099956 -330.018099956 Force two-norm initial, final = 1.67553 3.65531e-05 Force max component initial, final = 1.61463 3.00549e-05 Final line search alpha, max atom move = 1 3.00549e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46189 | 0.46189 | 0.46189 | 0.0 | 83.21 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 4.49 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 3.09 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.12 Other | | 0.05031 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208785 -329.92795 -329.92795 418.32301 -25.150914 51.443641 1228.6763 -329.92795 0 1208800 -329.93606 -329.93606 21.13573 194.9513 -100.10843 -31.435681 -329.93606 0 1208900 -329.93708 -329.93708 -5.703834 -13.478812 0.99752656 -4.6302163 -329.93708 0 1209000 -329.93709 -329.93709 -0.97109523 -1.4077106 -1.2924844 -0.21309076 -329.93709 0 1209100 -329.93709 -329.93709 -0.8711006 -1.3879106 -0.38449572 -0.84089547 -329.93709 0 1209200 -329.9371 -329.9371 -0.521222 -0.85417399 0.28741718 -0.9969092 -329.9371 0 1209300 -329.9371 -329.9371 -0.25205377 -0.27905365 0.095944798 -0.57305247 -329.9371 0 1209400 -329.9371 -329.9371 -0.23727639 -0.058708497 -0.66367294 0.010552259 -329.9371 0 1209500 -329.9371 -329.9371 -0.024572612 0.059772354 -0.0897154 -0.043774791 -329.9371 0 1209532 -329.9371 -329.9371 0.012420865 0.0064052677 0.020214096 0.010643231 -329.9371 0 Loop time of 0.547264 on 1 procs for 747 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 = -329.927947869 -329.937095517 -329.937095517 Force two-norm initial, final = 1.58043 3.23665e-05 Force max component initial, final = 1.52396 2.50794e-05 Final line search alpha, max atom move = 1 2.50794e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44922 | 0.44922 | 0.44922 | 0.0 | 82.08 Neigh | 0.031009 | 0.031009 | 0.031009 | 0.0 | 5.67 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 3.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.04888 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209532 -329.96198 -329.96198 -119.83844 -42.164624 34.803662 -352.15436 -329.96198 0 1209600 -329.96277 -329.96277 -0.73023715 -3.8814689 1.9317974 -0.24103996 -329.96277 0 1209700 -329.96278 -329.96278 -0.13934255 -0.17948253 -0.15366081 -0.084884308 -329.96278 0 1209800 -329.96278 -329.96278 -0.00054990648 -0.002389943 -0.0102056 0.010945824 -329.96278 0 1209900 -329.96278 -329.96278 -0.0043816986 -0.0062986179 -0.004062274 -0.0027842039 -329.96278 0 1210000 -329.96278 -329.96278 -7.4648508e-07 1.7788055e-05 -3.2579704e-05 1.2552194e-05 -329.96278 0 1210100 -329.96278 -329.96278 -2.0453345e-08 2.7050619e-08 2.2240313e-08 -1.1065097e-07 -329.96278 0 1210200 -329.96278 -329.96278 2.6176715e-09 5.4762261e-09 -1.4391799e-09 3.8159683e-09 -329.96278 0 1210224 -329.96278 -329.96278 1.0210233e-09 1.588712e-09 7.9038909e-10 6.8396878e-10 -329.96278 0 Loop time of 0.492181 on 1 procs for 692 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 = -329.961976467 -329.962775491 -329.962775491 Force two-norm initial, final = 0.456361 4.90685e-12 Force max component initial, final = 0.436932 1.97099e-12 Final line search alpha, max atom move = 1 1.97099e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41225 | 0.41225 | 0.41225 | 0.0 | 83.76 Neigh | 0.01561 | 0.01561 | 0.01561 | 0.0 | 3.17 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 3.03 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.0487 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1210224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210224 -329.88363 -329.88363 370.0878 -42.140771 53.345005 1099.0592 -329.88363 0 1210300 -329.89073 -329.89073 -14.2087 -25.631555 -7.7471797 -9.2473636 -329.89073 0 1210400 -329.89081 -329.89081 0.86370759 -0.90851161 1.3305172 2.1691172 -329.89081 0 1210500 -329.89081 -329.89081 0.16968561 -0.25983589 0.31946907 0.44942366 -329.89081 0 1210600 -329.89081 -329.89081 0.86103832 0.54619262 1.257646 0.77927632 -329.89081 0 1210700 -329.89081 -329.89081 -0.042186031 -0.087953253 0.050008957 -0.088613798 -329.89081 0 1210717 -329.89081 -329.89081 0.0317997 0.013629791 0.023121955 0.058647353 -329.89081 0 Loop time of 0.388912 on 1 procs for 493 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 = -329.883631518 -329.890807384 -329.890807384 Force two-norm initial, final = 1.41397 8.42958e-05 Force max component initial, final = 1.36351 7.27475e-05 Final line search alpha, max atom move = 1 7.27475e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30215 | 0.30215 | 0.30215 | 0.0 | 77.69 Neigh | 0.03924 | 0.03924 | 0.03924 | 0.0 | 10.09 Comm | 0.012743 | 0.012743 | 0.012743 | 0.0 | 3.28 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03422 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210717 -329.82308 -329.82308 320.12875 -49.941554 45.09556 965.23225 -329.82308 0 1210800 -329.82845 -329.82845 3.6441415 2.7633167 -12.574272 20.74338 -329.82845 0 1210900 -329.82852 -329.82852 -0.32963147 -0.49557948 -0.79198466 0.29866973 -329.82852 0 1211000 -329.82852 -329.82852 -0.042002021 -0.095276935 0.13386224 -0.16459137 -329.82852 0 1211100 -329.82852 -329.82852 -0.11641971 -0.095107549 -0.02760598 -0.22654559 -329.82852 0 1211200 -329.82852 -329.82852 -0.012936972 -0.018000686 -0.082264162 0.061453932 -329.82852 0 1211300 -329.82852 -329.82852 -0.016047677 -0.019278187 -0.0007548725 -0.028109972 -329.82852 0 1211400 -329.82852 -329.82852 0.010369339 0.055070024 0.00943215 -0.033394156 -329.82852 0 1211500 -329.82852 -329.82852 0.00012254544 0.00020182774 0.00040209831 -0.00023628972 -329.82852 0 1211600 -329.82852 -329.82852 -2.3200248e-07 -5.7496415e-06 7.1804873e-06 -2.1268533e-06 -329.82852 0 1211700 -329.82852 -329.82852 2.2521213e-07 -2.5466531e-07 2.8758984e-07 6.4271187e-07 -329.82852 0 1211739 -329.82852 -329.82852 -8.7835435e-08 -8.9664023e-08 -6.7961678e-08 -1.058806e-07 -329.82852 0 Loop time of 0.834664 on 1 procs for 1022 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.823079592 -329.828516145 -329.828516145 Force two-norm initial, final = 1.24162 2.17281e-10 Force max component initial, final = 1.19783 1.3138e-10 Final line search alpha, max atom move = 1 1.3138e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69386 | 0.69386 | 0.69386 | 0.0 | 83.13 Neigh | 0.031601 | 0.031601 | 0.031601 | 0.0 | 3.79 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 3.14 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.13 Other | | 0.08177 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211739 -329.77264 -329.77264 258.83109 -61.762269 31.419605 806.83594 -329.77264 0 1211800 -329.77631 -329.77631 6.5932124 10.133733 6.9783606 2.6675435 -329.77631 0 1211900 -329.77637 -329.77637 -1.043874 -0.22805565 3.1621763 -6.0657427 -329.77637 0 1212000 -329.77638 -329.77638 -0.31172524 -0.23270742 0.15862054 -0.86108885 -329.77638 0 1212100 -329.77638 -329.77638 -0.01929728 0.38657627 -1.2396251 0.79515696 -329.77638 0 1212200 -329.77638 -329.77638 0.0010051115 0.0078221839 -0.0051644229 0.00035757354 -329.77638 0 1212300 -329.77638 -329.77638 0.00026210182 -0.00099910573 0.0016797131 0.00010569811 -329.77638 0 1212381 -329.77638 -329.77638 -0.00012066627 -0.00012285073 -7.9609731e-05 -0.00015953835 -329.77638 0 Loop time of 0.56983 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 = -329.772639131 -329.776382561 -329.776382561 Force two-norm initial, final = 1.03873 2.69385e-07 Force max component initial, final = 1.00154 1.98016e-07 Final line search alpha, max atom move = 1 1.98016e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45224 | 0.45224 | 0.45224 | 0.0 | 79.36 Neigh | 0.045322 | 0.045322 | 0.045322 | 0.0 | 7.95 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05279 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212381 -329.73194 -329.73194 201.85326 -57.407124 22.43216 640.53475 -329.73194 0 1212400 -329.73408 -329.73408 -14.138899 -22.425241 -19.078119 -0.91333711 -329.73408 0 1212500 -329.73428 -329.73428 1.450608 3.3529001 2.3049698 -1.306046 -329.73428 0 1212600 -329.73428 -329.73428 3.0176201 4.538118 4.0086351 0.50610723 -329.73428 0 1212700 -329.73428 -329.73428 0.25267878 -0.052042367 0.48569938 0.32437932 -329.73428 0 1212800 -329.73428 -329.73428 0.11881072 0.27902789 0.0066379718 0.070766289 -329.73428 0 1212900 -329.73428 -329.73428 0.30698511 0.50193071 0.42935984 -0.010335218 -329.73428 0 1213000 -329.73428 -329.73428 0.13015151 -0.15400269 0.33743318 0.20702404 -329.73428 0 1213100 -329.73428 -329.73428 -0.0087690031 0.049746415 -0.0094995678 -0.066553856 -329.73428 0 1213200 -329.73428 -329.73428 -0.00077903514 0.00066666916 0.0080325946 -0.011036369 -329.73428 0 1213300 -329.73428 -329.73428 -0.004754625 -0.0054164563 -0.0036910683 -0.0051563504 -329.73428 0 1213400 -329.73428 -329.73428 -0.00035479899 -0.00048574161 -0.0012189543 0.00064029898 -329.73428 0 1213500 -329.73428 -329.73428 -7.8741015e-06 -2.1336247e-05 -6.7209403e-06 4.4348826e-06 -329.73428 0 1213600 -329.73428 -329.73428 -2.5350357e-09 -5.0942321e-09 -1.9883414e-08 1.7372539e-08 -329.73428 0 1213700 -329.73428 -329.73428 -2.0125753e-10 -1.4995168e-08 8.0384618e-09 6.3529336e-09 -329.73428 0 1213766 -329.73428 -329.73428 -2.8213693e-09 -1.3806571e-08 2.8238014e-09 2.5186616e-09 -329.73428 0 Loop time of 1.06809 on 1 procs for 1385 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.731940305 -329.734282042 -329.734282042 Force two-norm initial, final = 0.825102 1.87263e-11 Force max component initial, final = 0.795279 1.71466e-11 Final line search alpha, max atom move = 1 1.71466e-11 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91035 | 0.91035 | 0.91035 | 0.0 | 85.23 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 1.96 Comm | 0.03217 | 0.03217 | 0.03217 | 0.0 | 3.01 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.03 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.12 Other | | 0.1031 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1213766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213766 -329.701 -329.701 151.74966 -33.609631 14.762884 474.09572 -329.701 0 1213800 -329.70224 -329.70224 15.059671 70.058617 -3.582282 -21.297324 -329.70224 0 1213900 -329.7023 -329.7023 -1.4924284 -4.1025227 -1.4544584 1.079696 -329.7023 0 1214000 -329.7023 -329.7023 -0.014779527 -0.044478303 0.23635302 -0.2362133 -329.7023 0 1214100 -329.7023 -329.7023 0.11809851 0.058259449 0.018677802 0.27735828 -329.7023 0 1214200 -329.7023 -329.7023 -0.0089128159 -0.0092533889 -0.0081107795 -0.0093742791 -329.7023 0 1214263 -329.7023 -329.7023 0.00053123464 0.0039429272 -0.00023657345 -0.0021126498 -329.7023 0 Loop time of 0.437964 on 1 procs for 497 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 = -329.701001839 -329.702302114 -329.702302114 Force two-norm initial, final = 0.609791 5.80396e-06 Force max component initial, final = 0.588729 4.89722e-06 Final line search alpha, max atom move = 1 4.89722e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36576 | 0.36576 | 0.36576 | 0.0 | 83.51 Neigh | 0.014438 | 0.014438 | 0.014438 | 0.0 | 3.30 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.05 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.04376 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1214263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214263 -329.68041 -329.68041 105.73953 -1.3508058 8.1964601 310.37295 -329.68041 0 1214300 -329.68096 -329.68096 -4.7257689 -8.7099279 0.20477854 -5.6721573 -329.68096 0 1214400 -329.68098 -329.68098 -0.274752 -0.60617506 -0.058535675 -0.15954525 -329.68098 0 1214500 -329.68098 -329.68098 -0.5875529 -0.90548467 0.039598127 -0.89677216 -329.68098 0 1214600 -329.68098 -329.68098 -0.4495122 -0.40284528 -0.94132894 -0.0043623606 -329.68098 0 1214700 -329.68098 -329.68098 -0.00099873062 0.065252076 -0.0015295654 -0.066718703 -329.68098 0 1214800 -329.68098 -329.68098 0.0055694327 0.02547119 0.0090786306 -0.017841523 -329.68098 0 1214879 -329.68098 -329.68098 -0.0092020167 -0.010314639 -0.0087556876 -0.0085357231 -329.68098 0 Loop time of 0.509326 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 = -329.68040953 -329.680984302 -329.680984302 Force two-norm initial, final = 0.398493 2.04097e-05 Force max component initial, final = 0.38547 1.28117e-05 Final line search alpha, max atom move = 1 1.28117e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42545 | 0.42545 | 0.42545 | 0.0 | 83.53 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.54 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 3.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.04955 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1214879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214879 -329.67088 -329.67088 52.656512 12.02199 3.2194028 142.72814 -329.67088 0 1214900 -329.67101 -329.67101 9.9619266 14.566032 8.4928261 6.8269218 -329.67101 0 1215000 -329.67102 -329.67102 -0.28851311 -0.047052177 -0.505102 -0.31338516 -329.67102 0 1215100 -329.67102 -329.67102 -0.38432511 -0.88478199 -0.18108933 -0.087104025 -329.67102 0 1215200 -329.67102 -329.67102 -0.11886983 0.0021922643 -0.19672048 -0.16208128 -329.67102 0 1215292 -329.67102 -329.67102 0.00094715571 0.0050725067 0.001435778 -0.0036668176 -329.67102 0 Loop time of 0.349667 on 1 procs for 413 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 = -329.67088155 -329.671016531 -329.671016531 Force two-norm initial, final = 0.184436 2.00318e-05 Force max component initial, final = 0.177279 6.3007e-06 Final line search alpha, max atom move = 1 6.3007e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29295 | 0.29295 | 0.29295 | 0.0 | 83.78 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 3.19 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 3.17 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.13 Other | | 0.03397 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1215292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215292 -329.67274 -329.67274 -10.57362 -1.9941886 -1.1840568 -28.542613 -329.67274 0 1215300 -329.67276 -329.67276 2.9179188 3.0322864 5.8679153 -0.14644536 -329.67276 0 1215400 -329.67276 -329.67276 -0.48092999 -0.5169518 -0.048379514 -0.87745865 -329.67276 0 1215500 -329.67276 -329.67276 -0.4275477 -1.4582274 -0.079080127 0.2546644 -329.67276 0 1215600 -329.67276 -329.67276 -0.16553702 -0.30270899 -0.20801522 0.014113151 -329.67276 0 1215700 -329.67276 -329.67276 -0.013037411 -0.022018774 -0.0020113048 -0.015082154 -329.67276 0 1215712 -329.67276 -329.67276 0.0041024258 -0.015467954 0.010482853 0.017292379 -329.67276 0 Loop time of 0.330197 on 1 procs for 420 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 = -329.67274468 -329.67276318 -329.67276318 Force two-norm initial, final = 0.0397912 3.22304e-05 Force max component initial, final = 0.0354539 2.14796e-05 Final line search alpha, max atom move = 1 2.14796e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28203 | 0.28203 | 0.28203 | 0.0 | 85.41 Neigh | 0.0060508 | 0.0060508 | 0.0060508 | 0.0 | 1.83 Comm | 0.0099688 | 0.0099688 | 0.0099688 | 0.0 | 3.02 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.03162 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215712 -329.68589 -329.68589 -70.845296 -10.563739 -5.3160565 -196.65609 -329.68589 0 1215800 -329.68613 -329.68613 2.8700041 4.8460822 0.87142919 2.8925008 -329.68613 0 1215900 -329.68613 -329.68613 0.18740632 -0.00030578517 0.3476231 0.21490166 -329.68613 0 1216000 -329.68613 -329.68613 0.12840239 0.1164057 -0.0091159381 0.27791741 -329.68613 0 1216100 -329.68613 -329.68613 0.076140148 0.014465349 0.31700065 -0.10304556 -329.68613 0 1216200 -329.68613 -329.68613 -0.00062693567 0.010427141 0.011280655 -0.023588604 -329.68613 0 1216300 -329.68613 -329.68613 -0.00038154048 -0.00034015144 -2.2083248e-05 -0.00078238673 -329.68613 0 1216389 -329.68613 -329.68613 -2.9573688e-06 6.4505674e-06 -4.6618409e-05 3.1295735e-05 -329.68613 0 Loop time of 0.516515 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 = -329.685888883 -329.686130641 -329.686130641 Force two-norm initial, final = 0.253194 7.47626e-08 Force max component initial, final = 0.244272 5.79015e-08 Final line search alpha, max atom move = 1 5.79015e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44018 | 0.44018 | 0.44018 | 0.0 | 85.22 Neigh | 0.011242 | 0.011242 | 0.011242 | 0.0 | 2.18 Comm | 0.015243 | 0.015243 | 0.015243 | 0.0 | 2.95 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.12 Other | | 0.04912 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1216389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216389 -329.70983 -329.70983 -114.53868 10.335447 -8.5081632 -345.44331 -329.70983 0 1216400 -329.7105 -329.7105 -44.355265 -90.590484 16.163376 -58.638687 -329.7105 0 1216500 -329.71058 -329.71058 -0.0094965951 0.25905376 -0.4879877 0.20044416 -329.71058 0 1216600 -329.71058 -329.71058 0.72285028 -0.13559537 0.83521911 1.4689271 -329.71058 0 1216700 -329.71058 -329.71058 0.19214359 0.0431085 0.43018254 0.10313972 -329.71058 0 1216800 -329.71058 -329.71058 -0.21206988 -0.019369634 -0.6476571 0.030817104 -329.71058 0 1216900 -329.71058 -329.71058 -0.0053997649 -0.0056100193 -0.004388346 -0.0062009294 -329.71058 0 1217000 -329.71058 -329.71058 0.0017316401 0.0039507927 0.0014525449 -0.00020841733 -329.71058 0 1217100 -329.71058 -329.71058 8.4033425e-06 8.2419839e-06 8.5470981e-06 8.4209456e-06 -329.71058 0 1217200 -329.71058 -329.71058 2.1304002e-08 2.0387567e-08 7.7880701e-09 3.5736369e-08 -329.71058 0 1217300 -329.71058 -329.71058 3.7833524e-09 2.1395992e-09 2.1542043e-08 -1.2331585e-08 -329.71058 0 1217367 -329.71058 -329.71058 1.1336971e-08 2.0994138e-08 1.0391367e-08 2.6254086e-09 -329.71058 0 Loop time of 0.790279 on 1 procs for 978 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 = -329.709834588 -329.710584087 -329.710584087 Force two-norm initial, final = 0.443849 3.02113e-11 Force max component initial, final = 0.429056 2.60723e-11 Final line search alpha, max atom move = 1 2.60723e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67443 | 0.67443 | 0.67443 | 0.0 | 85.34 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 1.88 Comm | 0.024013 | 0.024013 | 0.024013 | 0.0 | 3.04 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.07582 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1217367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217367 -329.74392 -329.74392 -152.64052 40.358479 -12.8475 -485.43253 -329.74392 0 1217400 -329.74537 -329.74537 4.3609547 4.9840833 3.6222412 4.4765396 -329.74537 0 1217500 -329.74543 -329.74543 -0.084277794 -0.74303187 -0.69976811 1.1899666 -329.74543 0 1217600 -329.74543 -329.74543 -0.08273094 -0.42125029 0.6905616 -0.51750413 -329.74543 0 1217700 -329.74543 -329.74543 0.11705507 0.14601888 0.071530123 0.1336162 -329.74543 0 1217781 -329.74543 -329.74543 -6.0011747e-05 -0.00088830554 0.00093730213 -0.00022903183 -329.74543 0 Loop time of 0.354958 on 1 procs for 414 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 = -329.743922184 -329.745428059 -329.745428059 Force two-norm initial, final = 0.625252 1.75708e-06 Force max component initial, final = 0.602865 1.16389e-06 Final line search alpha, max atom move = 1 1.16389e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28735 | 0.28735 | 0.28735 | 0.0 | 80.95 Neigh | 0.02311 | 0.02311 | 0.02311 | 0.0 | 6.51 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 3.18 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.11 Other | | 0.03271 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1217781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217781 -329.78781 -329.78781 -198.41467 52.244704 -20.755885 -626.73283 -329.78781 0 1217800 -329.79019 -329.79019 -6.5653044 -12.384071 2.6910473 -10.002889 -329.79019 0 1217900 -329.79036 -329.79036 -1.5344361 6.8438801 0.86532812 -12.312517 -329.79036 0 1218000 -329.79037 -329.79037 0.4137008 -0.17374784 0.99584516 0.41900509 -329.79037 0 1218100 -329.79037 -329.79037 0.18926378 0.43038255 0.14587553 -0.0084667502 -329.79037 0 1218200 -329.79037 -329.79037 -0.12444073 -0.084846349 -0.16724141 -0.12123441 -329.79037 0 1218300 -329.79037 -329.79037 -0.36155676 -0.54842335 -0.13759771 -0.39864921 -329.79037 0 1218400 -329.79037 -329.79037 0.033211065 -0.081021426 0.11645419 0.064200431 -329.79037 0 1218500 -329.79037 -329.79037 -0.00061280045 -0.0004393593 -0.00054811945 -0.0008509226 -329.79037 0 1218600 -329.79037 -329.79037 -1.4859949e-07 4.6819569e-06 -1.3087652e-05 7.9598966e-06 -329.79037 0 1218700 -329.79037 -329.79037 8.5905257e-09 1.8931504e-08 5.0494055e-08 -4.3653982e-08 -329.79037 0 1218740 -329.79037 -329.79037 7.6931993e-08 1.5193247e-08 6.1527446e-08 1.5407529e-07 -329.79037 0 Loop time of 0.826255 on 1 procs for 959 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787812942 -329.790369388 -329.790369388 Force two-norm initial, final = 0.807015 2.08147e-10 Force max component initial, final = 0.778241 1.9134e-10 Final line search alpha, max atom move = 1 1.9134e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68794 | 0.68794 | 0.68794 | 0.0 | 83.26 Neigh | 0.032894 | 0.032894 | 0.032894 | 0.0 | 3.98 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 3.06 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.12 Other | | 0.07889 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1218740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218740 -329.84178 -329.84178 -251.1088 44.112501 -30.428889 -767.01002 -329.84178 0 1218800 -329.84563 -329.84563 -24.53323 -42.29531 -27.817097 -3.4872817 -329.84563 0 1218900 -329.84572 -329.84572 1.8632886 1.907387 1.8100881 1.8723907 -329.84572 0 1219000 -329.84572 -329.84572 2.2214981 -0.040535645 3.5894469 3.1155831 -329.84572 0 1219100 -329.84572 -329.84572 -1.1405279 -1.2170569 -1.1474153 -1.0571116 -329.84572 0 1219200 -329.84572 -329.84572 0.0023235934 0.19314575 -0.29848782 0.11231285 -329.84572 0 1219300 -329.84572 -329.84572 0.030269251 0.045345104 0.017632579 0.027830069 -329.84572 0 1219400 -329.84572 -329.84572 0.00046007272 0.00065261571 0.00032534111 0.00040226133 -329.84572 0 1219500 -329.84572 -329.84572 -3.5248498e-07 -8.7669048e-07 1.1266342e-06 -1.3073986e-06 -329.84572 0 1219600 -329.84572 -329.84572 -8.9649786e-09 -1.0257605e-08 2.1063174e-08 -3.7700504e-08 -329.84572 0 1219626 -329.84572 -329.84572 -3.8480133e-08 -2.386088e-08 -2.6912617e-08 -6.4666901e-08 -329.84572 0 Loop time of 0.724065 on 1 procs for 886 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 = -329.841784661 -329.845721811 -329.845721811 Force two-norm initial, final = 0.985857 9.53893e-11 Force max component initial, final = 0.952259 8.02943e-11 Final line search alpha, max atom move = 1 8.02943e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5954 | 0.5954 | 0.5954 | 0.0 | 82.23 Neigh | 0.034465 | 0.034465 | 0.034465 | 0.0 | 4.76 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 3.58 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.12 Other | | 0.06722 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219626 -329.90642 -329.90642 -301.61954 30.179614 -39.295957 -895.74229 -329.90642 0 1219700 -329.91189 -329.91189 14.336394 2.7774848 15.301026 24.930672 -329.91189 0 1219800 -329.91197 -329.91197 0.24374854 0.85580586 0.89093353 -1.0154938 -329.91197 0 1219900 -329.91197 -329.91197 -0.92717105 -1.1235524 0.2391575 -1.8971183 -329.91197 0 1220000 -329.91197 -329.91197 -0.14283298 -0.16198245 -0.23629959 -0.030216895 -329.91197 0 1220100 -329.91197 -329.91197 -0.27588601 0.19345624 -0.35564773 -0.66546655 -329.91197 0 1220200 -329.91197 -329.91197 -0.007418449 -0.011007818 0.0028354635 -0.014082992 -329.91197 0 1220300 -329.91197 -329.91197 -0.0007919058 0.0008022957 -0.0015672261 -0.001610787 -329.91197 0 1220400 -329.91197 -329.91197 0.00072826188 0.00074796314 0.00072925335 0.00070756914 -329.91197 0 1220431 -329.91197 -329.91197 6.0998943e-06 7.883614e-06 4.2037619e-06 6.2123071e-06 -329.91197 0 Loop time of 0.654205 on 1 procs for 805 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 = -329.906416447 -329.911971749 -329.911971749 Force two-norm initial, final = 1.15034 1.42755e-08 Force max component initial, final = 1.11182 9.7812e-09 Final line search alpha, max atom move = 1 9.7812e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53914 | 0.53914 | 0.53914 | 0.0 | 82.41 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 5.10 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 3.21 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.12 Other | | 0.05977 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220431 -329.98152 -329.98152 -340.91084 22.174087 -47.369336 -997.53728 -329.98152 0 1220500 -329.98846 -329.98846 -3.5684258 -49.653465 16.096815 22.851373 -329.98846 0 1220600 -329.9886 -329.9886 1.5095678 4.9445188 5.3333219 -5.7491372 -329.9886 0 1220700 -329.9886 -329.9886 -0.74756945 -0.7798289 0.066340396 -1.5292198 -329.9886 0 1220800 -329.9886 -329.9886 -0.14505648 -0.3027442 -0.27494293 0.14251768 -329.9886 0 1220900 -329.9886 -329.9886 -0.33027824 -0.096458366 -0.73321567 -0.16116067 -329.9886 0 1221000 -329.9886 -329.9886 -0.25881016 -0.071991155 -0.2986611 -0.40577823 -329.9886 0 1221100 -329.9886 -329.9886 -0.039730126 -0.036593334 -0.058462156 -0.024134889 -329.9886 0 1221200 -329.9886 -329.9886 -0.002066679 0.0060271228 -0.0061367008 -0.006090459 -329.9886 0 1221300 -329.9886 -329.9886 -0.00028812907 -0.0018836292 0.0014583421 -0.00043910013 -329.9886 0 1221400 -329.9886 -329.9886 0.0049363612 0.0063620345 0.0032800964 0.0051669527 -329.9886 0 1221472 -329.9886 -329.9886 -1.9764927e-06 0.00023047795 0.00026495022 -0.00050135765 -329.9886 0 Loop time of 0.893901 on 1 procs for 1041 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 = -329.981518456 -329.988603563 -329.988603563 Force two-norm initial, final = 1.28134 1.23377e-06 Force max component initial, final = 1.23782 6.22225e-07 Final line search alpha, max atom move = 1 6.22225e-07 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72686 | 0.72686 | 0.72686 | 0.0 | 81.31 Neigh | 0.054767 | 0.054767 | 0.054767 | 0.0 | 6.13 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 3.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.12 Other | | 0.08245 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221472 -330.06483 -330.06483 -358.27028 23.156637 -46.621377 -1051.3461 -330.06483 0 1221500 -330.07245 -330.07245 21.226797 -30.865148 81.281437 13.264101 -330.07245 0 1221600 -330.07308 -330.07308 2.2015797 -1.226497 4.0552612 3.775975 -330.07308 0 1221700 -330.07311 -330.07311 0.494643 1.2704403 -0.077572545 0.2910612 -330.07311 0 1221800 -330.07311 -330.07311 0.43140035 0.26041737 -0.043151162 1.0769348 -330.07311 0 1221900 -330.07311 -330.07311 -0.0057218535 -0.05040922 -0.011326767 0.044570426 -330.07311 0 1222000 -330.07311 -330.07311 -0.010841516 -0.047241464 -0.030532156 0.045249073 -330.07311 0 1222076 -330.07311 -330.07311 0.010418688 0.016056389 0.00993139 0.0052682835 -330.07311 0 Loop time of 0.53968 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064829825 -330.073112954 -330.073112954 Force two-norm initial, final = 1.35197 3.13869e-05 Force max component initial, final = 1.30418 1.99069e-05 Final line search alpha, max atom move = 1 1.99069e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4261 | 0.4261 | 0.4261 | 0.0 | 78.95 Neigh | 0.045956 | 0.045956 | 0.045956 | 0.0 | 8.52 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 3.29 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.0491 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222076 -330.15206 -330.15206 -364.14101 9.0766237 -43.681738 -1057.8179 -330.15206 0 1222100 -330.16041 -330.16041 2.8829587 4.850346 -32.642633 36.441163 -330.16041 0 1222200 -330.16093 -330.16093 -0.82299144 -0.6160136 0.80484596 -2.6578067 -330.16093 0 1222300 -330.16093 -330.16093 -0.10950174 -0.11772661 -0.18281267 -0.027965956 -330.16093 0 1222400 -330.16093 -330.16093 -0.32672211 -0.37959583 -0.1012068 -0.49936369 -330.16093 0 1222500 -330.16093 -330.16093 -0.0081392847 -0.023823127 -0.035304863 0.034710136 -330.16093 0 1222600 -330.16093 -330.16093 0.078371723 0.067245363 0.070650561 0.097219245 -330.16093 0 1222700 -330.16093 -330.16093 0.012435959 0.0016858641 0.0020743185 0.033547693 -330.16093 0 1222798 -330.16093 -330.16093 0.00038744745 0.002156898 -0.001518153 0.00052359736 -330.16093 0 Loop time of 0.720812 on 1 procs for 722 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 = -330.152061371 -330.160931735 -330.160931735 Force two-norm initial, final = 1.36221 5.3198e-06 Force max component initial, final = 1.31179 2.67324e-06 Final line search alpha, max atom move = 1 2.67324e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57358 | 0.57358 | 0.57358 | 0.0 | 79.57 Neigh | 0.056492 | 0.056492 | 0.056492 | 0.0 | 7.84 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 2.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.11 Other | | 0.06842 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222798 -330.23739 -330.23739 -354.26391 -23.212384 -33.185617 -1006.3937 -330.23739 0 1222800 -330.23804 -330.23804 -100.32564 -140.06278 -153.60938 -7.3047537 -330.23804 0 1222900 -330.24614 -330.24614 5.6668033 28.374698 -8.0002436 -3.3740443 -330.24614 0 1223000 -330.24616 -330.24616 0.13763014 0.014299737 -0.34003798 0.73862865 -330.24616 0 1223100 -330.24616 -330.24616 -0.65248387 -1.3869653 -0.52347874 -0.047007592 -330.24616 0 1223200 -330.24616 -330.24616 -0.13338612 -0.058361848 -0.19352652 -0.14827001 -330.24616 0 1223300 -330.24616 -330.24616 -0.043285955 -0.041671373 -0.08100511 -0.0071813818 -330.24616 0 1223400 -330.24616 -330.24616 -0.018929934 -0.012888638 -0.046982383 0.0030812181 -330.24616 0 1223500 -330.24616 -330.24616 -0.0037701547 -0.0026944153 -0.011401262 0.0027852136 -330.24616 0 1223600 -330.24616 -330.24616 5.3264969e-07 -2.4666782e-07 6.6823158e-07 1.1763853e-06 -330.24616 0 1223700 -330.24616 -330.24616 3.5950411e-07 2.9073813e-07 2.0408708e-07 5.8368711e-07 -330.24616 0 1223729 -330.24616 -330.24616 -1.8653607e-08 -9.3962644e-09 -1.0754341e-08 -3.5810216e-08 -330.24616 0 Loop time of 0.948741 on 1 procs for 931 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 = -330.237388279 -330.246158525 -330.246158525 Force two-norm initial, final = 1.29857 8.34624e-11 Force max component initial, final = 1.24763 4.4405e-11 Final line search alpha, max atom move = 1 4.4405e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75919 | 0.75919 | 0.75919 | 0.0 | 80.02 Neigh | 0.076982 | 0.076982 | 0.076982 | 0.0 | 8.11 Comm | 0.027461 | 0.027461 | 0.027461 | 0.0 | 2.89 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.11 Other | | 0.08387 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 100 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 : 1223729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223729 -330.31419 -330.31419 -331.42468 -75.455555 -23.001095 -895.81739 -330.31419 0 1223800 -330.32164 -330.32164 -3.0364198 -21.715089 16.836932 -4.2311021 -330.32164 0 1223900 -330.32175 -330.32175 0.98532224 2.3142446 0.057698124 0.58402395 -330.32175 0 1224000 -330.32175 -330.32175 0.68491994 0.81617098 0.82351988 0.41506895 -330.32175 0 1224100 -330.32176 -330.32176 -0.076874265 0.0072294718 -0.077053259 -0.16079901 -330.32176 0 1224193 -330.32176 -330.32176 -0.02214811 -0.032131469 -0.0031506839 -0.031162177 -330.32176 0 Loop time of 0.468615 on 1 procs for 464 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 = -330.314194442 -330.321755335 -330.321755335 Force two-norm initial, final = 1.1607 7.51921e-05 Force max component initial, final = 1.11022 3.98025e-05 Final line search alpha, max atom move = 1 3.98025e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 79.95 Neigh | 0.037557 | 0.037557 | 0.037557 | 0.0 | 8.01 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 3.12 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.11 Other | | 0.04121 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224193 -330.37483 -330.37483 -263.63095 -111.13166 7.4520938 -687.21329 -330.37483 0 1224200 -330.37854 -330.37854 -35.179333 21.156668 -76.020667 -50.674 -330.37854 0 1224300 -330.37984 -330.37984 8.1519268 16.146934 17.78393 -9.4750833 -330.37984 0 1224400 -330.37988 -330.37988 2.5426665 3.166331 -0.20086643 4.6625349 -330.37988 0 1224500 -330.37988 -330.37988 1.0005227 -0.11935517 1.1973491 1.9235742 -330.37988 0 1224600 -330.37989 -330.37989 1.3949787 1.279841 2.9975644 -0.092469168 -330.37989 0 1224700 -330.37989 -330.37989 0.24664013 -0.036872666 0.44121458 0.33557848 -330.37989 0 1224800 -330.37989 -330.37989 0.30752125 0.08888663 0.17791222 0.65576491 -330.37989 0 1224900 -330.37989 -330.37989 -0.28225286 -0.3237327 0.24197606 -0.76500193 -330.37989 0 1225000 -330.37989 -330.37989 0.056143098 0.14307941 0.08429844 -0.058948551 -330.37989 0 1225099 -330.37989 -330.37989 -0.028166873 -0.034660249 -0.049145237 -0.00069513241 -330.37989 0 Loop time of 0.956999 on 1 procs for 906 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 = -330.374828974 -330.379886647 -330.379886647 Force two-norm initial, final = 0.899547 8.73066e-05 Force max component initial, final = 0.85145 6.08708e-05 Final line search alpha, max atom move = 1 6.08708e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75506 | 0.75506 | 0.75506 | 0.0 | 78.90 Neigh | 0.060626 | 0.060626 | 0.060626 | 0.0 | 6.34 Comm | 0.044095 | 0.044095 | 0.044095 | 0.0 | 4.61 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.12 Other | | 0.09589 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225099 -330.41215 -330.41215 -143.29897 -116.24385 51.080609 -364.73366 -330.41215 0 1225100 -330.41221 -330.41221 105.85479 109.25762 205.40064 2.9061134 -330.41221 0 1225200 -330.41388 -330.41388 -9.2229971 -4.4303067 -1.9394265 -21.299258 -330.41388 0 1225300 -330.4139 -330.4139 0.50470098 0.30335522 1.6189489 -0.40820115 -330.4139 0 1225400 -330.4139 -330.4139 -0.091062762 0.16736567 -0.2966855 -0.14386845 -330.4139 0 1225500 -330.4139 -330.4139 -0.014801673 -0.062523842 0.13847243 -0.12035361 -330.4139 0 1225600 -330.4139 -330.4139 0.00019513422 0.00026101097 0.00025694139 6.7450309e-05 -330.4139 0 1225651 -330.4139 -330.4139 -6.2933049e-05 0.00026933931 -0.00015053846 -0.0003076 -330.4139 0 Loop time of 0.533566 on 1 procs for 552 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 = -330.412151509 -330.413896487 -330.413896487 Force two-norm initial, final = 0.499332 6.93494e-07 Force max component initial, final = 0.451794 3.81065e-07 Final line search alpha, max atom move = 1 3.81065e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43649 | 0.43649 | 0.43649 | 0.0 | 81.81 Neigh | 0.027124 | 0.027124 | 0.027124 | 0.0 | 5.08 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 3.15 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.11 Other | | 0.0524 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1225651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225651 -330.42187 -330.42187 22.697781 -96.483296 113.39511 51.181531 -330.42187 0 1225700 -330.42206 -330.42206 4.7002329 10.838307 -3.9893646 7.2517566 -330.42206 0 1225800 -330.42207 -330.42207 -0.085926499 0.36829075 -0.19390262 -0.43216762 -330.42207 0 1225900 -330.42207 -330.42207 0.36348695 0.19519926 0.73855115 0.15671044 -330.42207 0 1226000 -330.42207 -330.42207 0.18061531 0.21994551 0.1917225 0.13017792 -330.42207 0 1226100 -330.42207 -330.42207 0.0030415999 0.00061740082 0.0054934642 0.0030139346 -330.42207 0 1226200 -330.42207 -330.42207 1.2768211e-05 6.2820635e-06 9.6497789e-05 -6.4475219e-05 -330.42207 0 1226300 -330.42207 -330.42207 1.5455114e-06 -2.8258342e-07 3.0266834e-06 1.8924343e-06 -330.42207 0 1226400 -330.42207 -330.42207 5.457933e-08 -1.5356953e-07 2.6564919e-07 5.1658335e-08 -330.42207 0 1226461 -330.42207 -330.42207 -5.5317781e-09 -5.141643e-09 -5.4332089e-09 -6.0204823e-09 -330.42207 0 Loop time of 0.663265 on 1 procs for 810 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421874638 -330.422069438 -330.422069438 Force two-norm initial, final = 0.20139 1.50081e-11 Force max component initial, final = 0.140441 7.45637e-12 Final line search alpha, max atom move = 1 7.45637e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54949 | 0.54949 | 0.54949 | 0.0 | 82.85 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 4.25 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 2.65 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.11 Other | | 0.0671 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226461 -330.40457 -330.40457 164.13281 -100.85569 173.85356 419.40056 -330.40457 0 1226500 -330.40603 -330.40603 4.4271343 3.7106884 -1.3791492 10.949864 -330.40603 0 1226600 -330.40609 -330.40609 1.3265166 0.89250887 1.2557514 1.8312896 -330.40609 0 1226700 -330.40609 -330.40609 0.15932116 0.25329681 0.31705817 -0.092391494 -330.40609 0 1226800 -330.40609 -330.40609 0.26204932 0.59348289 0.33442927 -0.14176421 -330.40609 0 1226900 -330.40609 -330.40609 0.083543395 0.051929621 0.10207943 0.096621133 -330.40609 0 1227000 -330.40609 -330.40609 -0.0024187225 0.00089239302 0.0050682606 -0.013216821 -330.40609 0 1227100 -330.40609 -330.40609 -0.00058919382 0.0061927993 -0.0040604322 -0.0038999485 -330.40609 0 1227200 -330.40609 -330.40609 -0.010185409 -0.009060186 -0.008314951 -0.013181091 -330.40609 0 1227300 -330.40609 -330.40609 4.1972066e-07 2.9018639e-06 -2.4741037e-06 8.3140177e-07 -330.40609 0 1227360 -330.40609 -330.40609 -5.8930673e-07 -7.2596286e-07 -7.6080532e-07 -2.81152e-07 -330.40609 0 Loop time of 0.694969 on 1 procs for 899 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.404574304 -330.406092588 -330.406092588 Force two-norm initial, final = 0.59643 1.37051e-09 Force max component initial, final = 0.519441 9.4225e-10 Final line search alpha, max atom move = 1 9.4225e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58207 | 0.58207 | 0.58207 | 0.0 | 83.75 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 3.82 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 3.06 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.06408 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1227360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227360 -330.36828 -330.36828 229.48819 -126.50384 198.55182 616.41659 -330.36828 0 1227400 -330.37116 -330.37116 -17.779893 -44.171798 -43.189658 34.021776 -330.37116 0 1227500 -330.37125 -330.37125 -0.43691725 0.48492868 -1.8158255 0.020145101 -330.37125 0 1227600 -330.37125 -330.37125 -1.2150621 -1.2134746 0.54908661 -2.9807983 -330.37125 0 1227700 -330.37125 -330.37125 -0.1686714 0.047633638 -0.04359562 -0.5100522 -330.37125 0 1227800 -330.37125 -330.37125 -0.22422323 -0.14131805 -0.14598646 -0.38536519 -330.37125 0 1227898 -330.37125 -330.37125 -0.016853127 -0.011593648 0.0011777562 -0.04014349 -330.37125 0 Loop time of 0.401063 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368275392 -330.371247056 -330.371247056 Force two-norm initial, final = 0.848046 5.20741e-05 Force max component initial, final = 0.763541 4.97167e-05 Final line search alpha, max atom move = 1 4.97167e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33168 | 0.33168 | 0.33168 | 0.0 | 82.70 Neigh | 0.021322 | 0.021322 | 0.021322 | 0.0 | 5.32 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 3.06 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.11 Other | | 0.03522 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1227898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227898 -330.32101 -330.32101 250.90497 -144.59276 199.77971 697.52796 -330.32101 0 1227900 -330.32137 -330.32137 -3.319629 30.710797 42.739065 -83.40875 -330.32137 0 1228000 -330.32465 -330.32465 0.19483327 -0.65293147 0.63363369 0.60379758 -330.32465 0 1228100 -330.32465 -330.32465 -1.0714643 -2.1738424 -1.7528379 0.71228733 -330.32465 0 1228200 -330.32465 -330.32465 -0.76953049 -1.0983509 -0.73476639 -0.47547415 -330.32465 0 1228300 -330.32465 -330.32465 -0.0088542178 -0.051791867 0.062186877 -0.036957664 -330.32465 0 1228400 -330.32465 -330.32465 -0.00091938012 -0.000941881 -0.00091172119 -0.00090453816 -330.32465 0 1228500 -330.32465 -330.32465 -5.4287789e-05 -8.919383e-05 0.00018415762 -0.00025782716 -330.32465 0 1228600 -330.32465 -330.32465 -1.0251115e-05 -1.3166294e-05 -6.5563692e-06 -1.1030683e-05 -330.32465 0 1228700 -330.32465 -330.32465 3.3076218e-08 6.5351052e-08 -6.6493929e-08 1.0037153e-07 -330.32465 0 1228719 -330.32465 -330.32465 -1.1526053e-09 -6.5297064e-09 -3.5417956e-09 6.6136862e-09 -330.32465 0 Loop time of 0.595483 on 1 procs for 821 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 = -330.32100759 -330.324651501 -330.324651501 Force two-norm initial, final = 0.951277 1.67015e-11 Force max component initial, final = 0.864139 8.19198e-12 Final line search alpha, max atom move = 1 8.19198e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50137 | 0.50137 | 0.50137 | 0.0 | 84.20 Neigh | 0.021931 | 0.021931 | 0.021931 | 0.0 | 3.68 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 3.04 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05321 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228719 -330.26928 -330.26928 247.18091 -148.62591 185.30463 704.86399 -330.26928 0 1228800 -330.27288 -330.27288 -17.029661 -7.5939228 -25.988473 -17.506587 -330.27288 0 1228900 -330.2729 -330.2729 0.14374489 0.11718913 -0.1507127 0.46475823 -330.2729 0 1229000 -330.2729 -330.2729 0.2044316 0.12278737 0.11244825 0.37805916 -330.2729 0 1229100 -330.2729 -330.2729 0.45505426 0.47703898 0.41303596 0.47508785 -330.2729 0 1229200 -330.2729 -330.2729 -0.040936758 -0.031704755 -0.055558909 -0.035546611 -330.2729 0 1229296 -330.2729 -330.2729 -0.0039270981 -0.004013299 -0.0038127604 -0.0039552348 -330.2729 0 Loop time of 0.446578 on 1 procs for 577 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 = -330.269279671 -330.272903713 -330.272903713 Force two-norm initial, final = 0.956461 1.00702e-05 Force max component initial, final = 0.873367 4.97488e-06 Final line search alpha, max atom move = 1 4.97488e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36391 | 0.36391 | 0.36391 | 0.0 | 81.49 Neigh | 0.028233 | 0.028233 | 0.028233 | 0.0 | 6.32 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.15 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.12 Other | | 0.03974 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229296 -330.21836 -330.21836 231.96683 -129.0513 164.88533 660.06646 -330.21836 0 1229300 -330.21926 -330.21926 -307.19625 -340.36668 -760.59608 179.37402 -330.21926 0 1229400 -330.2214 -330.2214 -3.6073838 4.9098964 -2.7865551 -12.945493 -330.2214 0 1229500 -330.22141 -330.22141 0.45593126 0.58310991 0.44717618 0.33750769 -330.22141 0 1229600 -330.22141 -330.22141 0.031110329 0.36582446 0.42665192 -0.69914539 -330.22141 0 1229700 -330.22141 -330.22141 0.040904366 0.045975408 0.071573217 0.0051644731 -330.22141 0 1229800 -330.22141 -330.22141 -0.00014912243 0.00038501944 -0.00035421547 -0.00047817126 -330.22141 0 1229900 -330.22141 -330.22141 -6.3081057e-06 -4.1679372e-05 -1.495725e-05 3.7712304e-05 -330.22141 0 1230000 -330.22141 -330.22141 2.4148685e-08 -8.0622355e-07 -3.0646745e-07 1.1851371e-06 -330.22141 0 1230100 -330.22141 -330.22141 4.8577204e-09 3.577704e-08 -3.462222e-08 1.3418341e-08 -330.22141 0 1230105 -330.22141 -330.22141 -1.058708e-08 -5.7325909e-09 -3.638609e-08 1.0357441e-08 -330.22141 0 Loop time of 0.633607 on 1 procs for 809 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 = -330.218356645 -330.221411656 -330.221411656 Force two-norm initial, final = 0.89041 4.76449e-11 Force max component initial, final = 0.817996 4.50954e-11 Final line search alpha, max atom move = 1 4.50954e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52378 | 0.52378 | 0.52378 | 0.0 | 82.67 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 4.95 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 3.10 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.12 Other | | 0.05783 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230105 -330.17213 -330.17213 210.7981 -90.104224 141.49543 581.00308 -330.17213 0 1230200 -330.17445 -330.17445 0.47622413 0.64329306 -0.31804256 1.1034219 -330.17445 0 1230300 -330.17445 -330.17445 -0.58953507 0.25333279 -2.6484757 0.62653775 -330.17445 0 1230400 -330.17445 -330.17445 -0.70218999 -0.66050477 -0.075062599 -1.3710026 -330.17445 0 1230500 -330.17445 -330.17445 0.00054913135 0.0064356417 -0.0012191514 -0.0035690963 -330.17445 0 1230600 -330.17445 -330.17445 -3.9315057e-06 -0.00032604705 -4.7829754e-05 0.00036208228 -330.17445 0 1230700 -330.17445 -330.17445 -8.2718796e-07 2.155805e-05 -1.2455284e-05 -1.158433e-05 -330.17445 0 1230800 -330.17445 -330.17445 3.5789572e-08 -1.0088664e-06 -8.822899e-08 1.2044641e-06 -330.17445 0 1230900 -330.17445 -330.17445 1.1020638e-08 1.9998113e-08 2.686247e-08 -1.3798669e-08 -330.17445 0 1230994 -330.17445 -330.17445 -6.5333032e-10 1.2928161e-09 -1.1346751e-09 -2.118132e-09 -330.17445 0 Loop time of 0.642961 on 1 procs for 889 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 = -330.172132005 -330.174453643 -330.174453643 Force two-norm initial, final = 0.777659 3.71816e-12 Force max component initial, final = 0.720125 2.62505e-12 Final line search alpha, max atom move = 1 2.62505e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54066 | 0.54066 | 0.54066 | 0.0 | 84.09 Neigh | 0.023032 | 0.023032 | 0.023032 | 0.0 | 3.58 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 3.04 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.12 Other | | 0.05881 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1230994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230994 -330.13367 -330.13367 175.53326 -49.240828 109.61205 466.22854 -330.13367 0 1231000 -330.13475 -330.13475 13.656059 123.57153 -18.304345 -64.299009 -330.13475 0 1231100 -330.1352 -330.1352 -0.23074125 -0.65538411 -0.084620584 0.047780939 -330.1352 0 1231200 -330.13521 -330.13521 0.034223433 0.97116396 -0.42087637 -0.44761729 -330.13521 0 1231300 -330.13521 -330.13521 -0.29453318 -0.41208759 -0.650448 0.17893605 -330.13521 0 1231400 -330.13521 -330.13521 -0.052557547 -0.04685879 -0.072496815 -0.038317035 -330.13521 0 1231500 -330.13521 -330.13521 -0.007537956 0.0079411526 -0.01453912 -0.0160159 -330.13521 0 1231600 -330.13521 -330.13521 -0.0088597011 0.018406502 -0.011428026 -0.03355758 -330.13521 0 1231700 -330.13521 -330.13521 0.0010910069 0.0010498063 0.0010384203 0.001184794 -330.13521 0 1231800 -330.13521 -330.13521 3.7753907e-07 -1.1189098e-06 7.8157726e-07 1.4699498e-06 -330.13521 0 1231812 -330.13521 -330.13521 3.0879228e-05 3.1948091e-05 3.2436551e-05 2.8253043e-05 -330.13521 0 Loop time of 0.630566 on 1 procs for 818 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 = -330.133674787 -330.135205686 -330.135205686 Force two-norm initial, final = 0.619531 7.58832e-08 Force max component initial, final = 0.577955 4.02142e-08 Final line search alpha, max atom move = 1 4.02142e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52855 | 0.52855 | 0.52855 | 0.0 | 83.82 Neigh | 0.024173 | 0.024173 | 0.024173 | 0.0 | 3.83 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 3.04 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.05776 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1231812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231812 -330.10487 -330.10487 134.28615 -13.8988 77.140455 339.61681 -330.10487 0 1231900 -330.10568 -330.10568 12.869299 16.143772 11.978621 10.485503 -330.10568 0 1232000 -330.10568 -330.10568 -0.19902187 -0.086893824 -0.42277236 -0.087399424 -330.10568 0 1232100 -330.10568 -330.10568 -0.18805531 -0.29901121 -0.2867757 0.021620981 -330.10568 0 1232200 -330.10569 -330.10569 0.074784141 0.070293362 0.07890263 0.075156429 -330.10569 0 1232300 -330.10569 -330.10569 0.0050579439 0.0060105248 0.0028402379 0.006323069 -330.10569 0 1232400 -330.10569 -330.10569 0.00015185335 0.00015763791 0.00019804676 9.9875364e-05 -330.10569 0 1232500 -330.10569 -330.10569 -5.2256738e-07 -4.1530865e-06 5.9985168e-06 -3.4131325e-06 -330.10569 0 1232600 -330.10569 -330.10569 -2.8727891e-07 -2.8431048e-07 -2.2202708e-07 -3.5549917e-07 -330.10569 0 1232700 -330.10569 -330.10569 2.5626796e-08 2.1513708e-08 1.3914786e-08 4.1451895e-08 -330.10569 0 1232786 -330.10569 -330.10569 1.2825097e-10 3.7150824e-10 -8.0094774e-11 9.3339441e-11 -330.10569 0 Loop time of 0.715186 on 1 procs for 974 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.104868348 -330.105685112 -330.105685112 Force two-norm initial, final = 0.448619 9.61068e-13 Force max component initial, final = 0.42106 4.60665e-13 Final line search alpha, max atom move = 1 4.60665e-13 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60678 | 0.60678 | 0.60678 | 0.0 | 84.84 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 2.81 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 3.02 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.13 Other | | 0.06567 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232786 -330.08683 -330.08683 84.353261 6.6727316 43.83727 202.54978 -330.08683 0 1232800 -330.08709 -330.08709 -14.672368 -36.141462 6.745368 -14.621011 -330.08709 0 1232900 -330.08713 -330.08713 1.0636876 1.2321716 2.9661568 -1.0072655 -330.08713 0 1233000 -330.08713 -330.08713 0.089893675 0.24727566 0.41041359 -0.38800822 -330.08713 0 1233100 -330.08713 -330.08713 0.057781041 0.027453555 0.092446123 0.053443444 -330.08713 0 1233200 -330.08713 -330.08713 -0.012227494 0.074240938 -0.064586183 -0.046337237 -330.08713 0 1233219 -330.08713 -330.08713 0.0042413613 0.024042136 0.023083752 -0.034401804 -330.08713 0 Loop time of 0.320636 on 1 procs for 433 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.086834156 -330.087126023 -330.087126023 Force two-norm initial, final = 0.26692 6.29432e-05 Force max component initial, final = 0.25115 4.26556e-05 Final line search alpha, max atom move = 1 4.26556e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27026 | 0.27026 | 0.27026 | 0.0 | 84.29 Neigh | 0.010573 | 0.010573 | 0.010573 | 0.0 | 3.30 Comm | 0.0098255 | 0.0098255 | 0.0098255 | 0.0 | 3.06 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.12 Other | | 0.02948 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1233219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233219 -330.08021 -330.08021 22.792253 2.4790878 9.6911697 56.206501 -330.08021 0 1233300 -330.08024 -330.08024 -0.9017913 -0.85328066 0.090851417 -1.9429447 -330.08024 0 1233400 -330.08024 -330.08024 -0.08249063 -0.032751224 -0.07531372 -0.13940695 -330.08024 0 1233500 -330.08024 -330.08024 0.054306503 -0.22967497 0.21398272 0.17861177 -330.08024 0 1233549 -330.08024 -330.08024 0.012160691 0.0061053234 0.0081832538 0.022193495 -330.08024 0 Loop time of 0.243888 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.080207318 -330.080238791 -330.080238791 Force two-norm initial, final = 0.0745294 3.42505e-05 Force max component initial, final = 0.0696973 2.75202e-05 Final line search alpha, max atom move = 1 2.75202e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20825 | 0.20825 | 0.20825 | 0.0 | 85.39 Neigh | 0.0054159 | 0.0054159 | 0.0054159 | 0.0 | 2.22 Comm | 0.0072823 | 0.0072823 | 0.0072823 | 0.0 | 2.99 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.12 Other | | 0.02258 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1233549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233549 -330.08514 -330.08514 -43.01392 -13.164664 -24.363105 -91.513991 -330.08514 0 1233600 -330.08522 -330.08522 0.099558901 0.48191405 0.68760664 -0.87084399 -330.08522 0 1233700 -330.08522 -330.08522 -0.011970469 -0.018943639 0.014393243 -0.031361011 -330.08522 0 1233719 -330.08522 -330.08522 -0.0049120343 -0.0061111536 -0.082821 0.074196051 -330.08522 0 Loop time of 0.13682 on 1 procs for 170 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 = -330.085142631 -330.085219748 -330.085219748 Force two-norm initial, final = 0.124262 0.00015461 Force max component initial, final = 0.113481 0.000102698 Final line search alpha, max atom move = 1 0.000102698 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11215 | 0.11215 | 0.11215 | 0.0 | 81.97 Neigh | 0.007787 | 0.007787 | 0.007787 | 0.0 | 5.69 Comm | 0.0042787 | 0.0042787 | 0.0042787 | 0.0 | 3.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.12 Other | | 0.01241 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233719 -330.10137 -330.10137 -100.26838 -11.96551 -57.72627 -231.11334 -330.10137 0 1233800 -330.10179 -330.10179 -8.3186643 -12.540933 -5.4960767 -6.9189831 -330.10179 0 1233900 -330.10179 -330.10179 0.30331119 0.61048105 0.33608302 -0.03663049 -330.10179 0 1234000 -330.10179 -330.10179 0.36654194 0.35256312 0.65823036 0.088832331 -330.10179 0 1234100 -330.10179 -330.10179 0.16347111 0.22846967 0.099869432 0.16207422 -330.10179 0 1234200 -330.10179 -330.10179 0.0038607932 0.0077678821 0.0010118539 0.0028026437 -330.10179 0 1234221 -330.10179 -330.10179 -0.00086585549 -0.0013949247 -0.0011190558 -8.3585955e-05 -330.10179 0 Loop time of 0.394202 on 1 procs for 502 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 = -330.101374623 -330.101788339 -330.101788339 Force two-norm initial, final = 0.307614 2.53478e-06 Force max component initial, final = 0.286581 1.72956e-06 Final line search alpha, max atom move = 1 1.72956e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33269 | 0.33269 | 0.33269 | 0.0 | 84.40 Neigh | 0.012004 | 0.012004 | 0.012004 | 0.0 | 3.05 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 3.04 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.03696 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234221 -330.12823 -330.12823 -147.49295 10.041026 -89.13933 -363.38055 -330.12823 0 1234300 -330.12922 -330.12922 0.87940416 8.4797734 -2.1125451 -3.7290158 -330.12922 0 1234400 -330.12923 -330.12923 0.2828065 0.92684024 0.45700057 -0.53542132 -330.12923 0 1234500 -330.12923 -330.12923 -0.011924568 -0.051169488 0.01201337 0.0033824133 -330.12923 0 1234600 -330.12923 -330.12923 0.013433032 0.085801781 -0.026932116 -0.018570569 -330.12923 0 1234700 -330.12923 -330.12923 -0.0002645602 -0.00043525864 -0.00031048138 -4.794058e-05 -330.12923 0 1234799 -330.12923 -330.12923 3.8091881e-06 1.0792231e-05 -2.6098884e-06 3.2452213e-06 -330.12923 0 Loop time of 0.444277 on 1 procs for 578 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 = -330.128228068 -330.129227534 -330.129227534 Force two-norm initial, final = 0.481954 1.55196e-08 Force max component initial, final = 0.450557 1.33791e-08 Final line search alpha, max atom move = 1 1.33791e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37228 | 0.37228 | 0.37228 | 0.0 | 83.79 Neigh | 0.016137 | 0.016137 | 0.016137 | 0.0 | 3.63 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 3.06 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.04165 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1234799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234799 -330.16463 -330.16463 -182.92511 44.355876 -115.5105 -477.6207 -330.16463 0 1234800 -330.16472 -330.16472 127.71691 242.25942 148.71819 -7.8268741 -330.16472 0 1234900 -330.16637 -330.16637 8.3158827 22.211685 14.279064 -11.543101 -330.16637 0 1235000 -330.16639 -330.16639 1.8971293 4.2024592 5.1827053 -3.6937768 -330.16639 0 1235100 -330.16639 -330.16639 0.52235465 2.1068699 -0.11747047 -0.42233543 -330.16639 0 1235200 -330.16639 -330.16639 0.21638988 0.55340426 0.014683842 0.081081524 -330.16639 0 1235300 -330.16639 -330.16639 0.40229583 0.3762732 0.31667393 0.51394037 -330.16639 0 1235400 -330.16639 -330.16639 0.073232908 -0.013894375 -0.0037697877 0.23736289 -330.16639 0 1235500 -330.16639 -330.16639 0.10140943 -0.15091856 0.29969372 0.15545314 -330.16639 0 1235600 -330.16639 -330.16639 0.011589321 -0.095542739 0.11912326 0.011187436 -330.16639 0 1235700 -330.16639 -330.16639 0.010871066 0.0024957659 -0.012051827 0.04216926 -330.16639 0 1235771 -330.16639 -330.16639 0.0022392813 0.010689335 -0.011812118 0.0078406269 -330.16639 0 Loop time of 0.78477 on 1 procs for 972 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 = -330.16462833 -330.166393429 -330.166393429 Force two-norm initial, final = 0.634549 2.61128e-05 Force max component initial, final = 0.59213 1.46421e-05 Final line search alpha, max atom move = 1 1.46421e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63439 | 0.63439 | 0.63439 | 0.0 | 80.84 Neigh | 0.053702 | 0.053702 | 0.053702 | 0.0 | 6.84 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 3.20 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.12 Other | | 0.07046 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235771 -330.20878 -330.20878 -210.85567 81.545794 -138.98662 -575.12618 -330.20878 0 1235800 -330.21114 -330.21114 -30.872841 -82.090732 9.9797445 -20.507534 -330.21114 0 1235900 -330.21135 -330.21135 -2.256884 -5.1427315 0.21581537 -1.8437357 -330.21135 0 1236000 -330.21136 -330.21136 -0.41723903 -1.3222443 0.2432485 -0.17272128 -330.21136 0 1236100 -330.21136 -330.21136 -0.098110554 -0.41989996 0.13477353 -0.0092052322 -330.21136 0 1236200 -330.21136 -330.21136 -0.0058733977 -0.030779226 0.018943709 -0.0057846763 -330.21136 0 1236300 -330.21136 -330.21136 -0.010243218 -0.037829911 -0.0091853549 0.016285612 -330.21136 0 1236400 -330.21136 -330.21136 -0.0018546952 -0.0089658378 0.0017799447 0.0016218076 -330.21136 0 1236500 -330.21136 -330.21136 -0.00032840919 -0.00041807779 -0.00058519623 1.8046454e-05 -330.21136 0 1236600 -330.21136 -330.21136 -4.745483e-07 -6.3732077e-07 -3.3184633e-07 -4.5447779e-07 -330.21136 0 1236661 -330.21136 -330.21136 1.0600832e-08 -3.4243689e-10 9.3145834e-09 2.283035e-08 -330.21136 0 Loop time of 0.65562 on 1 procs for 890 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 = -330.208776405 -330.21135885 -330.21135885 Force two-norm initial, final = 0.76705 3.67372e-11 Force max component initial, final = 0.7129 2.83029e-11 Final line search alpha, max atom move = 1 2.83029e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54272 | 0.54272 | 0.54272 | 0.0 | 82.78 Neigh | 0.032666 | 0.032666 | 0.032666 | 0.0 | 4.98 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 3.16 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.05863 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 92 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 : 1236661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236661 -330.25778 -330.25778 -233.23787 108.72954 -161.80251 -646.64063 -330.25778 0 1236700 -330.2609 -330.2609 -10.787 -77.271388 -3.2925618 48.202949 -330.2609 0 1236800 -330.26108 -330.26108 2.0986249 -1.2832203 0.88995374 6.6891412 -330.26108 0 1236900 -330.26108 -330.26108 0.63931848 0.47845379 1.3901729 0.049328734 -330.26108 0 1237000 -330.26108 -330.26108 1.1180788 -0.27363174 2.7309716 0.89689656 -330.26108 0 1237100 -330.26108 -330.26108 0.30236941 0.65383674 -0.17976681 0.43303831 -330.26108 0 1237200 -330.26108 -330.26108 0.073828987 0.20484095 0.0051590703 0.011486938 -330.26108 0 1237300 -330.26108 -330.26108 0.021723951 0.012604656 0.022079604 0.030487593 -330.26108 0 1237400 -330.26108 -330.26108 0.00061241098 -0.0048366964 0.010325322 -0.0036513927 -330.26108 0 1237500 -330.26108 -330.26108 -0.00043547725 -8.1342671e-05 -0.001288665 6.3575894e-05 -330.26108 0 1237600 -330.26108 -330.26108 -5.208886e-07 -1.5595132e-05 6.8586445e-07 1.3346602e-05 -330.26108 0 1237700 -330.26108 -330.26108 4.8280529e-08 4.3501608e-08 4.2957391e-08 5.8382587e-08 -330.26108 0 1237800 -330.26108 -330.26108 -2.1440787e-08 -8.4462202e-08 4.6117623e-09 1.552808e-08 -330.26108 0 1237828 -330.26108 -330.26108 -1.5550619e-08 -9.2459998e-09 -1.164836e-08 -2.5757498e-08 -330.26108 0 Loop time of 0.875527 on 1 procs for 1167 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 = -330.257777492 -330.261082465 -330.261082465 Force two-norm initial, final = 0.86624 3.73684e-11 Force max component initial, final = 0.801409 3.19276e-11 Final line search alpha, max atom move = 1 3.19276e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74377 | 0.74377 | 0.74377 | 0.0 | 84.95 Neigh | 0.022154 | 0.022154 | 0.022154 | 0.0 | 2.53 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 3.02 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.03 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.13 Other | | 0.08178 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1237828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237828 -330.30758 -330.30758 -241.0478 125.44909 -176.9073 -671.68521 -330.30758 0 1237900 -330.31116 -330.31116 -14.259352 -8.612044 14.710603 -48.876614 -330.31116 0 1238000 -330.31129 -330.31129 -9.9738407 -3.9327679 -23.124755 -2.8639992 -330.31129 0 1238100 -330.31131 -330.31131 -1.7477475 -1.9652104 -3.7717541 0.49372192 -330.31131 0 1238200 -330.31131 -330.31131 0.94488724 0.35326964 -0.99464558 3.4760377 -330.31131 0 1238300 -330.31131 -330.31131 -0.7326076 -1.39639 -0.51969875 -0.28173402 -330.31131 0 1238400 -330.31131 -330.31131 -0.12622004 -0.25292878 0.018120157 -0.14385151 -330.31131 0 1238500 -330.31131 -330.31131 -0.23059928 -0.15791382 -0.5221007 -0.011783332 -330.31131 0 1238600 -330.31131 -330.31131 -0.029601765 -0.040086049 0.16999723 -0.21871648 -330.31131 0 1238700 -330.31131 -330.31131 -7.0212985e-05 -0.0002374776 -6.7171712e-05 9.4010355e-05 -330.31131 0 1238800 -330.31131 -330.31131 -8.9243098e-05 0.00016806117 -9.1751538e-05 -0.00034403893 -330.31131 0 1238900 -330.31131 -330.31131 2.4773328e-06 5.6014709e-06 -5.6858806e-06 7.5164081e-06 -330.31131 0 1239000 -330.31131 -330.31131 -2.8441887e-08 -2.1387889e-08 -3.6919044e-08 -2.701873e-08 -330.31131 0 1239041 -330.31131 -330.31131 3.9331816e-09 4.4723161e-09 3.492935e-09 3.8342936e-09 -330.31131 0 Loop time of 0.931026 on 1 procs for 1213 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 = -330.307583951 -330.311308441 -330.311308441 Force two-norm initial, final = 0.905046 1.01619e-11 Force max component initial, final = 0.832294 5.53904e-12 Final line search alpha, max atom move = 1 5.53904e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7576 | 0.7576 | 0.7576 | 0.0 | 81.37 Neigh | 0.05915 | 0.05915 | 0.05915 | 0.0 | 6.35 Comm | 0.029393 | 0.029393 | 0.029393 | 0.0 | 3.16 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.12 Other | | 0.08356 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 167 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239041 -330.35271 -330.35271 -229.26979 128.17598 -186.87511 -629.11024 -330.35271 0 1239100 -330.35596 -330.35596 23.986427 -18.671371 52.312838 38.317814 -330.35596 0 1239200 -330.35614 -330.35614 -32.191995 -59.181305 -33.72179 -3.6728894 -330.35614 0 1239300 -330.35616 -330.35616 -0.069151278 0.41232912 -0.11721355 -0.50256941 -330.35616 0 1239400 -330.35616 -330.35616 -0.0062628936 -0.010690686 -0.0090862297 0.00098823484 -330.35616 0 1239500 -330.35616 -330.35616 -0.027924215 -0.077208069 0.074194681 -0.080759257 -330.35616 0 1239600 -330.35616 -330.35616 -0.005165892 -0.0097646933 0.0051254981 -0.010858481 -330.35616 0 1239700 -330.35616 -330.35616 -0.00027875056 0.00045407702 -0.00079407559 -0.00049625313 -330.35616 0 1239800 -330.35616 -330.35616 -8.4542095e-06 0.00032105433 -0.00046230877 0.00011589181 -330.35616 0 1239900 -330.35616 -330.35616 -8.0588409e-07 -7.1403261e-07 -9.6418394e-07 -7.3943572e-07 -330.35616 0 1240000 -330.35616 -330.35616 -6.2433984e-09 -1.1442906e-08 -2.9636407e-09 -4.3236482e-09 -330.35616 0 1240039 -330.35616 -330.35616 5.6994114e-10 1.2168973e-09 7.0607129e-10 -2.1314514e-10 -330.35616 0 Loop time of 0.739511 on 1 procs for 998 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 = -330.352714725 -330.356159231 -330.356159231 Force two-norm initial, final = 0.85731 4.48284e-12 Force max component initial, final = 0.779384 1.50682e-12 Final line search alpha, max atom move = 1 1.50682e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60402 | 0.60402 | 0.60402 | 0.0 | 81.68 Neigh | 0.045418 | 0.045418 | 0.045418 | 0.0 | 6.14 Comm | 0.023555 | 0.023555 | 0.023555 | 0.0 | 3.19 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.12 Other | | 0.06545 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 127 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240039 -330.38571 -330.38571 -188.3433 122.72332 -183.17664 -504.57658 -330.38571 0 1240100 -330.38808 -330.38808 -1.4452023 -0.64740092 -5.9702683 2.2820624 -330.38808 0 1240200 -330.38818 -330.38818 0.43701021 0.76082498 0.64049779 -0.090292119 -330.38818 0 1240300 -330.38818 -330.38818 0.58036965 1.3458642 -0.29316389 0.6884086 -330.38818 0 1240400 -330.38818 -330.38818 0.029617382 -0.045546071 -0.022357139 0.15675536 -330.38818 0 1240500 -330.38818 -330.38818 0.062293254 0.10255438 -0.02444068 0.10876606 -330.38818 0 1240600 -330.38818 -330.38818 0.001440608 0.0003432076 0.00051237442 0.003466242 -330.38818 0 1240700 -330.38818 -330.38818 0.00079279154 0.00081020353 0.0018387401 -0.00027056896 -330.38818 0 1240800 -330.38818 -330.38818 1.7828728e-06 8.2531031e-06 -3.3177532e-06 4.1326847e-07 -330.38818 0 1240874 -330.38818 -330.38818 -3.69351e-08 -5.1277942e-08 5.3394421e-08 -1.1292178e-07 -330.38818 0 Loop time of 0.64389 on 1 procs for 835 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 = -330.385711327 -330.388177241 -330.388177241 Force two-norm initial, final = 0.705801 1.70484e-10 Force max component initial, final = 0.624991 1.39893e-10 Final line search alpha, max atom move = 1 1.39893e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53216 | 0.53216 | 0.53216 | 0.0 | 82.65 Neigh | 0.031078 | 0.031078 | 0.031078 | 0.0 | 4.83 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 3.21 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.12 Other | | 0.05907 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240874 -330.39867 -330.39867 -99.567039 119.15959 -156.61492 -261.24578 -330.39867 0 1240900 -330.39944 -330.39944 -44.863666 -70.897272 -48.456477 -15.237248 -330.39944 0 1241000 -330.39953 -330.39953 3.3004286 6.4154484 5.1306975 -1.6448601 -330.39953 0 1241100 -330.39954 -330.39954 1.477819 0.85989611 0.084036003 3.4895249 -330.39954 0 1241200 -330.39954 -330.39954 0.98064984 2.505237 -1.12542 1.5621325 -330.39954 0 1241300 -330.39954 -330.39954 0.096943969 0.088943963 0.13057316 0.071314781 -330.39954 0 1241400 -330.39954 -330.39954 0.010103456 0.063002945 -0.022655102 -0.010037474 -330.39954 0 1241500 -330.39954 -330.39954 0.0021068413 0.0012871975 0.0043554096 0.00067791673 -330.39954 0 1241538 -330.39954 -330.39954 0.00015461407 0.0010464286 -8.3980485e-05 -0.00049860593 -330.39954 0 Loop time of 0.498807 on 1 procs for 664 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 = -330.398669581 -330.399537472 -330.399537472 Force two-norm initial, final = 0.417866 1.54426e-06 Force max component initial, final = 0.323539 1.29549e-06 Final line search alpha, max atom move = 1 1.29549e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40636 | 0.40636 | 0.40636 | 0.0 | 81.47 Neigh | 0.031339 | 0.031339 | 0.031339 | 0.0 | 6.28 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 3.21 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.11 Other | | 0.04444 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241538 -330.38475 -330.38475 79.325425 154.19532 -102.63508 186.41603 -330.38475 0 1241600 -330.38529 -330.38529 0.68154891 1.4530288 -0.31194799 0.9035659 -330.38529 0 1241700 -330.3853 -330.3853 -5.4988525 -7.9637052 -4.6932653 -3.8395869 -330.3853 0 1241800 -330.38531 -330.38531 -1.1310912 -2.3544495 -0.14342542 -0.89539876 -330.38531 0 1241900 -330.38531 -330.38531 0.42463741 0.36325621 0.24539879 0.66525722 -330.38531 0 1242000 -330.38531 -330.38531 0.71157417 0.24061972 0.87325639 1.0208464 -330.38531 0 1242100 -330.38531 -330.38531 0.035895183 0.076517251 -0.010368846 0.041537145 -330.38531 0 1242200 -330.38531 -330.38531 -0.028293669 0.39753574 0.14173033 -0.62414707 -330.38531 0 1242300 -330.38531 -330.38531 0.0058150892 0.055958843 -0.0086333338 -0.029880242 -330.38531 0 1242400 -330.38531 -330.38531 0.00030095261 -0.0017626184 0.00078358712 0.0018818892 -330.38531 0 1242500 -330.38531 -330.38531 3.3449884e-06 6.2050509e-05 -1.7654629e-05 -3.4360915e-05 -330.38531 0 1242600 -330.38531 -330.38531 3.1669718e-09 -8.6430105e-09 -1.9009291e-09 2.0044855e-08 -330.38531 0 1242675 -330.38531 -330.38531 -2.4837156e-09 -8.1247853e-09 -2.7829986e-08 2.8503624e-08 -330.38531 0 Loop time of 0.809946 on 1 procs for 1137 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 = -330.384748846 -330.385307374 -330.385307374 Force two-norm initial, final = 0.33709 5.65182e-11 Force max component initial, final = 0.230845 3.52955e-11 Final line search alpha, max atom move = 1 3.52955e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69291 | 0.69291 | 0.69291 | 0.0 | 85.55 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 1.75 Comm | 0.024287 | 0.024287 | 0.024287 | 0.0 | 3.00 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.13 Other | | 0.07732 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1242675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242675 -330.34061 -330.34061 308.5847 210.6366 -43.257034 758.37454 -330.34061 0 1242700 -330.34473 -330.34473 3.8644212 -8.4768096 14.965566 5.1045075 -330.34473 0 1242800 -330.34499 -330.34499 -0.51160517 0.76047455 0.6064053 -2.9016954 -330.34499 0 1242900 -330.34499 -330.34499 -0.12699938 -0.21875713 0.3981109 -0.56035192 -330.34499 0 1243000 -330.34499 -330.34499 0.053833417 -0.41801303 0.58465644 -0.0051431641 -330.34499 0 1243100 -330.34499 -330.34499 0.02301591 0.0022023427 -0.20164565 0.26849104 -330.34499 0 1243200 -330.34499 -330.34499 0.018369744 0.0076856154 0.029414868 0.01800875 -330.34499 0 1243300 -330.34499 -330.34499 0.011133692 0.014692713 0.0083230079 0.010385356 -330.34499 0 1243396 -330.34499 -330.34499 0.0013690952 -0.0040813676 0.0084346817 -0.00024602843 -330.34499 0 Loop time of 0.523734 on 1 procs for 721 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340612274 -330.344992861 -330.344992861 Force two-norm initial, final = 1.0126 1.58009e-05 Force max component initial, final = 0.93918 1.04496e-05 Final line search alpha, max atom move = 1 1.04496e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43308 | 0.43308 | 0.43308 | 0.0 | 82.69 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 5.09 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 3.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.12 Other | | 0.04686 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243396 -330.27497 -330.27497 416.60269 175.97426 0.5814651 1073.2523 -330.27497 0 1243400 -330.27852 -330.27852 -494.26541 -1219.8465 -903.81912 640.86945 -330.27852 0 1243500 -330.283 -330.283 -10.536561 -24.902868 3.1379987 -9.8448139 -330.283 0 1243600 -330.28301 -330.28301 0.69587813 0.58374185 0.26984999 1.2340425 -330.28301 0 1243700 -330.28301 -330.28301 0.70327122 2.1236032 -0.65704969 0.6432601 -330.28301 0 1243800 -330.28301 -330.28301 -0.45714111 -0.61140357 -0.49541867 -0.26460109 -330.28301 0 1243900 -330.28301 -330.28301 -0.24888732 -0.4736986 0.032463662 -0.305427 -330.28301 0 1244000 -330.28301 -330.28301 -0.083270435 0.061156047 -0.18800595 -0.1229614 -330.28301 0 1244100 -330.28301 -330.28301 -0.0031787401 0.056680395 -0.032021856 -0.03419476 -330.28301 0 1244200 -330.28301 -330.28301 0.00078116156 0.0019921996 9.6622154e-05 0.00025466291 -330.28301 0 1244300 -330.28301 -330.28301 -4.6039635e-06 0.0001170667 -0.00010541764 -2.5460949e-05 -330.28301 0 1244400 -330.28301 -330.28301 -1.2323818e-07 1.6097887e-06 -2.7349858e-06 7.5548249e-07 -330.28301 0 1244472 -330.28301 -330.28301 -9.2516601e-08 -9.2539909e-08 -8.2469689e-08 -1.025402e-07 -330.28301 0 Loop time of 0.824525 on 1 procs for 1076 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 = -330.274967478 -330.28301429 -330.28301429 Force two-norm initial, final = 1.39938 2.22872e-10 Force max component initial, final = 1.32943 1.26988e-10 Final line search alpha, max atom move = 1 1.26988e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69168 | 0.69168 | 0.69168 | 0.0 | 83.89 Neigh | 0.028009 | 0.028009 | 0.028009 | 0.0 | 3.40 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 3.09 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.12 Other | | 0.07813 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1244472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244472 -330.19693 -330.19693 452.43914 104.66309 28.67884 1223.9755 -330.19693 0 1244500 -330.2064 -330.2064 38.492481 35.645555 39.14804 40.683849 -330.2064 0 1244600 -330.20693 -330.20693 -2.4270886 -2.9145348 -1.9644943 -2.4022368 -330.20693 0 1244700 -330.20695 -330.20695 0.96443862 1.101391 1.8889274 -0.097002564 -330.20695 0 1244800 -330.20695 -330.20695 -0.073992873 0.014469286 -0.22581826 -0.010629643 -330.20695 0 1244900 -330.20695 -330.20695 -0.0023919073 0.0055006193 -0.0053398111 -0.00733653 -330.20695 0 1244931 -330.20695 -330.20695 0.0075728747 0.016982931 0.021529764 -0.015794071 -330.20695 0 Loop time of 0.379996 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.196927517 -330.206946162 -330.206946162 Force two-norm initial, final = 1.58207 3.93539e-05 Force max component initial, final = 1.51657 2.66855e-05 Final line search alpha, max atom move = 1 2.66855e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2965 | 0.2965 | 0.2965 | 0.0 | 78.03 Neigh | 0.035192 | 0.035192 | 0.035192 | 0.0 | 9.26 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 3.45 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.12 Other | | 0.03464 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244931 -330.11354 -330.11354 449.20646 32.644813 42.770999 1272.2036 -330.11354 0 1245000 -330.12392 -330.12392 7.5899148 9.3891985 -15.928268 29.308814 -330.12392 0 1245100 -330.12401 -330.12401 4.0890082 6.1513628 3.7581644 2.3574973 -330.12401 0 1245200 -330.12401 -330.12401 -0.42686401 0.058677708 -0.63421713 -0.70505261 -330.12401 0 1245300 -330.12401 -330.12401 -0.63330112 -0.65566566 -0.49485501 -0.7493827 -330.12401 0 1245400 -330.12401 -330.12401 0.074312259 0.12283739 0.085332381 0.014767003 -330.12401 0 1245485 -330.12401 -330.12401 -0.021349881 -0.023792844 -0.030743818 -0.00951298 -330.12401 0 Loop time of 0.427286 on 1 procs for 554 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113537153 -330.124012393 -330.124012393 Force two-norm initial, final = 1.63912 8.0801e-05 Force max component initial, final = 1.57682 3.81168e-05 Final line search alpha, max atom move = 1 3.81168e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34509 | 0.34509 | 0.34509 | 0.0 | 80.76 Neigh | 0.029633 | 0.029633 | 0.029633 | 0.0 | 6.94 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.47 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.0371 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245485 -330.03044 -330.03044 427.57583 -18.97198 48.066614 1253.6329 -330.03044 0 1245500 -330.03936 -330.03936 -175.70078 63.718013 -395.63977 -195.18058 -330.03936 0 1245600 -330.04029 -330.04029 3.8382934 -3.207424 16.187285 -1.4649812 -330.04029 0 1245700 -330.04031 -330.04031 1.4891906 -0.96601273 2.7020395 2.731545 -330.04031 0 1245800 -330.04031 -330.04031 0.72488704 1.703669 0.68383489 -0.21284279 -330.04031 0 1245900 -330.04031 -330.04031 -0.12526799 -0.082983381 -0.14617164 -0.14664895 -330.04031 0 1246000 -330.04031 -330.04031 -0.012871502 0.0028785846 -0.081600438 0.040107347 -330.04031 0 1246100 -330.04031 -330.04031 0.0023540265 0.0074790157 -0.0021978505 0.0017809143 -330.04031 0 1246200 -330.04031 -330.04031 -0.00014557325 0.00065902802 -0.0042093275 0.0031135798 -330.04031 0 1246300 -330.04031 -330.04031 7.5648843e-08 -1.2446861e-07 -1.4445812e-07 4.9587326e-07 -330.04031 0 1246352 -330.04031 -330.04031 1.7326983e-08 -6.0178536e-08 1.8380047e-07 -7.1640985e-08 -330.04031 0 Loop time of 0.672927 on 1 procs for 867 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 = -330.03044004 -330.040310451 -330.040310451 Force two-norm initial, final = 1.61403 2.56765e-10 Force max component initial, final = 1.5543 2.27947e-10 Final line search alpha, max atom move = 1 2.27947e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55267 | 0.55267 | 0.55267 | 0.0 | 82.13 Neigh | 0.035772 | 0.035772 | 0.035772 | 0.0 | 5.32 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 3.21 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.12 Other | | 0.06189 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246352 -329.95205 -329.95205 404.62793 -37.251152 54.389398 1196.7455 -329.95205 0 1246400 -329.9606 -329.9606 -9.814103 -7.6673578 -9.6552723 -12.119679 -329.9606 0 1246500 -329.96078 -329.96078 0.043033745 1.5820527 -0.39930607 -1.0536453 -329.96078 0 1246600 -329.96079 -329.96079 -1.1385509 -2.5900391 -1.7951613 0.96954752 -329.96079 0 1246700 -329.96079 -329.96079 -0.11805759 0.42091487 -0.3248171 -0.45027055 -329.96079 0 1246800 -329.96079 -329.96079 0.0017493253 0.02117179 -0.0030837803 -0.012840034 -329.96079 0 1246900 -329.96079 -329.96079 -1.2113623e-06 -5.3818389e-07 -9.1097766e-06 6.0138737e-06 -329.96079 0 1247000 -329.96079 -329.96079 8.7867285e-08 -5.7983007e-07 1.0691255e-06 -2.2569353e-07 -329.96079 0 1247100 -329.96079 -329.96079 -8.2481799e-09 1.1345007e-08 1.0942433e-08 -4.703198e-08 -329.96079 0 1247159 -329.96079 -329.96079 1.4735731e-09 -2.4261503e-10 1.5436329e-10 4.5089711e-09 -329.96079 0 Loop time of 0.625043 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 = -329.952045303 -329.960788135 -329.960788135 Force two-norm initial, final = 1.54023 5.8831e-12 Force max component initial, final = 1.48423 5.59112e-12 Final line search alpha, max atom move = 1 5.59112e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51221 | 0.51221 | 0.51221 | 0.0 | 81.95 Neigh | 0.034033 | 0.034033 | 0.034033 | 0.0 | 5.44 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 3.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.13 Other | | 0.0579 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247159 -329.98931 -329.98931 -137.22233 -46.592791 30.776828 -395.85103 -329.98931 0 1247200 -329.9903 -329.9903 22.913897 25.508208 30.988124 12.245357 -329.9903 0 1247300 -329.99034 -329.99034 2.6513273 3.9856868 3.8150273 0.15326788 -329.99034 0 1247400 -329.99034 -329.99034 0.011304162 -0.18451677 0.2088596 0.0095696635 -329.99034 0 1247500 -329.99034 -329.99034 0.017232733 0.00046206215 0.054050681 -0.0028145449 -329.99034 0 1247600 -329.99034 -329.99034 -0.0069598577 -0.0023338618 -0.0062462037 -0.012299508 -329.99034 0 1247700 -329.99034 -329.99034 3.5910307e-05 3.9382532e-05 3.3794797e-05 3.4553593e-05 -329.99034 0 1247800 -329.99034 -329.99034 -1.5092012e-05 -1.6533579e-05 -1.1639136e-05 -1.7103322e-05 -329.99034 0 1247900 -329.99034 -329.99034 -4.0912892e-07 -5.5412027e-07 -2.3450662e-07 -4.3875989e-07 -329.99034 0 1248000 -329.99034 -329.99034 5.3226269e-09 4.2676537e-09 8.496319e-09 3.203908e-09 -329.99034 0 1248032 -329.99034 -329.99034 8.2578402e-09 6.7922904e-09 1.3790537e-08 4.1906936e-09 -329.99034 0 Loop time of 0.633085 on 1 procs for 873 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 = -329.989310938 -329.990337152 -329.990337152 Force two-norm initial, final = 0.512457 2.06909e-11 Force max component initial, final = 0.491102 1.71057e-11 Final line search alpha, max atom move = 1 1.71057e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53261 | 0.53261 | 0.53261 | 0.0 | 84.13 Neigh | 0.020678 | 0.020678 | 0.020678 | 0.0 | 3.27 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 3.02 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.12 Other | | 0.05968 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1248032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248032 -329.91239 -329.91239 356.67313 -53.738272 54.056502 1069.7012 -329.91239 0 1248100 -329.91922 -329.91922 15.615501 31.497807 30.406018 -15.057322 -329.91922 0 1248200 -329.9193 -329.9193 1.4789946 1.9936622 1.6129915 0.83033019 -329.9193 0 1248300 -329.9193 -329.9193 1.0199344 0.57734183 0.649773 1.8326884 -329.9193 0 1248400 -329.9193 -329.9193 0.51424282 0.26664084 0.69819914 0.57788847 -329.9193 0 1248500 -329.9193 -329.9193 0.0082222731 0.0083518018 0.0039144938 0.012400524 -329.9193 0 1248600 -329.9193 -329.9193 0.0067164521 0.011825854 -0.020901389 0.029224892 -329.9193 0 1248700 -329.9193 -329.9193 0.0034406972 0.0059238877 0.002615301 0.0017829028 -329.9193 0 1248778 -329.9193 -329.9193 -1.1534128e-05 -1.0929156e-05 -1.073521e-05 -1.2938019e-05 -329.9193 0 Loop time of 0.516718 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912390202 -329.919299622 -329.919299622 Force two-norm initial, final = 1.37755 1.65299e-07 Force max component initial, final = 1.32694 3.58952e-08 Final line search alpha, max atom move = 1 3.58952e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42906 | 0.42906 | 0.42906 | 0.0 | 83.03 Neigh | 0.025656 | 0.025656 | 0.025656 | 0.0 | 4.97 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 3.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.0453 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1248778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248778 -329.85211 -329.85211 318.2719 -49.75546 53.227104 951.34405 -329.85211 0 1248800 -329.85708 -329.85708 -6.2464612 -34.273696 41.319942 -25.785629 -329.85708 0 1248900 -329.85741 -329.85741 -1.0063075 -3.5015318 -1.6201542 2.1027636 -329.85741 0 1249000 -329.85742 -329.85742 0.43455712 0.33981035 -0.10884216 1.0727032 -329.85742 0 1249100 -329.85742 -329.85742 0.69971619 1.0446473 1.1144426 -0.059941274 -329.85742 0 1249200 -329.85742 -329.85742 -0.0034986372 0.012664366 0.028434596 -0.051594874 -329.85742 0 1249282 -329.85742 -329.85742 -0.0021548543 0.0019151296 -0.0035292466 -0.004850446 -329.85742 0 Loop time of 0.372769 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852105758 -329.85741638 -329.85741638 Force two-norm initial, final = 1.22446 1.34671e-05 Force max component initial, final = 1.18045 6.0178e-06 Final line search alpha, max atom move = 1 6.0178e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2947 | 0.2947 | 0.2947 | 0.0 | 79.06 Neigh | 0.033886 | 0.033886 | 0.033886 | 0.0 | 9.09 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 3.24 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.11 Other | | 0.0316 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249282 -329.80183 -329.80183 260.97992 -58.272384 41.157384 800.05475 -329.80183 0 1249300 -329.80512 -329.80512 40.557078 9.3220867 28.718866 83.630281 -329.80512 0 1249400 -329.80554 -329.80554 10.083688 3.8217335 16.297118 10.132212 -329.80554 0 1249500 -329.80555 -329.80555 0.75740749 3.5804049 -0.71380376 -0.59437863 -329.80555 0 1249600 -329.80555 -329.80555 0.78241883 1.2939797 1.4792598 -0.42598299 -329.80555 0 1249700 -329.80555 -329.80555 -0.0083104758 -0.0017656888 -0.0069279797 -0.016237759 -329.80555 0 1249752 -329.80555 -329.80555 0.0049437754 0.0052508966 0.006208652 0.0033717775 -329.80555 0 Loop time of 0.344332 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 = -329.801827211 -329.805547016 -329.805547016 Force two-norm initial, final = 1.03036 1.44022e-05 Force max component initial, final = 0.99299 7.70746e-06 Final line search alpha, max atom move = 1 7.70746e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27246 | 0.27246 | 0.27246 | 0.0 | 79.13 Neigh | 0.031512 | 0.031512 | 0.031512 | 0.0 | 9.15 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 3.26 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.11 Other | | 0.02866 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249752 -329.76135 -329.76135 205.17527 -54.44534 32.239375 637.73178 -329.76135 0 1249800 -329.76365 -329.76365 3.0858982 0.51155081 13.965078 -5.2189344 -329.76365 0 1249900 -329.76369 -329.76369 -1.8058934 -11.32491 1.2597666 4.6474629 -329.76369 0 1250000 -329.76369 -329.76369 0.31481824 0.53374541 0.23800225 0.17270705 -329.76369 0 1250100 -329.76369 -329.76369 0.23679682 0.28255703 0.19821245 0.22962098 -329.76369 0 1250200 -329.76369 -329.76369 0.0077349201 -0.013870928 -0.093769417 0.13084511 -329.76369 0 1250300 -329.76369 -329.76369 6.1351686e-05 0.00017032227 4.3709004e-05 -2.9976213e-05 -329.76369 0 1250400 -329.76369 -329.76369 2.1281166e-06 -1.308369e-05 -1.6483508e-05 3.5951548e-05 -329.76369 0 1250500 -329.76369 -329.76369 2.2066648e-07 2.2319332e-07 2.4370265e-07 1.9510348e-07 -329.76369 0 1250548 -329.76369 -329.76369 -4.755725e-08 -5.4592848e-09 -8.1405359e-08 -5.5807106e-08 -329.76369 0 Loop time of 0.581983 on 1 procs for 796 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 = -329.761351241 -329.763691235 -329.763691235 Force two-norm initial, final = 0.8217 1.31012e-10 Force max component initial, final = 0.791698 1.01075e-10 Final line search alpha, max atom move = 1 1.01075e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48618 | 0.48618 | 0.48618 | 0.0 | 83.54 Neigh | 0.024002 | 0.024002 | 0.024002 | 0.0 | 4.12 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.03 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.14 Other | | 0.05318 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250548 -329.73064 -329.73064 155.20239 -31.363618 23.832832 473.13796 -329.73064 0 1250600 -329.73191 -329.73191 -0.13705231 -3.1489302 2.9388078 -0.20103464 -329.73191 0 1250700 -329.73193 -329.73193 -0.00446164 -0.99070805 0.80564933 0.1716738 -329.73193 0 1250800 -329.73193 -329.73193 -0.45658382 -0.96614956 -0.18863322 -0.21496866 -329.73193 0 1250900 -329.73193 -329.73193 -0.041997948 0.029601037 0.014750317 -0.1703452 -329.73193 0 1251000 -329.73193 -329.73193 0.070101319 -0.050258833 0.030959955 0.22960284 -329.73193 0 1251100 -329.73193 -329.73193 0.0021430695 0.0022559863 0.0012167526 0.0029564695 -329.73193 0 1251200 -329.73193 -329.73193 0.0010785874 0.0013531888 0.00017731925 0.001705254 -329.73193 0 1251211 -329.73193 -329.73193 0.00057674291 0.00065697982 0.00034230254 0.00073094637 -329.73193 0 Loop time of 0.469533 on 1 procs for 663 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 = -329.730635938 -329.731934826 -329.731934826 Force two-norm initial, final = 0.608703 1.44132e-06 Force max component initial, final = 0.587467 9.07521e-07 Final line search alpha, max atom move = 1 9.07521e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3915 | 0.3915 | 0.3915 | 0.0 | 83.38 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 4.39 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 3.14 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.12 Other | | 0.04199 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251211 -329.71025 -329.71025 109.01744 0.6598307 15.841117 310.55137 -329.71025 0 1251300 -329.71081 -329.71081 16.777252 12.535343 22.985762 14.810651 -329.71081 0 1251400 -329.71082 -329.71082 -0.94407214 -0.13940991 -1.3635836 -1.3292229 -329.71082 0 1251500 -329.71082 -329.71082 -0.1275496 -0.011308406 -0.18129074 -0.19004967 -329.71082 0 1251600 -329.71082 -329.71082 -0.20996756 -0.19133621 -0.20800967 -0.23055681 -329.71082 0 1251700 -329.71082 -329.71082 0.065380479 0.0022690229 0.030758289 0.16311412 -329.71082 0 1251710 -329.71082 -329.71082 0.054086096 0.058070266 0.050909326 0.053278696 -329.71082 0 Loop time of 0.36432 on 1 procs for 499 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 = -329.71025151 -329.710821655 -329.710821655 Force two-norm initial, final = 0.398858 0.000129533 Force max component initial, final = 0.385644 7.21197e-05 Final line search alpha, max atom move = 1 7.21197e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30199 | 0.30199 | 0.30199 | 0.0 | 82.89 Neigh | 0.018075 | 0.018075 | 0.018075 | 0.0 | 4.96 Comm | 0.011121 | 0.011121 | 0.011121 | 0.0 | 3.05 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.11 Other | | 0.03264 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1251710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251710 -329.70093 -329.70093 53.893132 12.606724 7.1233147 141.94936 -329.70093 0 1251800 -329.70106 -329.70106 3.9480696 6.7723837 2.0414536 3.0303716 -329.70106 0 1251900 -329.70106 -329.70106 -0.03123495 -0.22209389 0.16389605 -0.035507003 -329.70106 0 1252000 -329.70106 -329.70106 0.11881863 0.0013358442 0.21076419 0.14435586 -329.70106 0 1252100 -329.70106 -329.70106 0.00017561057 -0.0033208115 0.0059583881 -0.0021107449 -329.70106 0 1252200 -329.70106 -329.70106 0.0020041201 0.0016540687 0.0034145305 0.00094376106 -329.70106 0 1252300 -329.70106 -329.70106 0.0016808008 0.0010026573 -0.0033303716 0.0073701166 -329.70106 0 1252400 -329.70106 -329.70106 -0.0020674075 -0.0056844795 0.00016395492 -0.00068169779 -329.70106 0 1252500 -329.70106 -329.70106 4.4788993e-07 4.5290737e-06 5.4570179e-06 -8.6424218e-06 -329.70106 0 1252600 -329.70106 -329.70106 -3.7068847e-08 3.5954048e-08 -1.5302849e-07 5.8679034e-09 -329.70106 0 1252612 -329.70106 -329.70106 -8.3831059e-09 -3.3550809e-08 -3.098934e-09 1.1500425e-08 -329.70106 0 Loop time of 0.618216 on 1 procs for 902 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 = -329.700929376 -329.701060958 -329.701060958 Force two-norm initial, final = 0.183491 4.61878e-11 Force max component initial, final = 0.17629 4.16693e-11 Final line search alpha, max atom move = 1 4.16693e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53104 | 0.53104 | 0.53104 | 0.0 | 85.90 Neigh | 0.011097 | 0.011097 | 0.011097 | 0.0 | 1.80 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.94 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.11 Other | | 0.05697 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252612 -329.703 -329.703 -11.461662 -2.3914304 -1.4069623 -30.586593 -329.703 0 1252700 -329.70302 -329.70302 1.0339235 0.40558137 0.054390721 2.6417984 -329.70302 0 1252800 -329.70302 -329.70302 0.56358859 1.2813088 0.65347538 -0.24401841 -329.70302 0 1252900 -329.70302 -329.70302 0.3156061 -0.044250858 0.61776261 0.37330653 -329.70302 0 1253000 -329.70302 -329.70302 0.32872086 0.32352017 0.28082055 0.38182186 -329.70302 0 1253100 -329.70302 -329.70302 0.090017414 0.051798032 0.097923427 0.12033078 -329.70302 0 1253200 -329.70302 -329.70302 0.0093967137 -0.0014300635 -0.0073836362 0.037003841 -329.70302 0 1253300 -329.70302 -329.70302 0.0017608217 0.00083377388 -0.0094598648 0.013908556 -329.70302 0 1253400 -329.70302 -329.70302 -3.0362433e-07 2.6376181e-06 6.4837538e-08 -3.6133286e-06 -329.70302 0 1253500 -329.70302 -329.70302 9.5640503e-08 -2.335368e-08 5.6372163e-08 2.5390303e-07 -329.70302 0 1253600 -329.70302 -329.70302 -4.2210943e-09 -1.1841014e-08 7.567263e-09 -8.389532e-09 -329.70302 0 1253629 -329.70302 -329.70302 4.2032238e-09 -2.1143821e-09 1.4422843e-08 3.0121036e-10 -329.70302 0 Loop time of 0.808458 on 1 procs for 1017 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 = -329.702996252 -329.703016179 -329.703016179 Force two-norm initial, final = 0.0424038 1.93651e-11 Force max component initial, final = 0.0379881 1.79127e-11 Final line search alpha, max atom move = 1 1.79127e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69612 | 0.69612 | 0.69612 | 0.0 | 86.10 Neigh | 0.003844 | 0.003844 | 0.003844 | 0.0 | 0.48 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 2.87 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.12 Other | | 0.08409 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253629 -329.71631 -329.71631 -72.664938 -10.628435 -9.1746382 -198.19174 -329.71631 0 1253700 -329.71656 -329.71656 -1.0147553 -0.66637596 -0.03988053 -2.3380093 -329.71656 0 1253800 -329.71656 -329.71656 -0.81329398 -0.51649376 -1.5238511 -0.39953702 -329.71656 0 1253900 -329.71656 -329.71656 -0.79425043 -1.0605073 0.19312384 -1.5153679 -329.71656 0 1254000 -329.71656 -329.71656 -0.019812331 0.060515125 0.12886277 -0.24881489 -329.71656 0 1254100 -329.71656 -329.71656 -0.0026077642 -0.026521326 -0.067219141 0.085917175 -329.71656 0 1254138 -329.71656 -329.71656 0.00021434501 0.0006396921 0.002083773 -0.0020804301 -329.71656 0 Loop time of 0.428294 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.716311468 -329.716561512 -329.716561512 Force two-norm initial, final = 0.255462 9.04344e-06 Force max component initial, final = 0.246149 2.80561e-06 Final line search alpha, max atom move = 1 2.80561e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35944 | 0.35944 | 0.35944 | 0.0 | 83.92 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 3.13 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 3.06 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.12 Other | | 0.04171 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1254138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254138 -329.74034 -329.74034 -118.68612 9.5258492 -16.091005 -349.49321 -329.74034 0 1254200 -329.74108 -329.74108 -7.6473221 0.21465204 -19.658618 -3.4979999 -329.74108 0 1254300 -329.74111 -329.74111 -1.4480407 -2.3427712 -0.92516544 -1.0761853 -329.74111 0 1254400 -329.74111 -329.74111 -0.57207704 0.26782907 -0.44041796 -1.5436422 -329.74111 0 1254500 -329.74111 -329.74111 -0.10185649 0.38554758 -0.59002378 -0.10109327 -329.74111 0 1254600 -329.74111 -329.74111 0.24888146 0.61079536 0.046462686 0.089386346 -329.74111 0 1254700 -329.74111 -329.74111 -0.087402421 -0.050819316 -0.089487752 -0.1219002 -329.74111 0 1254800 -329.74111 -329.74111 -0.072491162 -0.051468951 -0.14724846 -0.018756074 -329.74111 0 1254900 -329.74111 -329.74111 -0.0037832567 -0.0051618211 -0.0047574482 -0.0014305008 -329.74111 0 1254988 -329.74111 -329.74111 -3.6750853e-05 -7.3955702e-05 -6.0250701e-05 2.3953843e-05 -329.74111 0 Loop time of 0.730771 on 1 procs for 850 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 = -329.740341186 -329.741106916 -329.741106916 Force two-norm initial, final = 0.449358 2.06372e-07 Force max component initial, final = 0.434032 9.18327e-08 Final line search alpha, max atom move = 1 9.18327e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59754 | 0.59754 | 0.59754 | 0.0 | 81.77 Neigh | 0.041922 | 0.041922 | 0.041922 | 0.0 | 5.74 Comm | 0.022868 | 0.022868 | 0.022868 | 0.0 | 3.13 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Other | | 0.06739 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254988 -329.77439 -329.77439 -158.99889 36.788138 -23.25875 -490.52607 -329.77439 0 1255000 -329.77577 -329.77577 16.586041 26.872784 49.716391 -26.831054 -329.77577 0 1255100 -329.77592 -329.77592 2.2461844 5.7505145 3.8078986 -2.8198599 -329.77592 0 1255200 -329.77593 -329.77593 -0.015983994 0.073322482 -0.027865641 -0.093408824 -329.77593 0 1255300 -329.77593 -329.77593 -0.072799015 -0.03795965 -0.022649764 -0.15778763 -329.77593 0 1255317 -329.77593 -329.77593 0.048348511 0.094519379 0.026132662 0.024393493 -329.77593 0 Loop time of 0.290605 on 1 procs for 329 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774392605 -329.775927986 -329.775927986 Force two-norm initial, final = 0.631832 0.000145754 Force max component initial, final = 0.609115 0.000117346 Final line search alpha, max atom move = 1 0.000117346 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23238 | 0.23238 | 0.23238 | 0.0 | 79.97 Neigh | 0.02148 | 0.02148 | 0.02148 | 0.0 | 7.39 Comm | 0.0093534 | 0.0093534 | 0.0093534 | 0.0 | 3.22 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.12 Other | | 0.02697 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255317 -329.81816 -329.81816 -204.18769 47.678399 -30.306626 -629.93483 -329.81816 0 1255400 -329.82066 -329.82066 -10.497611 0.18713807 -16.85097 -14.829001 -329.82066 0 1255500 -329.82076 -329.82076 3.9975591 6.5897315 -0.72673391 6.1296797 -329.82076 0 1255600 -329.82076 -329.82076 0.18331567 0.69488378 -0.20470887 0.059772106 -329.82076 0 1255700 -329.82076 -329.82076 0.038344838 -0.048565082 0.32207675 -0.15847716 -329.82076 0 1255800 -329.82076 -329.82076 0.10360494 0.066304701 0.04884453 0.1956656 -329.82076 0 1255900 -329.82076 -329.82076 -0.059611404 -0.059205146 -0.060076 -0.059553067 -329.82076 0 1256000 -329.82076 -329.82076 -0.047350333 0.015270822 -0.021183527 -0.13613829 -329.82076 0 1256100 -329.82076 -329.82076 0.0024031009 0.0027653085 0.002353986 0.0020900083 -329.82076 0 1256126 -329.82076 -329.82076 1.0602552e-05 9.568903e-05 -0.0003813034 0.00031742203 -329.82076 0 Loop time of 0.696299 on 1 procs for 809 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.818164941 -329.820763495 -329.820763495 Force two-norm initial, final = 0.811178 6.3146e-07 Force max component initial, final = 0.782119 4.73337e-07 Final line search alpha, max atom move = 1 4.73337e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56305 | 0.56305 | 0.56305 | 0.0 | 80.86 Neigh | 0.045853 | 0.045853 | 0.045853 | 0.0 | 6.59 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 3.21 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.12 Other | | 0.06406 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256126 -329.87198 -329.87198 -254.82645 40.38814 -37.940749 -766.92673 -329.87198 0 1256200 -329.87591 -329.87591 10.698705 0.99024707 15.325047 15.78082 -329.87591 0 1256300 -329.87594 -329.87594 0.91535205 1.1523419 0.52099338 1.0727209 -329.87594 0 1256400 -329.87594 -329.87594 -0.024687545 -0.032939555 -0.036449791 -0.0046732884 -329.87594 0 1256500 -329.87594 -329.87594 0.026611385 0.030199336 0.18404622 -0.1344114 -329.87594 0 1256600 -329.87594 -329.87594 0.0035876646 0.010242639 0.015148767 -0.014628412 -329.87594 0 1256700 -329.87594 -329.87594 0.00013390146 2.7204884e-05 0.00016685065 0.00020764885 -329.87594 0 1256800 -329.87594 -329.87594 -0.00021610829 -0.00025531864 -0.00019305496 -0.00019995128 -329.87594 0 1256824 -329.87594 -329.87594 1.3843524e-05 6.8454774e-05 3.2807251e-06 -3.0204926e-05 -329.87594 0 Loop time of 0.569669 on 1 procs for 698 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 = -329.871976026 -329.875944541 -329.875944541 Force two-norm initial, final = 0.985976 9.73907e-08 Force max component initial, final = 0.952031 8.49468e-08 Final line search alpha, max atom move = 1 8.49468e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45578 | 0.45578 | 0.45578 | 0.0 | 80.01 Neigh | 0.04416 | 0.04416 | 0.04416 | 0.0 | 7.75 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.11 Other | | 0.05078 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256824 -329.93626 -329.93626 -300.34245 32.117459 -43.930096 -889.2147 -329.93626 0 1256900 -329.94169 -329.94169 8.942214 -10.983008 14.699506 23.110143 -329.94169 0 1257000 -329.94175 -329.94175 -2.4698481 1.1896346 -3.8111415 -4.7880376 -329.94175 0 1257100 -329.94175 -329.94175 -0.96070772 0.56743336 -1.6895034 -1.7600531 -329.94175 0 1257200 -329.94175 -329.94175 0.65020141 -1.0974037 2.7573871 0.29062079 -329.94175 0 1257300 -329.94175 -329.94175 -0.013144829 0.21621935 -0.071218521 -0.18443532 -329.94175 0 1257400 -329.94175 -329.94175 -0.34127033 -0.29385993 -0.36906213 -0.36088892 -329.94175 0 1257500 -329.94175 -329.94175 -0.0029063241 0.0256855 -0.0063373305 -0.028067142 -329.94175 0 1257588 -329.94175 -329.94175 -2.1155797e-05 -7.9857141e-05 -4.4174226e-05 6.0563975e-05 -329.94175 0 Loop time of 0.611467 on 1 procs for 764 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 = -329.936260741 -329.941751274 -329.941751274 Force two-norm initial, final = 1.14238 6.1614e-07 Force max component initial, final = 1.10357 1.1262e-07 Final line search alpha, max atom move = 1 1.1262e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48909 | 0.48909 | 0.48909 | 0.0 | 79.99 Neigh | 0.048633 | 0.048633 | 0.048633 | 0.0 | 7.95 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 3.21 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.05328 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257588 -330.0103 -330.0103 -332.45025 31.887002 -49.132251 -980.10551 -330.0103 0 1257600 -330.01636 -330.01636 60.043194 12.176868 205.68549 -37.732775 -330.01636 0 1257700 -330.01717 -330.01717 -3.6653315 -13.421824 2.777679 -0.35184996 -330.01717 0 1257800 -330.01718 -330.01718 -0.56136368 0.066521723 -0.84415451 -0.90645826 -330.01718 0 1257900 -330.01718 -330.01718 -0.34852241 -0.27232027 -0.85425294 0.081005995 -330.01718 0 1258000 -330.01718 -330.01718 -0.042418448 0.00043492303 -0.015571653 -0.11211861 -330.01718 0 1258100 -330.01718 -330.01718 0.0029577209 0.018574173 0.0088152941 -0.018516304 -330.01718 0 1258200 -330.01718 -330.01718 0.041963911 0.075090072 0.11782817 -0.06702651 -330.01718 0 1258300 -330.01718 -330.01718 0.000934374 -0.0034672558 -0.0036713023 0.0099416801 -330.01718 0 1258400 -330.01718 -330.01718 -0.0029596558 -0.002895254 -0.0039028721 -0.0020808412 -330.01718 0 1258500 -330.01718 -330.01718 -5.8964766e-05 -0.00012150452 8.6650449e-06 -6.4054822e-05 -330.01718 0 1258600 -330.01718 -330.01718 -2.1978474e-08 -5.4611441e-08 4.0007596e-08 -5.1331578e-08 -330.01718 0 1258700 -330.01718 -330.01718 6.9568193e-09 5.3847268e-08 -9.4742449e-08 6.1765639e-08 -330.01718 0 1258739 -330.01718 -330.01718 2.8616633e-09 8.9289502e-09 8.5861327e-09 -8.9300929e-09 -330.01718 0 Loop time of 0.835135 on 1 procs for 1151 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.010297411 -330.017183947 -330.017183947 Force two-norm initial, final = 1.25952 3.55951e-11 Force max component initial, final = 1.21603 1.10817e-11 Final line search alpha, max atom move = 1 1.10817e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70337 | 0.70337 | 0.70337 | 0.0 | 84.22 Neigh | 0.030178 | 0.030178 | 0.030178 | 0.0 | 3.61 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 3.01 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.12 Other | | 0.07527 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1258739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258739 -330.09132 -330.09132 -340.75924 40.163241 -44.179824 -1018.2611 -330.09132 0 1258800 -330.09912 -330.09912 -10.395343 6.1151897 -20.527572 -16.773647 -330.09912 0 1258900 -330.09919 -330.09919 -0.25076831 -0.13714239 -1.7197838 1.1046212 -330.09919 0 1259000 -330.09919 -330.09919 -1.122645 0.16044446 -0.60948412 -2.9188954 -330.09919 0 1259100 -330.09919 -330.09919 -0.24386214 -0.072239417 -0.072281755 -0.58706524 -330.09919 0 1259200 -330.09919 -330.09919 -0.096612561 0.033964986 -0.24200123 -0.081801437 -330.09919 0 1259300 -330.09919 -330.09919 0.096085902 0.136257 0.037821182 0.11417952 -330.09919 0 1259400 -330.09919 -330.09919 -6.7172458e-05 -0.0099888148 0.014320467 -0.00453317 -330.09919 0 1259500 -330.09919 -330.09919 -0.0011127616 0.0041150577 -0.0054155039 -0.0020378386 -330.09919 0 1259512 -330.09919 -330.09919 -2.6625589e-05 7.8236894e-05 -2.6786388e-05 -0.00013132727 -330.09919 0 Loop time of 0.577511 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.091323263 -330.09919148 -330.09919148 Force two-norm initial, final = 1.3105 9.16756e-07 Force max component initial, final = 1.26299 2.07178e-07 Final line search alpha, max atom move = 1 2.07178e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47927 | 0.47927 | 0.47927 | 0.0 | 82.99 Neigh | 0.028298 | 0.028298 | 0.028298 | 0.0 | 4.90 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 3.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.12 Other | | 0.05144 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1259512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259512 -330.17449 -330.17449 -344.78099 23.251392 -45.214906 -1012.3795 -330.17449 0 1259600 -330.18265 -330.18265 -8.4876704 -6.4647387 -4.5962458 -14.402027 -330.18265 0 1259700 -330.18276 -330.18276 -1.0709743 -2.6854522 -3.8130171 3.2855465 -330.18276 0 1259800 -330.18276 -330.18276 -1.2613962 -1.9979968 1.3316397 -3.1178314 -330.18276 0 1259900 -330.18276 -330.18276 0.01101354 0.027101424 0.0090242807 -0.0030850834 -330.18276 0 1260000 -330.18276 -330.18276 0.034638799 0.014076522 0.065003217 0.024836657 -330.18276 0 1260100 -330.18276 -330.18276 0.0039373275 8.7164265e-06 0.0057900093 0.0060132569 -330.18276 0 1260200 -330.18276 -330.18276 0.0018933636 -0.01050237 0.019833063 -0.003650602 -330.18276 0 1260300 -330.18276 -330.18276 -3.9037637e-05 4.6059295e-05 0.00019116228 -0.00035433448 -330.18276 0 1260400 -330.18276 -330.18276 2.3774257e-06 -1.0289113e-05 3.7775349e-05 -2.0353958e-05 -330.18276 0 1260500 -330.18276 -330.18276 9.101052e-08 6.4508573e-08 7.8490854e-08 1.3003213e-07 -330.18276 0 1260523 -330.18276 -330.18276 -2.4503855e-07 -2.6057464e-07 -2.412627e-07 -2.3327829e-07 -330.18276 0 Loop time of 0.782072 on 1 procs for 1011 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 = -330.174489765 -330.182763063 -330.182763063 Force two-norm initial, final = 1.30456 5.2826e-10 Force max component initial, final = 1.25532 3.22926e-10 Final line search alpha, max atom move = 1 3.22926e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65408 | 0.65408 | 0.65408 | 0.0 | 83.63 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 3.94 Comm | 0.023456 | 0.023456 | 0.023456 | 0.0 | 3.00 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.12 Other | | 0.07263 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1260523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260523 -330.25374 -330.25374 -332.94405 -12.363459 -40.436747 -946.03195 -330.25374 0 1260600 -330.2615 -330.2615 58.427692 22.065566 43.922799 109.29471 -330.2615 0 1260700 -330.2616 -330.2616 -0.71359921 -2.6013062 1.192318 -0.73180953 -330.2616 0 1260800 -330.2616 -330.2616 -0.13295752 -0.022159381 -0.16068316 -0.21603002 -330.2616 0 1260900 -330.2616 -330.2616 0.18750703 0.21935154 0.37574627 -0.032576723 -330.2616 0 1261000 -330.2616 -330.2616 0.085113938 0.14725072 0.028109213 0.079981882 -330.2616 0 1261068 -330.2616 -330.2616 0.024445542 0.017507323 0.035550008 0.020279296 -330.2616 0 Loop time of 0.446359 on 1 procs for 545 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 = -330.253741214 -330.261599017 -330.261599017 Force two-norm initial, final = 1.22107 5.96434e-05 Force max component initial, final = 1.17271 4.40564e-05 Final line search alpha, max atom move = 1 4.40564e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36206 | 0.36206 | 0.36206 | 0.0 | 81.11 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 6.53 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.13 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.04054 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1261068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261068 -330.32202 -330.32202 -301.1405 -61.178137 -30.471183 -811.77219 -330.32202 0 1261100 -330.32821 -330.32821 -98.876556 -34.011824 -97.754893 -164.86295 -330.32821 0 1261200 -330.32842 -330.32842 0.77589761 2.0940127 1.7983561 -1.5646759 -330.32842 0 1261300 -330.32842 -330.32842 0.51057759 0.3486887 0.0064912881 1.1765528 -330.32842 0 1261400 -330.32842 -330.32842 0.83992332 -0.27578185 1.58923 1.2063218 -330.32842 0 1261500 -330.32842 -330.32842 -0.031971888 -0.06256829 0.023689197 -0.057036571 -330.32842 0 1261600 -330.32842 -330.32842 -0.01210124 0.0022850095 -0.018677631 -0.019911099 -330.32842 0 1261700 -330.32842 -330.32842 -0.0027914349 -0.0026057387 -0.0056516175 -0.00011694864 -330.32842 0 1261800 -330.32842 -330.32842 -0.00015788372 -0.0017977778 0.0014051012 -8.0974504e-05 -330.32842 0 1261900 -330.32842 -330.32842 -6.8234686e-08 -4.8990671e-08 -8.2914712e-08 -7.2798674e-08 -330.32842 0 1261989 -330.32842 -330.32842 -5.3312197e-09 -5.7575553e-09 -9.6350237e-09 -6.0108005e-10 -330.32842 0 Loop time of 0.717606 on 1 procs for 921 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 = -330.322024146 -330.328424033 -330.328424033 Force two-norm initial, final = 1.05191 1.87948e-11 Force max component initial, final = 1.006 1.1937e-11 Final line search alpha, max atom move = 1 1.1937e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59697 | 0.59697 | 0.59697 | 0.0 | 83.19 Neigh | 0.03306 | 0.03306 | 0.03306 | 0.0 | 4.61 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.06481 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261989 -330.37193 -330.37193 -224.92237 -96.140623 -6.1135259 -572.51296 -330.37193 0 1262000 -330.37501 -330.37501 -41.830406 121.20952 -99.899229 -146.80151 -330.37501 0 1262100 -330.37558 -330.37558 -9.1193917 4.0302403 -7.3531458 -24.03527 -330.37558 0 1262200 -330.3756 -330.3756 -0.71928754 0.76960572 -1.2706257 -1.6568426 -330.3756 0 1262300 -330.37561 -330.37561 -0.74480361 -0.47200335 0.00056531749 -1.7629728 -330.37561 0 1262400 -330.37561 -330.37561 -0.39246823 -0.31461658 -0.24292568 -0.61986244 -330.37561 0 1262500 -330.37561 -330.37561 0.0081654223 0.020031572 -0.010761135 0.01522583 -330.37561 0 1262600 -330.37561 -330.37561 0.044341542 0.085988185 0.0053970386 0.041639403 -330.37561 0 1262700 -330.37561 -330.37561 -0.082236949 -0.099890782 -0.083230078 -0.063589987 -330.37561 0 1262745 -330.37561 -330.37561 -9.8819405e-05 -8.971094e-06 -0.0016395691 0.001352082 -330.37561 0 Loop time of 0.747523 on 1 procs for 756 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371930235 -330.37560591 -330.37560591 Force two-norm initial, final = 0.750552 2.7685e-06 Force max component initial, final = 0.70931 2.03077e-06 Final line search alpha, max atom move = 1 2.03077e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61122 | 0.61122 | 0.61122 | 0.0 | 81.77 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 4.86 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 2.66 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.07914 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262745 -330.39715 -330.39715 -91.284106 -95.111824 38.027489 -216.76798 -330.39715 0 1262800 -330.39787 -330.39787 -3.6224416 -11.151429 -0.62214355 0.90624759 -330.39787 0 1262900 -330.3979 -330.3979 -1.3197858 -5.4150481 -0.36134482 1.8170357 -330.3979 0 1263000 -330.3979 -330.3979 -1.3172698 -1.9691109 -1.4478366 -0.53486179 -330.3979 0 1263100 -330.3979 -330.3979 -0.029072551 0.019456146 -0.0027257656 -0.10394803 -330.3979 0 1263200 -330.3979 -330.3979 0.040713186 0.047006301 0.052484161 0.022649095 -330.3979 0 1263300 -330.3979 -330.3979 0.015630515 0.029048118 0.011013043 0.0068303837 -330.3979 0 1263400 -330.3979 -330.3979 0.016894706 0.023736142 0.0036152081 0.023332768 -330.3979 0 1263443 -330.3979 -330.3979 -0.0027733373 -0.0023755045 -0.0040362152 -0.0019082922 -330.3979 0 Loop time of 0.671184 on 1 procs for 698 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 = -330.397154781 -330.397903527 -330.397903527 Force two-norm initial, final = 0.311577 9.62111e-06 Force max component initial, final = 0.268506 4.99864e-06 Final line search alpha, max atom move = 1 4.99864e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54167 | 0.54167 | 0.54167 | 0.0 | 80.70 Neigh | 0.047194 | 0.047194 | 0.047194 | 0.0 | 7.03 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 2.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.11 Other | | 0.06195 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263443 -330.39406 -330.39406 92.841428 -72.24168 107.21672 243.54925 -330.39406 0 1263500 -330.39466 -330.39466 3.2395654 5.4834309 1.6608963 2.5743689 -330.39466 0 1263600 -330.39467 -330.39467 -0.22661778 0.50702067 -0.74395617 -0.44291785 -330.39467 0 1263700 -330.39467 -330.39467 -0.21902239 0.049034329 -0.42357459 -0.28252692 -330.39467 0 1263800 -330.39467 -330.39467 -0.06359855 0.030927743 -0.1397851 -0.081938294 -330.39467 0 1263900 -330.39467 -330.39467 0.52810185 0.6215715 -0.028304859 0.99103892 -330.39467 0 1264000 -330.39467 -330.39467 -0.33605939 -0.39841138 -0.59770743 -0.012059343 -330.39467 0 1264100 -330.39467 -330.39467 -0.038011973 0.091082033 0.053153894 -0.25827185 -330.39467 0 1264200 -330.39467 -330.39467 0.0020338096 -0.0020310008 0.0051561359 0.0029762938 -330.39467 0 1264300 -330.39467 -330.39467 6.6202494e-06 6.8138617e-05 -7.9879727e-05 3.1601858e-05 -330.39467 0 1264400 -330.39467 -330.39467 1.416775e-06 7.6994085e-07 2.0151213e-06 1.4652629e-06 -330.39467 0 1264482 -330.39467 -330.39467 -5.0631058e-08 -4.950858e-08 -2.1528549e-08 -8.0856045e-08 -330.39467 0 Loop time of 1.02024 on 1 procs for 1039 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 = -330.394060973 -330.394671896 -330.394671896 Force two-norm initial, final = 0.354705 1.20892e-10 Force max component initial, final = 0.301651 1.00138e-10 Final line search alpha, max atom move = 1 1.00138e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89629 | 0.89629 | 0.89629 | 0.0 | 87.85 Neigh | 0.015898 | 0.015898 | 0.015898 | 0.0 | 1.56 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 2.46 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.10 Other | | 0.0818 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1264482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264482 -330.36612 -330.36612 210.10028 -87.150806 157.32538 560.12626 -330.36612 0 1264500 -330.36841 -330.36841 22.810552 24.288553 12.589914 31.553189 -330.36841 0 1264600 -330.3686 -330.3686 0.81597128 5.1194571 -0.2446735 -2.4268697 -330.3686 0 1264700 -330.36861 -330.36861 -0.34523393 -0.27968106 -0.82348379 0.067463061 -330.36861 0 1264800 -330.36861 -330.36861 -0.44239371 -0.77713592 -0.8203393 0.27029409 -330.36861 0 1264900 -330.36861 -330.36861 -0.066515406 -0.046282757 -0.075605966 -0.077657495 -330.36861 0 1265000 -330.36861 -330.36861 0.0037977491 0.0024456741 0.017291504 -0.0083439304 -330.36861 0 1265100 -330.36861 -330.36861 0.00044013633 0.00047340023 0.00035211272 0.00049489605 -330.36861 0 1265200 -330.36861 -330.36861 1.5532451e-06 1.4138094e-06 1.5997344e-06 1.6461916e-06 -330.36861 0 1265300 -330.36861 -330.36861 -1.3774701e-10 2.0658863e-08 -1.4558943e-08 -6.5131605e-09 -330.36861 0 1265308 -330.36861 -330.36861 5.1518308e-08 6.2769783e-08 6.4601006e-08 2.7184136e-08 -330.36861 0 Loop time of 1.32726 on 1 procs for 826 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 = -330.366117005 -330.368605582 -330.368605582 Force two-norm initial, final = 0.756784 1.16997e-10 Force max component initial, final = 0.693801 8.00197e-11 Final line search alpha, max atom move = 1 8.00197e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 85.39 Neigh | 0.067478 | 0.067478 | 0.067478 | 0.0 | 5.08 Comm | 0.033902 | 0.033902 | 0.033902 | 0.0 | 2.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.07 Other | | 0.09141 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1265308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265308 -330.32223 -330.32223 258.78348 -113.91704 177.00461 713.26286 -330.32223 0 1265400 -330.32602 -330.32602 3.4368762 9.7377321 -0.11456616 0.68746276 -330.32602 0 1265500 -330.32603 -330.32603 0.42548102 0.60755767 -0.11539628 0.78428167 -330.32603 0 1265600 -330.32603 -330.32603 0.39049133 -0.38686326 0.43736755 1.1209697 -330.32603 0 1265700 -330.32603 -330.32603 0.70249223 0.15288407 -0.26732438 2.221917 -330.32603 0 1265800 -330.32603 -330.32603 0.13301969 0.22304481 0.10447126 0.071543008 -330.32603 0 1265900 -330.32603 -330.32603 0.032395127 0.037002736 0.039696889 0.020485756 -330.32603 0 1266000 -330.32603 -330.32603 0.00068606154 0.00074468235 -0.00056633767 0.0018798399 -330.32603 0 1266100 -330.32603 -330.32603 -9.0437092e-09 -5.0298906e-07 -5.4838675e-08 5.3069661e-07 -330.32603 0 1266200 -330.32603 -330.32603 -2.1970307e-10 -2.0260823e-09 -1.0247947e-10 1.4694525e-09 -330.32603 0 1266203 -330.32603 -330.32603 5.6357549e-10 2.5440589e-09 -2.0174354e-09 1.164103e-09 -330.32603 0 Loop time of 1.07835 on 1 procs for 895 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 = -330.322230415 -330.326028509 -330.326028509 Force two-norm initial, final = 0.957066 5.5092e-12 Force max component initial, final = 0.883606 3.1531e-12 Final line search alpha, max atom move = 1 3.1531e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91933 | 0.91933 | 0.91933 | 0.0 | 85.25 Neigh | 0.023622 | 0.023622 | 0.023622 | 0.0 | 2.19 Comm | 0.039239 | 0.039239 | 0.039239 | 0.0 | 3.64 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.08 Other | | 0.09506 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1266203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266203 -330.26981 -330.26981 269.4607 -133.67885 175.40785 766.6531 -330.26981 0 1266300 -330.27405 -330.27405 -1.5082522 -3.1537016 -1.1565799 -0.21447508 -330.27405 0 1266400 -330.27407 -330.27407 1.7854682 2.7021563 3.008889 -0.35464071 -330.27407 0 1266500 -330.27407 -330.27407 0.14338433 0.18119679 -0.090437948 0.33939414 -330.27407 0 1266600 -330.27407 -330.27407 0.0049940872 -0.0046459313 0.014888799 0.0047393939 -330.27407 0 1266700 -330.27407 -330.27407 0.0010487567 0.0021908494 0.0054205526 -0.0044651318 -330.27407 0 1266800 -330.27407 -330.27407 8.3264575e-05 0.00019989963 -3.2254821e-05 8.2148919e-05 -330.27407 0 1266866 -330.27407 -330.27407 1.8880655e-05 2.492308e-05 1.441688e-05 1.7302006e-05 -330.27407 0 Loop time of 1.18921 on 1 procs for 663 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 = -330.269812201 -330.274072735 -330.274072735 Force two-norm initial, final = 1.02666 6.0355e-08 Force max component initial, final = 0.949904 3.08948e-08 Final line search alpha, max atom move = 1 3.08948e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95228 | 0.95228 | 0.95228 | 0.0 | 80.08 Neigh | 0.075345 | 0.075345 | 0.075345 | 0.0 | 6.34 Comm | 0.046654 | 0.046654 | 0.046654 | 0.0 | 3.92 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.06 Other | | 0.1141 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266866 -330.21497 -330.21497 261.62377 -133.38419 163.83082 754.42466 -330.21497 0 1266900 -330.21879 -330.21879 -20.690779 -11.109873 -17.218997 -33.743466 -330.21879 0 1267000 -330.21893 -330.21893 -2.609545 -2.0827359 -3.1334582 -2.6124408 -330.21893 0 1267100 -330.21893 -330.21893 0.1487034 -0.088943016 0.24828291 0.2867703 -330.21893 0 1267200 -330.21893 -330.21893 0.096487301 0.16635248 -0.1005247 0.22363413 -330.21893 0 1267300 -330.21893 -330.21893 0.017428783 0.026793929 0.0079392784 0.01755314 -330.21893 0 1267400 -330.21893 -330.21893 0.010070619 0.031550969 0.010448645 -0.011787755 -330.21893 0 1267500 -330.21893 -330.21893 0.028825631 0.018764172 0.024975881 0.04273684 -330.21893 0 1267600 -330.21893 -330.21893 -0.0013412128 -0.0018690122 -0.0015402727 -0.00061435346 -330.21893 0 1267666 -330.21893 -330.21893 0.00020213978 0.0016483489 -0.00092274459 -0.000119185 -330.21893 0 Loop time of 1.25744 on 1 procs for 800 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 = -330.214970302 -330.218934993 -330.218934993 Force two-norm initial, final = 1.0079 2.35561e-06 Force max component initial, final = 0.934921 2.04358e-06 Final line search alpha, max atom move = 1 2.04358e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 84.91 Neigh | 0.04411 | 0.04411 | 0.04411 | 0.0 | 3.51 Comm | 0.053139 | 0.053139 | 0.053139 | 0.0 | 4.23 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.09155 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267666 -330.16233 -330.16233 245.00979 -110.6208 147.8484 697.80176 -330.16233 0 1267700 -330.16551 -330.16551 13.372926 74.528616 -17.084624 -17.325214 -330.16551 0 1267800 -330.16564 -330.16564 -0.41969511 0.28280884 -2.1325085 0.59061429 -330.16564 0 1267900 -330.16565 -330.16565 0.10174188 -0.015461273 0.015364823 0.30532209 -330.16565 0 1268000 -330.16565 -330.16565 0.035379291 -0.048474871 0.1379174 0.016695343 -330.16565 0 1268082 -330.16565 -330.16565 0.032756038 0.021049474 0.04317847 0.034040168 -330.16565 0 Loop time of 0.318838 on 1 procs for 416 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 = -330.162330835 -330.165648128 -330.165648128 Force two-norm initial, final = 0.928292 7.30586e-05 Force max component initial, final = 0.864898 5.3524e-05 Final line search alpha, max atom move = 1 5.3524e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25472 | 0.25472 | 0.25472 | 0.0 | 79.89 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 8.20 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 3.21 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.11 Other | | 0.02731 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268082 -330.11565 -330.11565 216.91693 -77.629099 124.1248 604.25509 -330.11565 0 1268100 -330.11791 -330.11791 -34.262456 34.704 -56.163213 -81.328156 -330.11791 0 1268200 -330.11812 -330.11812 -2.2114307 2.029593 -9.6666856 1.0028005 -330.11812 0 1268300 -330.11812 -330.11812 -0.29585451 -0.95307125 -0.22412589 0.28963361 -330.11812 0 1268400 -330.11812 -330.11812 0.14813576 0.31380236 0.010641981 0.11996294 -330.11812 0 1268500 -330.11812 -330.11812 -0.022542494 -0.012930119 -0.021161705 -0.033535659 -330.11812 0 1268547 -330.11812 -330.11812 0.024698177 0.01609907 0.037350655 0.020644805 -330.11812 0 Loop time of 0.560501 on 1 procs for 465 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 = -330.115650715 -330.1181229 -330.1181229 Force two-norm initial, final = 0.799695 6.88725e-05 Force max component initial, final = 0.749081 4.63086e-05 Final line search alpha, max atom move = 1 4.63086e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49469 | 0.49469 | 0.49469 | 0.0 | 88.26 Neigh | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.27 Comm | 0.010857 | 0.010857 | 0.010857 | 0.0 | 1.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.07 Other | | 0.0361 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1268547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268547 -330.07742 -330.07742 182.0249 -41.828693 99.076863 488.82653 -330.07742 0 1268600 -330.07898 -330.07898 0.54439758 5.4149459 -3.5796994 -0.20205381 -330.07898 0 1268700 -330.079 -330.079 -0.93800072 -1.1443848 -1.9422735 0.27265609 -330.079 0 1268800 -330.079 -330.079 -0.13146041 0.069403194 -0.23129522 -0.2324892 -330.079 0 1268900 -330.079 -330.079 0.1642494 0.11073238 0.1561954 0.22582043 -330.079 0 1269000 -330.079 -330.079 0.0056213738 0.0071453633 0.0062111314 0.0035076266 -330.079 0 1269100 -330.079 -330.079 0.0029358973 -0.00039596092 -0.0067286095 0.015932262 -330.079 0 1269200 -330.079 -330.079 -0.00036081868 0.00025331122 -0.0026785693 0.0013428021 -330.079 0 1269300 -330.079 -330.079 1.0082898e-05 8.5754337e-06 1.2126538e-05 9.5467225e-06 -330.079 0 1269400 -330.079 -330.079 1.8366979e-10 -2.7160222e-08 2.9093814e-09 2.480185e-08 -330.079 0 1269500 -330.079 -330.079 1.0195934e-08 2.42818e-08 -1.2171983e-08 1.8477985e-08 -330.079 0 1269530 -330.079 -330.079 1.5731699e-09 3.2702593e-09 2.3879451e-09 -9.3869486e-10 -330.079 0 Loop time of 1.21697 on 1 procs for 983 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 = -330.077422639 -330.079001038 -330.079001038 Force two-norm initial, final = 0.643654 8.7623e-12 Force max component initial, final = 0.606087 4.0556e-12 Final line search alpha, max atom move = 1 4.0556e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 84.80 Neigh | 0.050443 | 0.050443 | 0.050443 | 0.0 | 4.14 Comm | 0.036147 | 0.036147 | 0.036147 | 0.0 | 2.97 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.09 Other | | 0.09719 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1269530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269530 -330.04905 -330.04905 136.62589 -12.298997 69.861942 352.31473 -330.04905 0 1269600 -330.04987 -330.04987 -0.74412953 -0.99619465 -0.85582301 -0.38037094 -330.04987 0 1269700 -330.04988 -330.04988 0.15436307 0.30482603 0.23097836 -0.072715178 -330.04988 0 1269800 -330.04988 -330.04988 0.097607332 -0.00051503116 0.25145666 0.041880367 -330.04988 0 1269900 -330.04988 -330.04988 -0.0044329277 -0.03052768 -0.015288978 0.032517875 -330.04988 0 1270000 -330.04988 -330.04988 -0.01469095 -0.013203604 -0.050889179 0.020019933 -330.04988 0 1270012 -330.04988 -330.04988 -0.0048453654 -0.011239168 -0.0058665365 0.0025696086 -330.04988 0 Loop time of 0.649643 on 1 procs for 482 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 = -330.049049321 -330.049880056 -330.049880056 Force two-norm initial, final = 0.461939 1.88477e-05 Force max component initial, final = 0.436886 1.39391e-05 Final line search alpha, max atom move = 1 1.39391e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58222 | 0.58222 | 0.58222 | 0.0 | 89.62 Neigh | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.44 Comm | 0.012445 | 0.012445 | 0.012445 | 0.0 | 1.92 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Other | | 0.0385 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1270012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270012 -330.03155 -330.03155 84.20103 4.7589662 38.20993 209.63419 -330.03155 0 1270100 -330.03185 -330.03185 -3.5053991 -1.5990184 -3.8658115 -5.0513672 -330.03185 0 1270200 -330.03185 -330.03185 0.16031167 -0.0080554812 0.59195081 -0.10296032 -330.03185 0 1270300 -330.03185 -330.03185 -0.095972271 -0.20374333 -0.11853742 0.034363945 -330.03185 0 1270400 -330.03185 -330.03185 0.0010490967 0.00033400715 0.011201443 -0.0083881601 -330.03185 0 1270500 -330.03185 -330.03185 5.4157845e-05 -1.9865771e-05 0.00012042875 6.1910556e-05 -330.03185 0 1270600 -330.03185 -330.03185 -8.6654214e-07 -5.2316696e-06 3.3760877e-06 -7.4404445e-07 -330.03185 0 1270700 -330.03185 -330.03185 1.7085113e-09 2.9186507e-08 -4.7774481e-08 2.3713508e-08 -330.03185 0 1270800 -330.03185 -330.03185 1.8288099e-10 1.2224793e-09 -2.5319977e-09 1.8581614e-09 -330.03185 0 1270806 -330.03185 -330.03185 1.4048199e-09 1.5452653e-09 1.8156391e-09 8.5355541e-10 -330.03185 0 Loop time of 0.654521 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031547946 -330.031848023 -330.031848023 Force two-norm initial, final = 0.273904 3.44574e-12 Force max component initial, final = 0.259984 2.2519e-12 Final line search alpha, max atom move = 1 2.2519e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55702 | 0.55702 | 0.55702 | 0.0 | 85.10 Neigh | 0.012809 | 0.012809 | 0.012809 | 0.0 | 1.96 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 3.03 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.14 Other | | 0.06382 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1270806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270806 -330.02556 -330.02556 24.094737 2.5499381 9.0273028 60.706969 -330.02556 0 1270900 -330.0256 -330.0256 0.37540524 0.89001809 0.22440066 0.01179698 -330.0256 0 1271000 -330.0256 -330.0256 0.4963752 1.1805531 0.16059844 0.14797403 -330.0256 0 1271100 -330.0256 -330.0256 0.043739951 0.0045492607 0.079629175 0.047041419 -330.0256 0 1271200 -330.0256 -330.0256 -0.35748829 -0.22315171 -0.4542084 -0.39510475 -330.0256 0 1271300 -330.0256 -330.0256 0.012581992 0.0048257381 0.042169407 -0.0092491687 -330.0256 0 1271400 -330.0256 -330.0256 0.007091232 0.0038204555 0.010161345 0.0072918953 -330.0256 0 1271458 -330.0256 -330.0256 0.0025838187 0.0079119242 -0.0075202264 0.0073597581 -330.0256 0 Loop time of 0.698697 on 1 procs for 652 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 = -330.025563885 -330.025596507 -330.025596507 Force two-norm initial, final = 0.0795767 1.66419e-05 Force max component initial, final = 0.0752929 9.81312e-06 Final line search alpha, max atom move = 1 9.81312e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60561 | 0.60561 | 0.60561 | 0.0 | 86.68 Neigh | 0.0055869 | 0.0055869 | 0.0055869 | 0.0 | 0.80 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 2.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.07053 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1271458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271458 -330.03122 -330.03122 -39.293394 -9.1994822 -19.477022 -89.203679 -330.03122 0 1271500 -330.0313 -330.0313 0.51352983 0.58097561 1.2283468 -0.26873298 -330.0313 0 1271600 -330.0313 -330.0313 -0.010275636 -0.18350846 -0.041079953 0.1937615 -330.0313 0 1271700 -330.0313 -330.0313 -0.0051104391 0.007559691 -0.025198428 0.0023074196 -330.0313 0 1271800 -330.0313 -330.0313 -0.004886527 -0.0047268364 -0.0055162634 -0.0044164812 -330.0313 0 1271900 -330.0313 -330.0313 -1.6853385e-05 -1.8417186e-05 -1.5418812e-05 -1.6724155e-05 -330.0313 0 1272000 -330.0313 -330.0313 -3.0559432e-07 -2.8471357e-07 -3.0280292e-07 -3.2926648e-07 -330.0313 0 1272082 -330.0313 -330.0313 7.0088044e-10 -1.9008163e-12 3.8248228e-10 1.7220598e-09 -330.0313 0 Loop time of 0.586648 on 1 procs for 624 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 = -330.031216486 -330.03129651 -330.03129651 Force two-norm initial, final = 0.120037 3.6921e-12 Force max component initial, final = 0.110639 2.13585e-12 Final line search alpha, max atom move = 1 2.13585e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48164 | 0.48164 | 0.48164 | 0.0 | 82.10 Neigh | 0.0049548 | 0.0049548 | 0.0049548 | 0.0 | 0.84 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 2.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.11 Other | | 0.08399 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1272082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272082 -330.04818 -330.04818 -94.867236 -5.2310909 -47.645103 -231.72551 -330.04818 0 1272100 -330.04857 -330.04857 3.580677 8.2491055 -3.4522437 5.9451691 -330.04857 0 1272200 -330.0486 -330.0486 -2.2832173 0.45707166 -4.2686135 -3.03811 -330.0486 0 1272300 -330.04861 -330.04861 -0.77878422 -0.57695131 -0.22678678 -1.5326146 -330.04861 0 1272400 -330.04861 -330.04861 -0.20632122 -0.72660907 0.39022085 -0.28257543 -330.04861 0 1272500 -330.04861 -330.04861 -0.029757596 -0.13298262 -0.014831479 0.058541312 -330.04861 0 1272600 -330.04861 -330.04861 -0.011739084 -0.014319796 -0.0059007592 -0.014996696 -330.04861 0 1272700 -330.04861 -330.04861 -0.0039876466 -0.0055036791 0.0036724857 -0.010131746 -330.04861 0 1272755 -330.04861 -330.04861 0.01196562 0.016632153 0.0089433827 0.010321324 -330.04861 0 Loop time of 0.714027 on 1 procs for 673 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 = -330.048176809 -330.048605836 -330.048605836 Force two-norm initial, final = 0.305805 2.74067e-05 Force max component initial, final = 0.287398 2.06262e-05 Final line search alpha, max atom move = 1 2.06262e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58813 | 0.58813 | 0.58813 | 0.0 | 82.37 Neigh | 0.025665 | 0.025665 | 0.025665 | 0.0 | 3.59 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 2.27 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.016284 | 0.016284 | 0.016284 | 0.0 | 2.28 Other | | 0.06757 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272755 -330.07577 -330.07577 -143.49046 14.259603 -76.078896 -368.65208 -330.07577 0 1272800 -330.07677 -330.07677 0.5916553 3.2458273 -0.60805363 -0.86280775 -330.07677 0 1272900 -330.0768 -330.0768 -0.54960379 -0.86506801 -0.96242493 0.17868156 -330.0768 0 1273000 -330.0768 -330.0768 0.13808185 0.039363868 0.1099039 0.26497779 -330.0768 0 1273100 -330.0768 -330.0768 -0.004053133 -0.0066130964 0.017034141 -0.022580444 -330.0768 0 1273200 -330.0768 -330.0768 -2.2474283e-06 0.00010457311 0.00012710318 -0.00023841857 -330.0768 0 1273300 -330.0768 -330.0768 3.9690131e-05 3.581566e-05 4.121697e-05 4.2037761e-05 -330.0768 0 1273308 -330.0768 -330.0768 1.3763493e-06 -1.0502983e-06 5.5654671e-07 4.6227994e-06 -330.0768 0 Loop time of 0.602949 on 1 procs for 553 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 = -330.075772548 -330.076800858 -330.076800858 Force two-norm initial, final = 0.485486 6.52112e-09 Force max component initial, final = 0.457182 5.73317e-09 Final line search alpha, max atom move = 1 5.73317e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50684 | 0.50684 | 0.50684 | 0.0 | 84.06 Neigh | 0.019442 | 0.019442 | 0.019442 | 0.0 | 3.22 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 2.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.06105 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273308 -330.11309 -330.11309 -189.1196 35.565387 -105.25288 -497.67129 -330.11309 0 1273400 -330.1149 -330.1149 5.1971954 -13.020253 9.2503447 19.361494 -330.1149 0 1273500 -330.11492 -330.11492 -0.44074294 0.02276868 -1.7998023 0.45480477 -330.11492 0 1273600 -330.11492 -330.11492 -0.37029063 -0.6617134 -0.26316245 -0.18599603 -330.11492 0 1273700 -330.11492 -330.11492 -0.026004921 0.24342428 -0.23725188 -0.08418716 -330.11492 0 1273800 -330.11492 -330.11492 -0.0036318513 0.004119503 -0.027150956 0.012135899 -330.11492 0 1273900 -330.11492 -330.11492 -0.00010842896 -4.8185368e-05 -7.9466183e-05 -0.00019763531 -330.11492 0 1273902 -330.11492 -330.11492 -0.0021929927 -0.0016599707 -0.0029156845 -0.002003323 -330.11492 0 Loop time of 0.537342 on 1 procs for 594 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 = -330.113089626 -330.114919531 -330.114919531 Force two-norm initial, final = 0.655713 4.85186e-06 Force max component initial, final = 0.617112 3.61496e-06 Final line search alpha, max atom move = 1 3.61496e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4412 | 0.4412 | 0.4412 | 0.0 | 82.11 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 4.56 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.11 Other | | 0.0552 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273902 -330.1587 -330.1587 -220.26239 66.533432 -124.69764 -602.62296 -330.1587 0 1274000 -330.1614 -330.1614 8.155395 30.352454 -4.637078 -1.2491912 -330.1614 0 1274100 -330.16145 -330.16145 2.8753773 5.4520391 -5.5340768 8.7081696 -330.16145 0 1274200 -330.16146 -330.16146 -0.59535201 -0.027153716 -2.4601296 0.70122731 -330.16146 0 1274300 -330.16146 -330.16146 -0.14554451 -0.012492461 -0.017339381 -0.40680169 -330.16146 0 1274400 -330.16146 -330.16146 -0.028148272 -0.046568609 0.015918932 -0.053795139 -330.16146 0 1274500 -330.16146 -330.16146 -0.078255038 -0.084245017 0.05318913 -0.20370923 -330.16146 0 1274597 -330.16146 -330.16146 0.0062463713 0.0022231249 0.0060182469 0.010497742 -330.16146 0 Loop time of 0.959752 on 1 procs for 695 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 = -330.158701415 -330.161458175 -330.161458175 Force two-norm initial, final = 0.795054 1.97726e-05 Force max component initial, final = 0.747139 1.30166e-05 Final line search alpha, max atom move = 1 1.30166e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74987 | 0.74987 | 0.74987 | 0.0 | 78.13 Neigh | 0.067925 | 0.067925 | 0.067925 | 0.0 | 7.08 Comm | 0.052944 | 0.052944 | 0.052944 | 0.0 | 5.52 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.07 Other | | 0.0882 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274597 -330.21022 -330.21022 -241.24816 96.276705 -140.05359 -679.96759 -330.21022 0 1274600 -330.21063 -330.21063 193.28115 -16.264458 168.71372 427.39419 -330.21063 0 1274700 -330.21374 -330.21374 26.722004 24.461349 13.785957 41.918707 -330.21374 0 1274800 -330.2138 -330.2138 1.5038929 -6.2655446 0.88535487 9.8918685 -330.2138 0 1274900 -330.21381 -330.21381 -0.67866142 -0.27925211 -0.7880102 -0.96872195 -330.21381 0 1275000 -330.21381 -330.21381 0.082360332 0.071972759 -0.093442979 0.26855122 -330.21381 0 1275100 -330.21381 -330.21381 0.092861251 0.35320376 -0.00024724004 -0.07437277 -330.21381 0 1275200 -330.21381 -330.21381 0.034958776 0.02564838 0.036430026 0.042797921 -330.21381 0 1275217 -330.21381 -330.21381 -0.034875758 -0.020626397 -0.033750927 -0.050249948 -330.21381 0 Loop time of 0.701291 on 1 procs for 620 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 = -330.210218792 -330.213805601 -330.213805601 Force two-norm initial, final = 0.899541 0.000102843 Force max component initial, final = 0.842872 6.22986e-05 Final line search alpha, max atom move = 1 6.22986e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48824 | 0.48824 | 0.48824 | 0.0 | 69.62 Neigh | 0.12222 | 0.12222 | 0.12222 | 0.0 | 17.43 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 5.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.05431 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275217 -330.26387 -330.26387 -255.51461 109.63666 -156.36166 -719.81883 -330.26387 0 1275300 -330.26786 -330.26786 19.164991 20.873985 33.552913 3.0680747 -330.26786 0 1275400 -330.26797 -330.26797 0.22198484 0.13492877 -0.0011103445 0.53213609 -330.26797 0 1275500 -330.26798 -330.26798 -0.33238065 -0.53983045 0.13856066 -0.59587215 -330.26798 0 1275600 -330.26798 -330.26798 -0.68255776 0.19728865 -0.18410064 -2.0608613 -330.26798 0 1275689 -330.26798 -330.26798 0.071689856 0.083071874 0.11670333 0.015294361 -330.26798 0 Loop time of 0.719248 on 1 procs for 472 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 = -330.263866511 -330.26797756 -330.26797756 Force two-norm initial, final = 0.955388 0.000209228 Force max component initial, final = 0.892095 0.000144615 Final line search alpha, max atom move = 1 0.000144615 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52642 | 0.52642 | 0.52642 | 0.0 | 73.19 Neigh | 0.078735 | 0.078735 | 0.078735 | 0.0 | 10.95 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.27 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.09715 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 145 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275689 -330.31445 -330.31445 -246.42583 115.09295 -161.74347 -692.62697 -330.31445 0 1275700 -330.31764 -330.31764 73.91337 121.15227 138.98162 -38.393785 -330.31764 0 1275800 -330.31845 -330.31845 -14.110778 7.0192428 -46.510563 -2.8410129 -330.31845 0 1275900 -330.3185 -330.3185 -0.74523323 -1.0811276 -1.4424469 0.28787484 -330.3185 0 1276000 -330.3185 -330.3185 -0.53430392 -0.61965089 -1.3109692 0.32770829 -330.3185 0 1276100 -330.3185 -330.3185 0.039511134 -0.030954193 0.1786274 -0.029139807 -330.3185 0 1276200 -330.3185 -330.3185 0.019829785 0.02362948 0.011642543 0.024217333 -330.3185 0 1276300 -330.3185 -330.3185 0.0023049122 0.0018845507 0.0021884036 0.0028417825 -330.3185 0 1276400 -330.3185 -330.3185 1.451065e-05 -0.000128278 0.00014574302 2.6066926e-05 -330.3185 0 1276500 -330.3185 -330.3185 -1.8281806e-07 -1.0114831e-07 -8.2527418e-08 -3.6477844e-07 -330.3185 0 1276598 -330.3185 -330.3185 7.9616083e-09 8.7976754e-09 5.1886606e-09 9.8984889e-09 -330.3185 0 Loop time of 1.53364 on 1 procs for 909 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 = -330.314445563 -330.318502884 -330.318502884 Force two-norm initial, final = 0.924831 1.82118e-11 Force max component initial, final = 0.858219 1.22675e-11 Final line search alpha, max atom move = 1 1.22675e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 77.99 Neigh | 0.12238 | 0.12238 | 0.12238 | 0.0 | 7.98 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 3.68 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1577 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276598 -330.35508 -330.35508 -214.55286 107.2696 -159.55366 -591.37451 -330.35508 0 1276600 -330.35533 -330.35533 -55.849752 -74.736511 -92.128179 -0.68456747 -330.35533 0 1276700 -330.35822 -330.35822 -0.91856042 1.7189418 1.4656749 -5.9402979 -330.35822 0 1276800 -330.35826 -330.35826 -0.19472671 -0.11580214 -0.23531048 -0.23306751 -330.35826 0 1276900 -330.35826 -330.35826 -0.095566086 0.04630162 -0.38398292 0.050983041 -330.35826 0 1277000 -330.35826 -330.35826 -0.062140572 -0.042552775 -0.014458712 -0.12941023 -330.35826 0 1277081 -330.35826 -330.35826 0.015004505 0.0052711248 0.0088864698 0.030855921 -330.35826 0 Loop time of 0.882683 on 1 procs for 483 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 = -330.35507825 -330.358261449 -330.358261449 Force two-norm initial, final = 0.798521 5.22336e-05 Force max component initial, final = 0.732613 3.82325e-05 Final line search alpha, max atom move = 1 3.82325e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68111 | 0.68111 | 0.68111 | 0.0 | 77.16 Neigh | 0.085198 | 0.085198 | 0.085198 | 0.0 | 9.65 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 1.69 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.1009 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277081 -330.37776 -330.37776 -139.69054 100.09332 -136.84961 -382.31531 -330.37776 0 1277100 -330.3791 -330.3791 -18.571022 -79.696616 -32.449714 56.433265 -330.3791 0 1277200 -330.37933 -330.37933 -3.1237105 -8.1987938 -0.86567522 -0.30666235 -330.37933 0 1277300 -330.37934 -330.37934 -3.513045 -2.0449175 -7.3713415 -1.1228761 -330.37934 0 1277400 -330.37934 -330.37934 -1.5072446 -3.265094 -0.4509004 -0.80573954 -330.37934 0 1277500 -330.37934 -330.37934 -0.19824022 -0.15431885 0.44569788 -0.88609968 -330.37934 0 1277600 -330.37934 -330.37934 0.095830344 0.11591155 0.096956541 0.074622941 -330.37934 0 1277700 -330.37934 -330.37934 0.0068169797 0.0073664773 0.0055732439 0.0075112179 -330.37934 0 1277798 -330.37934 -330.37934 0.00018447908 -2.7623577e-06 0.00043098831 0.0001252113 -330.37934 0 Loop time of 1.23969 on 1 procs for 717 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 = -330.377757088 -330.379339649 -330.379339649 Force two-norm initial, final = 0.537146 6.54323e-07 Force max component initial, final = 0.473543 5.33836e-07 Final line search alpha, max atom move = 1 5.33836e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 83.00 Neigh | 0.053918 | 0.053918 | 0.053918 | 0.0 | 4.35 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 1.69 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.135 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277798 -330.37551 -330.37551 4.1341598 114.21613 -89.056271 -12.757377 -330.37551 0 1277800 -330.37553 -330.37553 37.780414 29.672556 45.059177 38.609508 -330.37553 0 1277900 -330.37574 -330.37574 1.9233886 -3.434948 7.4665477 1.7385662 -330.37574 0 1278000 -330.37574 -330.37574 2.5551846 1.3969664 -0.32557657 6.5941641 -330.37574 0 1278100 -330.37575 -330.37575 0.58122096 1.7683662 -0.47963335 0.45493 -330.37575 0 1278200 -330.37575 -330.37575 -0.26813661 -0.3324867 -0.46816027 -0.0037628533 -330.37575 0 1278300 -330.37575 -330.37575 0.34958294 0.30258185 0.20627209 0.53989487 -330.37575 0 1278400 -330.37575 -330.37575 0.0019172212 0.001185242 0.0017015411 0.0028648806 -330.37575 0 1278500 -330.37575 -330.37575 0.0038998123 0.002433519 0.0050366895 0.0042292283 -330.37575 0 1278600 -330.37575 -330.37575 -5.1908046e-07 -7.4385497e-07 -1.0130596e-06 1.9967322e-07 -330.37575 0 1278700 -330.37575 -330.37575 2.1747423e-07 1.5443422e-07 2.838205e-07 2.1416799e-07 -330.37575 0 1278729 -330.37575 -330.37575 -8.0566846e-08 -8.6186319e-08 -1.223151e-07 -3.3199122e-08 -330.37575 0 Loop time of 0.696099 on 1 procs for 931 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 = -330.375509676 -330.375746312 -330.375746312 Force two-norm initial, final = 0.187417 1.90113e-10 Force max component initial, final = 0.141453 1.51503e-10 Final line search alpha, max atom move = 1 1.51503e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58865 | 0.58865 | 0.58865 | 0.0 | 84.56 Neigh | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.78 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.03 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.13 Other | | 0.06592 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1278729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278729 -330.34334 -330.34334 239.87507 174.90136 -27.326042 572.04989 -330.34334 0 1278800 -330.34599 -330.34599 -5.1263164 -9.1271181 13.159288 -19.411119 -330.34599 0 1278900 -330.34604 -330.34604 1.8347606 2.465761 1.5998685 1.4386522 -330.34604 0 1279000 -330.34604 -330.34604 -1.5010184 -2.1374651 0.70320995 -3.0688 -330.34604 0 1279100 -330.34604 -330.34604 -0.23933979 -0.1712454 -0.19695197 -0.34982199 -330.34604 0 1279200 -330.34604 -330.34604 -0.77930275 -0.62014191 -1.5008061 -0.21696023 -330.34604 0 1279300 -330.34604 -330.34604 -0.057447636 -0.13742059 -0.00056126676 -0.034361052 -330.34604 0 1279400 -330.34604 -330.34604 -0.019899099 -0.03763008 -0.016685939 -0.0053812776 -330.34604 0 1279425 -330.34604 -330.34604 0.015901067 0.012815095 0.033297452 0.0015906543 -330.34604 0 Loop time of 0.745475 on 1 procs for 696 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 = -330.343338886 -330.346037641 -330.346037641 Force two-norm initial, final = 0.769922 4.62165e-05 Force max component initial, final = 0.708463 4.12503e-05 Final line search alpha, max atom move = 1 4.12503e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59687 | 0.59687 | 0.59687 | 0.0 | 80.07 Neigh | 0.045884 | 0.045884 | 0.045884 | 0.0 | 6.15 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 3.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.07414 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 101 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 : 1279425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279425 -330.28676 -330.28676 375.56418 157.28407 15.011714 954.39674 -330.28676 0 1279500 -330.29319 -330.29319 -3.3647653 0.38568242 -13.094081 2.614103 -330.29319 0 1279600 -330.29327 -330.29327 -5.3957481 0.79502246 -5.242806 -11.739461 -330.29327 0 1279700 -330.29327 -330.29327 0.59598456 1.2863087 0.70381236 -0.20216737 -330.29327 0 1279800 -330.29327 -330.29327 0.20533305 0.88579758 -0.2113112 -0.058487245 -330.29327 0 1279900 -330.29328 -330.29328 0.0029690225 -0.0039334691 -0.018120593 0.03096113 -330.29328 0 1280000 -330.29328 -330.29328 0.0047330801 0.0075676147 0.002913599 0.0037180267 -330.29328 0 1280100 -330.29328 -330.29328 0.0072578326 0.011981121 -0.0008271052 0.010619482 -330.29328 0 1280200 -330.29328 -330.29328 0.0004372351 0.0001870554 0.0022603303 -0.0011356804 -330.29328 0 1280282 -330.29328 -330.29328 7.8629572e-07 -5.5562883e-06 4.2112416e-06 3.7039339e-06 -330.29328 0 Loop time of 0.879949 on 1 procs for 857 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 = -330.286764517 -330.293275016 -330.293275016 Force two-norm initial, final = 1.24497 1.04768e-08 Force max component initial, final = 1.18221 6.88524e-09 Final line search alpha, max atom move = 1 6.88524e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73058 | 0.73058 | 0.73058 | 0.0 | 83.03 Neigh | 0.050221 | 0.050221 | 0.050221 | 0.0 | 5.71 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 2.40 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.07706 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280282 -330.21554 -330.21554 420.42461 87.730449 37.4972 1136.0462 -330.21554 0 1280300 -330.22355 -330.22355 3.4756143 158.06342 -24.233206 -123.40337 -330.22355 0 1280400 -330.22429 -330.22429 -10.394318 0.024002897 -25.344886 -5.8620705 -330.22429 0 1280500 -330.22431 -330.22431 -1.2770207 -0.0017461443 -1.3945087 -2.4348072 -330.22431 0 1280600 -330.22431 -330.22431 -0.90522451 -0.15527273 -1.0241515 -1.5362493 -330.22431 0 1280700 -330.22431 -330.22431 -0.20129349 -0.48330082 -0.039589586 -0.080990066 -330.22431 0 1280800 -330.22431 -330.22431 -0.23515854 -0.046354573 -0.49634657 -0.16277448 -330.22431 0 1280900 -330.22431 -330.22431 -0.025514504 -0.026851321 -0.034455065 -0.015237127 -330.22431 0 1281000 -330.22431 -330.22431 -0.057960994 -0.080693463 -0.043821843 -0.049367676 -330.22431 0 1281037 -330.22431 -330.22431 0.0081539055 0.0081587968 0.0047745749 0.011528345 -330.22431 0 Loop time of 0.761045 on 1 procs for 755 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 = -330.215537856 -330.224309716 -330.224309716 Force two-norm initial, final = 1.46823 2.58655e-05 Force max component initial, final = 1.40759 1.42805e-05 Final line search alpha, max atom move = 1 1.42805e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59459 | 0.59459 | 0.59459 | 0.0 | 78.13 Neigh | 0.050988 | 0.050988 | 0.050988 | 0.0 | 6.70 Comm | 0.046463 | 0.046463 | 0.046463 | 0.0 | 6.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.09 Other | | 0.06816 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281037 -330.13687 -330.13687 424.85653 18.027549 49.195174 1207.3469 -330.13687 0 1281100 -330.14622 -330.14622 -16.854727 -16.285742 -20.809852 -13.468585 -330.14622 0 1281200 -330.14641 -330.14641 2.0887237 4.3383514 -0.27299869 2.2008185 -330.14641 0 1281300 -330.14641 -330.14641 2.1170173 3.8148046 1.0980263 1.4382209 -330.14641 0 1281400 -330.14641 -330.14641 -0.029693229 -0.062851454 -0.2294485 0.20322027 -330.14641 0 1281500 -330.14641 -330.14641 -0.063304198 -0.12828281 -0.099796753 0.038166972 -330.14641 0 1281600 -330.14641 -330.14641 -0.024068946 -0.14183021 0.0096931726 0.059930198 -330.14641 0 1281700 -330.14641 -330.14641 -0.0050709256 0.012953253 -0.022000451 -0.0061655783 -330.14641 0 1281800 -330.14641 -330.14641 0.0007558121 -0.0019509862 0.0011983846 0.0030200379 -330.14641 0 1281900 -330.14641 -330.14641 0.0003155452 0.0003307925 0.0003697532 0.00024608991 -330.14641 0 1282000 -330.14641 -330.14641 8.357416e-07 1.6129142e-07 3.0634571e-06 -7.1752376e-07 -330.14641 0 1282100 -330.14641 -330.14641 5.3866362e-08 2.3422318e-07 -9.7485483e-08 2.4861394e-08 -330.14641 0 1282200 -330.14641 -330.14641 -1.0856986e-09 2.6844841e-09 -1.771846e-08 1.177688e-08 -330.14641 0 1282271 -330.14641 -330.14641 1.0749507e-08 -6.2983457e-09 6.4072663e-09 3.2139599e-08 -330.14641 0 Loop time of 1.88601 on 1 procs for 1234 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 = -330.136872684 -330.146414173 -330.146414173 Force two-norm initial, final = 1.55604 4.14832e-11 Force max component initial, final = 1.49636 3.98236e-11 Final line search alpha, max atom move = 1 3.98236e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4991 | 1.4991 | 1.4991 | 0.0 | 79.49 Neigh | 0.095344 | 0.095344 | 0.095344 | 0.0 | 5.06 Comm | 0.081607 | 0.081607 | 0.081607 | 0.0 | 4.33 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.06 Other | | 0.2085 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282271 -330.0568 -330.0568 403.53128 -36.844922 48.422398 1199.0164 -330.0568 0 1282300 -330.06558 -330.06558 -21.514532 -73.26778 -21.653281 30.377466 -330.06558 0 1282400 -330.06598 -330.06598 4.9561027 -14.451765 -2.1671632 31.487236 -330.06598 0 1282500 -330.066 -330.066 1.8132363 3.3912299 2.6246412 -0.57616224 -330.066 0 1282600 -330.066 -330.066 2.145786 1.127805 5.0376595 0.27189356 -330.066 0 1282700 -330.06601 -330.06601 0.30908464 0.52847002 0.41489002 -0.016106125 -330.06601 0 1282800 -330.06601 -330.06601 0.20108402 -0.01162547 0.0034890885 0.61138844 -330.06601 0 1282900 -330.06601 -330.06601 0.021431768 0.012640965 -0.0021549142 0.053809252 -330.06601 0 1283000 -330.06601 -330.06601 -0.004389114 -0.0067931495 -0.0038233272 -0.0025508652 -330.06601 0 1283098 -330.06601 -330.06601 -0.00010606653 -0.00012206613 -6.9250956e-05 -0.00012688251 -330.06601 0 Loop time of 1.29311 on 1 procs for 827 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 = -330.056802168 -330.066005872 -330.066005872 Force two-norm initial, final = 1.54509 2.34882e-07 Force max component initial, final = 1.48648 1.57266e-07 Final line search alpha, max atom move = 1 1.57266e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96958 | 0.96958 | 0.96958 | 0.0 | 74.98 Neigh | 0.13395 | 0.13395 | 0.13395 | 0.0 | 10.36 Comm | 0.036688 | 0.036688 | 0.036688 | 0.0 | 2.84 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.1519 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283098 -329.9801 -329.9801 386.96369 -51.770836 55.619942 1157.042 -329.9801 0 1283100 -329.98094 -329.98094 -6.1790923 37.971141 52.552508 -109.06093 -329.98094 0 1283200 -329.98834 -329.98834 -2.4394319 -1.2265036 -1.1559015 -4.9358907 -329.98834 0 1283300 -329.98836 -329.98836 -0.036829204 -0.30022624 -0.00014214611 0.18988077 -329.98836 0 1283400 -329.98836 -329.98836 0.26248997 0.60664073 0.10820137 0.0726278 -329.98836 0 1283500 -329.98836 -329.98836 0.01308321 0.043355998 -0.070777415 0.066671046 -329.98836 0 1283600 -329.98836 -329.98836 0.13935387 0.035562207 0.14669116 0.23580823 -329.98836 0 1283700 -329.98836 -329.98836 -0.0026191662 0.017605272 -0.0075991894 -0.017863581 -329.98836 0 1283762 -329.98836 -329.98836 0.00292982 0.0028493591 -0.01346771 0.019407811 -329.98836 0 Loop time of 1.07701 on 1 procs for 664 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 = -329.980103482 -329.988361174 -329.988361174 Force two-norm initial, final = 1.49054 3.73343e-05 Force max component initial, final = 1.43486 2.40632e-05 Final line search alpha, max atom move = 1 2.40632e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82664 | 0.82664 | 0.82664 | 0.0 | 76.75 Neigh | 0.067744 | 0.067744 | 0.067744 | 0.0 | 6.29 Comm | 0.045171 | 0.045171 | 0.045171 | 0.0 | 4.19 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.06 Other | | 0.1367 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 91 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 : 1283762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283762 -330.02036 -330.02036 -152.98239 -49.229455 25.478975 -435.19668 -330.02036 0 1283800 -330.02159 -330.02159 10.805619 6.7444506 15.251941 10.420466 -330.02159 0 1283900 -330.02162 -330.02162 -0.54731909 -0.86373857 0.30083333 -1.079052 -330.02162 0 1284000 -330.02162 -330.02162 -0.21172159 -0.51334882 -0.0057956198 -0.11602033 -330.02162 0 1284100 -330.02162 -330.02162 -0.38733169 -0.24073024 -0.88294805 -0.038316788 -330.02162 0 1284200 -330.02162 -330.02162 0.060573692 0.078779022 -0.00021502238 0.10315708 -330.02162 0 1284251 -330.02162 -330.02162 0.028631258 0.022724098 0.032591112 0.030578563 -330.02162 0 Loop time of 0.768052 on 1 procs for 489 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.020355866 -330.021623802 -330.021623802 Force two-norm initial, final = 0.563007 6.90177e-05 Force max component initial, final = 0.539855 4.04207e-05 Final line search alpha, max atom move = 1 4.04207e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62768 | 0.62768 | 0.62768 | 0.0 | 81.72 Neigh | 0.031878 | 0.031878 | 0.031878 | 0.0 | 4.15 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 3.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.06 Other | | 0.08388 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1284251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284251 -329.94511 -329.94511 344.61848 -64.059857 59.808906 1038.1064 -329.94511 0 1284300 -329.95154 -329.95154 5.5082672 1.2656599 10.598013 4.6611283 -329.95154 0 1284400 -329.95173 -329.95173 -2.0774159 -7.4443492 1.2008087 0.011292834 -329.95173 0 1284500 -329.95173 -329.95173 0.28313341 1.0607128 -0.024902896 -0.18640961 -329.95173 0 1284600 -329.95173 -329.95173 0.21381512 0.44483683 -0.017653407 0.21426195 -329.95173 0 1284700 -329.95173 -329.95173 -0.051517677 -0.027243997 -0.062963608 -0.064345426 -329.95173 0 1284800 -329.95173 -329.95173 -0.0095428269 -0.031227394 0.00042342772 0.002175486 -329.95173 0 1284900 -329.95173 -329.95173 -0.0030402083 0.0035883914 -0.018120916 0.0054118998 -329.95173 0 1285000 -329.95173 -329.95173 -2.7127656e-05 3.3437679e-05 3.3099727e-05 -0.00014792037 -329.95173 0 1285063 -329.95173 -329.95173 6.9502691e-06 2.1653925e-06 7.7707036e-06 1.0914711e-05 -329.95173 0 Loop time of 0.94654 on 1 procs for 812 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 = -329.94510642 -329.951730223 -329.951730223 Force two-norm initial, final = 1.33872 3.04787e-08 Force max component initial, final = 1.28758 1.35355e-08 Final line search alpha, max atom move = 1 1.35355e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78641 | 0.78641 | 0.78641 | 0.0 | 83.08 Neigh | 0.071597 | 0.071597 | 0.071597 | 0.0 | 7.56 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.27 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.09 Other | | 0.06601 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 81 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 : 1285063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285063 -329.88509 -329.88509 313.82795 -52.467375 62.243642 931.7076 -329.88509 0 1285100 -329.89007 -329.89007 -52.520047 -55.77837 -40.812537 -60.969232 -329.89007 0 1285200 -329.89025 -329.89025 9.3946889 15.691758 6.0669656 6.4253436 -329.89025 0 1285300 -329.89025 -329.89025 0.34145334 0.18112075 0.76054256 0.082696694 -329.89025 0 1285400 -329.89025 -329.89025 0.4517238 0.19798658 0.26688208 0.89030274 -329.89025 0 1285500 -329.89025 -329.89025 0.13180148 -0.098296893 0.42763579 0.066065547 -329.89025 0 1285600 -329.89025 -329.89025 0.096637032 0.032684843 0.096222545 0.16100371 -329.89025 0 1285700 -329.89025 -329.89025 0.054576716 0.12758494 -0.0069456791 0.043090893 -329.89025 0 1285800 -329.89025 -329.89025 -0.0088620163 -0.015968595 -0.0039705904 -0.0066468632 -329.89025 0 1285888 -329.89025 -329.89025 -0.00081261378 -0.0004286752 -0.0010983237 -0.00091084244 -329.89025 0 Loop time of 1.15458 on 1 procs for 825 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 = -329.885093931 -329.890253865 -329.890253865 Force two-norm initial, final = 1.20062 1.90666e-06 Force max component initial, final = 1.15593 1.36296e-06 Final line search alpha, max atom move = 1 1.36296e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98628 | 0.98628 | 0.98628 | 0.0 | 85.42 Neigh | 0.051996 | 0.051996 | 0.051996 | 0.0 | 4.50 Comm | 0.034192 | 0.034192 | 0.034192 | 0.0 | 2.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.08 Other | | 0.08104 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285888 -329.83481 -329.83481 264.46458 -53.340243 54.434796 792.29917 -329.83481 0 1285900 -329.83804 -329.83804 9.49869 13.044286 7.9816615 7.4701227 -329.83804 0 1286000 -329.83848 -329.83848 5.0473477 16.173672 -2.5939566 1.562328 -329.83848 0 1286100 -329.83849 -329.83849 1.0208233 1.8881487 -1.3470549 2.521376 -329.83849 0 1286200 -329.83849 -329.83849 0.7349186 2.3964011 0.41085592 -0.60250119 -329.83849 0 1286300 -329.83849 -329.83849 0.14202207 0.27598519 0.48029636 -0.33021533 -329.83849 0 1286400 -329.83849 -329.83849 0.43298471 0.90110308 0.1443309 0.25352015 -329.83849 0 1286500 -329.83849 -329.83849 0.20903785 0.086211319 0.24877442 0.29212781 -329.83849 0 1286600 -329.83849 -329.83849 -0.022542861 -0.13567917 -0.31647184 0.38452243 -329.83849 0 1286700 -329.83849 -329.83849 0.049333569 0.041559641 0.09042176 0.016019307 -329.83849 0 1286800 -329.83849 -329.83849 0.0021567616 0.0016861111 0.0033794166 0.0014047571 -329.83849 0 1286900 -329.83849 -329.83849 6.4065595e-06 4.9011778e-06 -8.3431858e-06 2.2661686e-05 -329.83849 0 1287000 -329.83849 -329.83849 -6.9310129e-08 -1.1553017e-06 -1.2422627e-06 2.1896341e-06 -329.83849 0 1287072 -329.83849 -329.83849 -5.1688474e-08 -1.786542e-08 -2.0126723e-08 -1.1707328e-07 -329.83849 0 Loop time of 1.30303 on 1 procs for 1184 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 = -329.834808959 -329.838487698 -329.838487698 Force two-norm initial, final = 1.0211 1.50785e-10 Force max component initial, final = 0.98322 1.4527e-10 Final line search alpha, max atom move = 1 1.4527e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 79.28 Neigh | 0.075953 | 0.075953 | 0.075953 | 0.0 | 5.83 Comm | 0.053507 | 0.053507 | 0.053507 | 0.0 | 4.11 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.09 Other | | 0.1391 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 104 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 : 1287072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287072 -329.79434 -329.79434 208.57219 -51.602348 42.609395 634.70953 -329.79434 0 1287100 -329.79657 -329.79657 2.4681024 -12.056101 15.831766 3.6286419 -329.79657 0 1287200 -329.79668 -329.79668 5.0630784 3.7544871 8.7782246 2.6565235 -329.79668 0 1287300 -329.79668 -329.79668 -1.0061748 -2.4452903 -0.1275845 -0.44564952 -329.79668 0 1287400 -329.79668 -329.79668 -0.6454838 -0.71848284 0.16435666 -1.3823252 -329.79668 0 1287500 -329.79668 -329.79668 -0.09669188 -0.14872346 -0.097933517 -0.043418666 -329.79668 0 1287600 -329.79668 -329.79668 -0.15559793 -0.090573592 -0.20620593 -0.17001425 -329.79668 0 1287700 -329.79668 -329.79668 0.002444828 0.0050255938 0.0021172222 0.00019166788 -329.79668 0 1287800 -329.79668 -329.79668 -3.2739986e-08 -8.2528872e-07 1.084768e-07 6.1859196e-07 -329.79668 0 1287846 -329.79668 -329.79668 3.811363e-08 3.9761259e-08 2.6567288e-08 4.8012343e-08 -329.79668 0 Loop time of 1.35826 on 1 procs for 774 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 = -329.794344955 -329.796683514 -329.796683514 Force two-norm initial, final = 0.818379 5.52896e-10 Force max component initial, final = 0.787832 1.18557e-10 Final line search alpha, max atom move = 1 1.18557e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 80.60 Neigh | 0.052324 | 0.052324 | 0.052324 | 0.0 | 3.85 Comm | 0.052729 | 0.052729 | 0.052729 | 0.0 | 3.88 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1575 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287846 -329.76369 -329.76369 157.91948 -29.605006 32.562663 470.80077 -329.76369 0 1287900 -329.76495 -329.76495 -10.797436 -25.92437 5.9791509 -12.447088 -329.76495 0 1288000 -329.76499 -329.76499 0.052587698 0.071754404 0.47544096 -0.38943227 -329.76499 0 1288100 -329.76499 -329.76499 0.63632586 0.85562347 0.21430211 0.83905201 -329.76499 0 1288200 -329.76499 -329.76499 -0.16765369 0.35125348 -0.79470133 -0.059513214 -329.76499 0 1288300 -329.76499 -329.76499 0.0051690851 0.013189127 0.018354489 -0.016036361 -329.76499 0 1288349 -329.76499 -329.76499 -0.025618425 -0.016063508 -0.030643471 -0.030148297 -329.76499 0 Loop time of 0.753886 on 1 procs for 503 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 = -329.763688859 -329.764986267 -329.764986267 Force two-norm initial, final = 0.606123 5.7257e-05 Force max component initial, final = 0.584484 3.8048e-05 Final line search alpha, max atom move = 1 3.8048e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63858 | 0.63858 | 0.63858 | 0.0 | 84.70 Neigh | 0.044236 | 0.044236 | 0.044236 | 0.0 | 5.87 Comm | 0.012017 | 0.012017 | 0.012017 | 0.0 | 1.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.06 Other | | 0.05847 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288349 -329.74339 -329.74339 110.75757 1.0339699 21.751184 309.48754 -329.74339 0 1288400 -329.74395 -329.74395 -1.3411939 0.12111815 5.5232094 -9.6679092 -329.74395 0 1288500 -329.74396 -329.74396 1.4076945 0.19476268 1.1866677 2.8416532 -329.74396 0 1288600 -329.74396 -329.74396 -0.51995233 -0.94327179 -0.51605981 -0.10052539 -329.74396 0 1288700 -329.74396 -329.74396 -0.29586466 -0.18762877 -0.25425689 -0.44570833 -329.74396 0 1288769 -329.74396 -329.74396 -0.0014038486 0.0064725378 -0.0060659884 -0.0046180951 -329.74396 0 Loop time of 0.674112 on 1 procs for 420 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 = -329.743392839 -329.743959438 -329.743959438 Force two-norm initial, final = 0.397767 2.16582e-05 Force max component initial, final = 0.384271 8.03743e-06 Final line search alpha, max atom move = 1 8.03743e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51329 | 0.51329 | 0.51329 | 0.0 | 76.14 Neigh | 0.014972 | 0.014972 | 0.014972 | 0.0 | 2.22 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 3.99 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.1185 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1288769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288769 -329.7342 -329.7342 54.807286 12.634605 10.322578 141.46468 -329.7342 0 1288800 -329.73432 -329.73432 4.8302297 9.9612946 0.41185482 4.1175396 -329.73432 0 1288900 -329.73433 -329.73433 -1.1795445 -0.87524242 -2.0944723 -0.56891868 -329.73433 0 1289000 -329.73433 -329.73433 -0.64188344 -0.58734119 0.23185262 -1.5701618 -329.73433 0 1289100 -329.73433 -329.73433 -0.2856114 -0.40842594 0.16426311 -0.61267138 -329.73433 0 1289200 -329.73433 -329.73433 -0.011328015 0.016459667 -0.04564212 -0.0048015937 -329.73433 0 1289300 -329.73433 -329.73433 -0.13099138 -0.10535819 -0.085829614 -0.20178634 -329.73433 0 1289400 -329.73433 -329.73433 -0.0075442574 -0.018863297 -0.004371502 0.00060202651 -329.73433 0 1289423 -329.73433 -329.73433 -0.0011258875 -0.0042233034 -0.00080485265 0.0016504936 -329.73433 0 Loop time of 0.64655 on 1 procs for 654 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 = -329.734200241 -329.73432877 -329.73432877 Force two-norm initial, final = 0.182902 8.73495e-06 Force max component initial, final = 0.175665 5.24454e-06 Final line search alpha, max atom move = 1 5.24454e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56499 | 0.56499 | 0.56499 | 0.0 | 87.39 Neigh | 0.00827 | 0.00827 | 0.00827 | 0.0 | 1.28 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.05816 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289423 -329.73644 -329.73644 -11.992996 -2.7832288 -1.6934894 -31.502271 -329.73644 0 1289500 -329.73646 -329.73646 -1.0954148 -1.1835883 -2.1123102 0.0096542814 -329.73646 0 1289600 -329.73646 -329.73646 -0.57433518 -1.9238792 -0.38457164 0.58544534 -329.73646 0 1289700 -329.73646 -329.73646 0.12545385 0.12635018 0.24217114 0.0078402284 -329.73646 0 1289800 -329.73646 -329.73646 0.03641535 0.035775111 0.036769071 0.036701867 -329.73646 0 1289900 -329.73646 -329.73646 -0.0088772006 0.0085178351 -0.014936636 -0.020212801 -329.73646 0 1290000 -329.73646 -329.73646 6.7202178e-05 6.0884452e-05 -1.9282968e-05 0.00016000505 -329.73646 0 1290100 -329.73646 -329.73646 3.4628996e-06 -1.1035844e-06 3.0208174e-05 -1.8715891e-05 -329.73646 0 1290107 -329.73646 -329.73646 -5.2977698e-05 -9.8932669e-05 -4.3102219e-05 -1.6898207e-05 -329.73646 0 Loop time of 0.495035 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.736436529 -329.736457688 -329.736457688 Force two-norm initial, final = 0.0437652 1.36848e-07 Force max component initial, final = 0.03912 1.22855e-07 Final line search alpha, max atom move = 1 1.22855e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42841 | 0.42841 | 0.42841 | 0.0 | 86.54 Neigh | 0.0038042 | 0.0038042 | 0.0038042 | 0.0 | 0.77 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.04749 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1290107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290107 -329.74993 -329.74993 -74.050131 -10.580407 -13.194312 -198.37567 -329.74993 0 1290200 -329.75018 -329.75018 3.099765 5.437167 -0.5777568 4.4398847 -329.75018 0 1290300 -329.75018 -329.75018 0.72036625 1.1425128 1.2049972 -0.18641127 -329.75018 0 1290400 -329.75018 -329.75018 0.26552792 0.0054025312 0.030654407 0.76052683 -329.75018 0 1290500 -329.75018 -329.75018 -0.01427755 -0.12009576 0.31892163 -0.24165852 -329.75018 0 1290600 -329.75018 -329.75018 0.092104303 0.035750692 0.10970832 0.1308539 -329.75018 0 1290700 -329.75018 -329.75018 -0.011327912 -0.020899542 0.0028391415 -0.015923337 -329.75018 0 1290800 -329.75018 -329.75018 -0.0035479183 -0.0053734327 -0.0019519199 -0.0033184023 -329.75018 0 1290900 -329.75018 -329.75018 -9.7228388e-07 -2.5251458e-06 6.7137697e-07 -1.0630828e-06 -329.75018 0 1291000 -329.75018 -329.75018 -4.248689e-09 -5.4713435e-09 -7.4358429e-09 1.6111947e-10 -329.75018 0 1291017 -329.75018 -329.75018 3.9619844e-09 5.4456047e-09 -5.9232394e-10 7.0326726e-09 -329.75018 0 Loop time of 1.36891 on 1 procs for 910 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 = -329.749927044 -329.750183303 -329.750183303 Force two-norm initial, final = 0.256109 1.40412e-11 Force max component initial, final = 0.246344 8.73326e-12 Final line search alpha, max atom move = 1 8.73326e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 85.85 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 0.99 Comm | 0.053118 | 0.053118 | 0.053118 | 0.0 | 3.88 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.126 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1291017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291017 -329.77408 -329.77408 -122.13364 9.0366377 -23.558845 -351.87871 -329.77408 0 1291100 -329.77485 -329.77485 2.8354614 2.3259605 0.15110422 6.0293195 -329.77485 0 1291200 -329.77486 -329.77486 0.55330785 -2.9197448 0.8768648 3.7028035 -329.77486 0 1291300 -329.77486 -329.77486 -0.22884039 -0.55696533 -0.26914849 0.13959266 -329.77486 0 1291400 -329.77486 -329.77486 0.31466493 0.24316048 0.52937652 0.17145779 -329.77486 0 1291500 -329.77486 -329.77486 0.22269408 0.19323097 0.13818083 0.33667045 -329.77486 0 1291600 -329.77486 -329.77486 -0.030116641 -0.013756091 -0.019079772 -0.057514061 -329.77486 0 1291700 -329.77486 -329.77486 -0.0023537683 -0.0063044259 -0.0089360141 0.0081791351 -329.77486 0 1291788 -329.77486 -329.77486 4.7135947e-06 6.6574425e-05 -7.0871711e-05 1.8438071e-05 -329.77486 0 Loop time of 1.18964 on 1 procs for 771 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 = -329.774079114 -329.774859775 -329.774859775 Force two-norm initial, final = 0.453011 3.55101e-07 Force max component initial, final = 0.436936 8.79934e-08 Final line search alpha, max atom move = 1 8.79934e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0329 | 1.0329 | 1.0329 | 0.0 | 86.82 Neigh | 0.012252 | 0.012252 | 0.012252 | 0.0 | 1.03 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 1.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.1259 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291788 -329.80818 -329.80818 -163.49584 34.588944 -32.61584 -492.46064 -329.80818 0 1291800 -329.80958 -329.80958 -8.0477014 -2.3908532 -10.075834 -11.676417 -329.80958 0 1291900 -329.80974 -329.80974 0.10529628 -0.66241988 -1.2734093 2.251718 -329.80974 0 1292000 -329.80974 -329.80974 0.48863516 0.28567791 0.54690595 0.63332163 -329.80974 0 1292100 -329.80974 -329.80974 0.65223113 0.89644733 -0.048633213 1.1088793 -329.80974 0 1292200 -329.80975 -329.80975 0.094183936 0.24796708 -0.00047909112 0.035063821 -329.80975 0 1292300 -329.80975 -329.80975 -0.16013874 -0.25808374 -0.064642826 -0.15768965 -329.80975 0 1292400 -329.80975 -329.80975 0.0069228539 0.011537624 0.047507685 -0.038276747 -329.80975 0 1292490 -329.80975 -329.80975 0.00017450323 0.0001485999 -5.7327573e-05 0.00043223736 -329.80975 0 Loop time of 0.917256 on 1 procs for 702 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808179556 -329.809745109 -329.809745109 Force two-norm initial, final = 0.634888 1.11469e-06 Force max component initial, final = 0.611435 5.36696e-07 Final line search alpha, max atom move = 1 5.36696e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75951 | 0.75951 | 0.75951 | 0.0 | 82.80 Neigh | 0.061301 | 0.061301 | 0.061301 | 0.0 | 6.68 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 1.88 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.07 Other | | 0.07845 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292490 -329.85195 -329.85195 -210.26772 42.517112 -41.526021 -631.79426 -329.85195 0 1292500 -329.85427 -329.85427 -0.4400265 92.612083 -139.2858 45.353634 -329.85427 0 1292600 -329.85459 -329.85459 -2.1974812 -7.3156879 10.417113 -9.6938685 -329.85459 0 1292700 -329.85459 -329.85459 0.32299044 0.33446149 0.28816797 0.34634188 -329.85459 0 1292800 -329.85459 -329.85459 0.058141411 -0.02540965 0.1545939 0.045239979 -329.85459 0 1292900 -329.85459 -329.85459 -0.0043548653 -0.033251433 -0.01214162 0.032328457 -329.85459 0 1293000 -329.85459 -329.85459 -4.8486771e-05 0.0010274554 -0.0023532023 0.0011802866 -329.85459 0 1293100 -329.85459 -329.85459 0.0017216374 0.00083414351 0.0020789789 0.0022517898 -329.85459 0 1293200 -329.85459 -329.85459 3.5874205e-05 3.7219976e-05 3.3745923e-05 3.6656716e-05 -329.85459 0 1293276 -329.85459 -329.85459 -6.6094893e-08 7.262227e-08 -4.4930047e-07 1.7839352e-07 -329.85459 0 Loop time of 0.91384 on 1 procs for 786 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 = -329.851951772 -329.854593781 -329.854593781 Force two-norm initial, final = 0.813978 6.08076e-10 Force max component initial, final = 0.784317 5.57665e-10 Final line search alpha, max atom move = 1 5.57665e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78554 | 0.78554 | 0.78554 | 0.0 | 85.96 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 4.28 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 2.10 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.08 Other | | 0.06909 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1293276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293276 -329.90569 -329.90569 -258.65841 37.186862 -48.009144 -765.15295 -329.90569 0 1293300 -329.90945 -329.90945 -6.4275628 -1.3067631 -17.301984 -0.67394128 -329.90945 0 1293400 -329.90966 -329.90966 5.4083169 8.1151082 10.897065 -2.7872222 -329.90966 0 1293500 -329.90967 -329.90967 -2.1533493 -0.62291143 0.7096255 -6.5467621 -329.90967 0 1293600 -329.90967 -329.90967 -0.035296561 0.20724212 0.075359786 -0.38849159 -329.90967 0 1293700 -329.90967 -329.90967 0.0092622072 0.053273607 -0.022173662 -0.0033133231 -329.90967 0 1293701 -329.90967 -329.90967 -0.043169886 -0.027884278 -0.057387751 -0.044237628 -329.90967 0 Loop time of 0.52032 on 1 procs for 425 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 = -329.905687955 -329.909674228 -329.909674228 Force two-norm initial, final = 0.984344 9.69264e-05 Force max component initial, final = 0.949688 7.12114e-05 Final line search alpha, max atom move = 1 7.12114e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35301 | 0.35301 | 0.35301 | 0.0 | 67.84 Neigh | 0.076108 | 0.076108 | 0.076108 | 0.0 | 14.63 Comm | 0.011982 | 0.011982 | 0.011982 | 0.0 | 2.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.07 Other | | 0.07872 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293701 -329.96952 -329.96952 -300.49423 33.865574 -53.532047 -881.81623 -329.96952 0 1293800 -329.9749 -329.9749 7.4587842 16.5776 0.18160794 5.6171446 -329.9749 0 1293900 -329.97492 -329.97492 -0.88170183 -0.95952158 -2.1488051 0.46322113 -329.97492 0 1294000 -329.97492 -329.97492 -0.76935648 0.55937269 -1.1457513 -1.7216909 -329.97492 0 1294100 -329.97492 -329.97492 0.29095685 0.85295313 0.7573293 -0.73741186 -329.97492 0 1294200 -329.97492 -329.97492 0.022849558 0.18589594 -0.15727427 0.039927006 -329.97492 0 1294300 -329.97492 -329.97492 0.01572033 0.033482922 0.047132468 -0.033454401 -329.97492 0 1294400 -329.97492 -329.97492 -0.13126033 -0.19747357 -0.049651239 -0.14665617 -329.97492 0 1294500 -329.97492 -329.97492 0.0011351137 -0.00082489261 0.0014337144 0.0027965193 -329.97492 0 1294600 -329.97492 -329.97492 3.768827e-05 6.0409142e-05 1.4975444e-05 3.7680223e-05 -329.97492 0 1294700 -329.97492 -329.97492 -2.1530206e-08 -1.994877e-08 -8.5391509e-09 -3.6102698e-08 -329.97492 0 1294755 -329.97492 -329.97492 -3.6763414e-10 3.8876608e-09 3.5220789e-10 -5.3427711e-09 -329.97492 0 Loop time of 1.23978 on 1 procs for 1054 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 = -329.96951819 -329.974920197 -329.974920197 Force two-norm initial, final = 1.13361 3.1358e-11 Force max component initial, final = 1.09422 6.6307e-12 Final line search alpha, max atom move = 1 6.6307e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 81.03 Neigh | 0.083819 | 0.083819 | 0.083819 | 0.0 | 6.76 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 2.23 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.08 Other | | 0.1224 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294755 -330.04215 -330.04215 -321.95451 44.164464 -52.387672 -957.64032 -330.04215 0 1294800 -330.04859 -330.04859 -13.430206 7.0443952 -29.808498 -17.526514 -330.04859 0 1294900 -330.04881 -330.04881 -2.7582655 -2.1088747 -4.5013866 -1.6645351 -330.04881 0 1295000 -330.04881 -330.04881 -1.2197709 -1.4299027 -2.7964656 0.56705552 -330.04881 0 1295100 -330.04881 -330.04881 -0.040569073 0.15656099 -0.15889236 -0.11937585 -330.04881 0 1295200 -330.04881 -330.04881 -0.021722661 0.14925835 -0.33654404 0.12211771 -330.04881 0 1295300 -330.04881 -330.04881 0.022756804 0.018378898 0.024018257 0.025873256 -330.04881 0 1295346 -330.04881 -330.04881 -0.019766938 -0.024090695 -0.015603575 -0.019606545 -330.04881 0 Loop time of 0.51513 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042150185 -330.04880854 -330.04880854 Force two-norm initial, final = 1.23181 4.5546e-05 Force max component initial, final = 1.18799 2.98709e-05 Final line search alpha, max atom move = 1 2.98709e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41351 | 0.41351 | 0.41351 | 0.0 | 80.27 Neigh | 0.037054 | 0.037054 | 0.037054 | 0.0 | 7.19 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 3.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.04722 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295346 -330.12033 -330.12033 -327.77691 51.340921 -48.920049 -985.7516 -330.12033 0 1295400 -330.12758 -330.12758 -3.0620072 3.2136687 -2.992087 -9.4076033 -330.12758 0 1295500 -330.12773 -330.12773 0.55942612 0.75869429 0.45707034 0.46251374 -330.12773 0 1295600 -330.12773 -330.12773 0.3962248 1.8489497 0.51434645 -1.1746217 -330.12773 0 1295700 -330.12773 -330.12773 -0.30249237 -0.96530251 -0.29189833 0.34972372 -330.12773 0 1295800 -330.12773 -330.12773 0.060476024 0.31523486 -0.21312304 0.079316247 -330.12773 0 1295900 -330.12773 -330.12773 0.0088381988 0.015242511 -0.045296218 0.056568304 -330.12773 0 1296000 -330.12773 -330.12773 0.0015877156 -0.0063308726 0.0029043907 0.0081896287 -330.12773 0 1296100 -330.12773 -330.12773 -8.1294238e-05 0.00014958078 -0.00029805525 -9.5408245e-05 -330.12773 0 1296200 -330.12773 -330.12773 7.9009583e-09 -4.6799023e-08 3.5610501e-08 3.4891397e-08 -330.12773 0 1296233 -330.12773 -330.12773 2.4662257e-09 -1.4624836e-09 3.8788793e-09 4.9822813e-09 -330.12773 0 Loop time of 0.87656 on 1 procs for 887 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120326166 -330.127730661 -330.127730661 Force two-norm initial, final = 1.26984 9.54964e-12 Force max component initial, final = 1.22251 6.18035e-12 Final line search alpha, max atom move = 1 6.18035e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7301 | 0.7301 | 0.7301 | 0.0 | 83.29 Neigh | 0.034416 | 0.034416 | 0.034416 | 0.0 | 3.93 Comm | 0.023373 | 0.023373 | 0.023373 | 0.0 | 2.67 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.10 Other | | 0.08762 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296233 -330.1987 -330.1987 -323.9871 36.741946 -47.399268 -961.30399 -330.1987 0 1296300 -330.20618 -330.20618 -24.358118 30.633423 -95.016758 -8.6910189 -330.20618 0 1296400 -330.20631 -330.20631 0.51381403 2.5350979 0.3255087 -1.3191645 -330.20631 0 1296500 -330.20631 -330.20631 0.036802944 -0.076708972 0.026521259 0.16059654 -330.20631 0 1296600 -330.20631 -330.20631 -0.10290643 -0.18117896 -0.21196518 0.084424857 -330.20631 0 1296700 -330.20631 -330.20631 -0.00017121467 0.0059191742 0.00011824297 -0.0065510612 -330.20631 0 1296800 -330.20631 -330.20631 -1.4708501e-05 -1.4632113e-05 -2.7928473e-05 -1.5649165e-06 -330.20631 0 1296900 -330.20631 -330.20631 1.8725949e-05 1.9943781e-05 1.869823e-05 1.7535837e-05 -330.20631 0 1296904 -330.20631 -330.20631 -9.6717567e-07 2.8991934e-06 -1.0469949e-05 4.6692289e-06 -330.20631 0 Loop time of 0.783449 on 1 procs for 671 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 = -330.198703297 -330.206311573 -330.206311573 Force two-norm initial, final = 1.2399 1.54928e-08 Force max component initial, final = 1.19186 1.29778e-08 Final line search alpha, max atom move = 1 1.29778e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60878 | 0.60878 | 0.60878 | 0.0 | 77.71 Neigh | 0.059933 | 0.059933 | 0.059933 | 0.0 | 7.65 Comm | 0.036315 | 0.036315 | 0.036315 | 0.0 | 4.64 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.0776 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 109 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296904 -330.27097 -330.27097 -306.38639 1.2540347 -44.437601 -875.97562 -330.27097 0 1297000 -330.2778 -330.2778 5.8405668 -0.45005176 5.5587696 12.412983 -330.2778 0 1297100 -330.27784 -330.27784 1.1124479 0.065456104 4.0022652 -0.73037755 -330.27784 0 1297200 -330.27784 -330.27784 0.010586703 -0.22857619 -0.029764999 0.2901013 -330.27784 0 1297300 -330.27784 -330.27784 0.025174168 -0.044347544 0.21078397 -0.090913922 -330.27784 0 1297303 -330.27784 -330.27784 0.019908528 0.041363186 0.044570851 -0.026208451 -330.27784 0 Loop time of 0.679529 on 1 procs for 399 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 = -330.27096698 -330.277844155 -330.277844155 Force two-norm initial, final = 1.13122 8.71696e-05 Force max component initial, final = 1.08577 5.52322e-05 Final line search alpha, max atom move = 1 5.52322e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55288 | 0.55288 | 0.55288 | 0.0 | 81.36 Neigh | 0.074802 | 0.074802 | 0.074802 | 0.0 | 11.01 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 1.69 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.05 Other | | 0.03994 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297303 -330.32971 -330.32971 -264.10381 -43.685172 -35.273155 -713.35312 -330.32971 0 1297400 -330.3348 -330.3348 -5.0367598 -10.093452 -9.7452082 4.7283809 -330.3348 0 1297500 -330.33484 -330.33484 0.98824085 0.08885698 1.1558165 1.720049 -330.33484 0 1297600 -330.33484 -330.33484 -0.11802943 -0.31947757 -0.098545623 0.063934902 -330.33484 0 1297700 -330.33484 -330.33484 0.021516255 0.022780399 0.036375867 0.005392499 -330.33484 0 1297800 -330.33484 -330.33484 0.0036978564 0.007095763 0.022596133 -0.018598327 -330.33484 0 1297900 -330.33484 -330.33484 0.00056013238 0.00038529514 0.0043207199 -0.0030256179 -330.33484 0 1298000 -330.33484 -330.33484 2.4882851e-05 2.950661e-05 4.829942e-05 -3.1574762e-06 -330.33484 0 1298068 -330.33484 -330.33484 5.479383e-09 -9.8477702e-08 8.815508e-08 2.6760771e-08 -330.33484 0 Loop time of 1.23163 on 1 procs for 765 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 = -330.329710482 -330.334836328 -330.334836328 Force two-norm initial, final = 0.92438 2.61671e-10 Force max component initial, final = 0.883974 1.2198e-10 Final line search alpha, max atom move = 1 1.2198e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 82.05 Neigh | 0.080068 | 0.080068 | 0.080068 | 0.0 | 6.50 Comm | 0.043543 | 0.043543 | 0.043543 | 0.0 | 3.54 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.09661 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298068 -330.36782 -330.36782 -176.82923 -75.367545 -14.931283 -440.18887 -330.36782 0 1298100 -330.37 -330.37 16.506648 24.700057 9.8483977 14.971489 -330.37 0 1298200 -330.37012 -330.37012 0.021371569 0.57801634 0.67817849 -1.1920801 -330.37012 0 1298300 -330.37012 -330.37012 -0.0045345752 0.69544895 -0.43048432 -0.27856836 -330.37012 0 1298400 -330.37012 -330.37012 0.33915446 0.50572403 0.60778312 -0.096043788 -330.37012 0 1298500 -330.37012 -330.37012 0.015131545 0.023661251 0.0036684291 0.018064955 -330.37012 0 1298600 -330.37012 -330.37012 0.0037566843 -0.0075260755 0.0051597384 0.01363639 -330.37012 0 1298700 -330.37012 -330.37012 0.0016100946 0.0019069816 0.00265367 0.00026963206 -330.37012 0 1298800 -330.37012 -330.37012 6.0883839e-07 4.2517288e-05 -4.886417e-05 8.1733973e-06 -330.37012 0 1298868 -330.37012 -330.37012 -4.9646534e-08 -1.8768023e-07 1.2992588e-07 -9.1185247e-08 -330.37012 0 Loop time of 0.922695 on 1 procs for 800 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 = -330.367822988 -330.370121302 -330.370121302 Force two-norm initial, final = 0.578398 3.42305e-10 Force max component initial, final = 0.545346 2.32457e-10 Final line search alpha, max atom move = 1 2.32457e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76508 | 0.76508 | 0.76508 | 0.0 | 82.92 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 2.20 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 1.99 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.08 Other | | 0.1181 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1298868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298868 -330.37988 -330.37988 -20.897825 -65.643421 31.792451 -28.842505 -330.37988 0 1298900 -330.3801 -330.3801 -18.878024 -7.6010149 -29.468766 -19.56429 -330.3801 0 1299000 -330.38011 -330.38011 0.80910432 1.644142 1.0693732 -0.2862022 -330.38011 0 1299100 -330.38011 -330.38011 0.79372809 0.14909079 1.7457105 0.48638296 -330.38011 0 1299200 -330.38011 -330.38011 0.86371291 1.3660705 -0.3819259 1.6069941 -330.38011 0 1299300 -330.38011 -330.38011 0.69498364 1.1282814 0.55103549 0.40563399 -330.38011 0 1299400 -330.38011 -330.38011 1.2527277 1.5850824 2.5415642 -0.36846342 -330.38011 0 1299500 -330.38012 -330.38012 0.45979135 0.65976893 -0.36280381 1.0824089 -330.38012 0 1299600 -330.38012 -330.38012 -0.49369972 0.12063582 -0.72962171 -0.87211328 -330.38012 0 1299700 -330.38012 -330.38012 -0.039946847 0.035516751 -0.053564436 -0.10179286 -330.38012 0 1299800 -330.38012 -330.38012 -0.003866247 0.00085853314 -0.0077899831 -0.0046672912 -330.38012 0 1299900 -330.38012 -330.38012 -0.0068523507 0.0024172591 -0.013833027 -0.0091412841 -330.38012 0 1299935 -330.38012 -330.38012 0.00019255249 -7.5816319e-05 -0.0015256413 0.002179115 -330.38012 0 Loop time of 0.880907 on 1 procs for 1067 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 = -330.379879268 -330.380115329 -330.380115329 Force two-norm initial, final = 0.111544 3.42052e-06 Force max component initial, final = 0.0813108 2.69919e-06 Final line search alpha, max atom move = 1 2.69919e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76118 | 0.76118 | 0.76118 | 0.0 | 86.41 Neigh | 0.0061052 | 0.0061052 | 0.0061052 | 0.0 | 0.69 Comm | 0.022911 | 0.022911 | 0.022911 | 0.0 | 2.60 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.03 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.11 Other | | 0.08952 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299935 -330.36361 -330.36361 157.08618 -52.050818 96.497059 426.81229 -330.36361 0 1300000 -330.36513 -330.36513 -7.8880327 2.6946136 -9.270735 -17.087977 -330.36513 0 1300100 -330.36515 -330.36515 -0.516138 -0.52320473 -0.63526966 -0.3899396 -330.36515 0 1300200 -330.36515 -330.36515 0.22803834 -0.18333172 0.25948706 0.60795969 -330.36515 0 1300300 -330.36515 -330.36515 0.15161202 0.041192453 0.040367073 0.37327652 -330.36515 0 1300400 -330.36515 -330.36515 -0.0029589309 -0.0023670267 -0.0084131169 0.001903351 -330.36515 0 1300500 -330.36515 -330.36515 7.3221733e-05 0.00029761195 0.00013323713 -0.00021118388 -330.36515 0 1300572 -330.36515 -330.36515 1.0326075e-06 6.0634766e-07 7.1796724e-07 1.7735077e-06 -330.36515 0 Loop time of 0.489057 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 = -330.363613241 -330.365151557 -330.365151557 Force two-norm initial, final = 0.567748 2.9649e-09 Force max component initial, final = 0.528668 2.19647e-09 Final line search alpha, max atom move = 1 2.19647e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40507 | 0.40507 | 0.40507 | 0.0 | 82.83 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 5.01 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 3.10 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.11 Other | | 0.04362 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1300572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300572 -330.32585 -330.32585 247.02979 -76.372662 135.98214 681.4799 -330.32585 0 1300600 -330.32914 -330.32914 -21.040951 -13.016457 -38.193232 -11.913165 -330.32914 0 1300700 -330.32933 -330.32933 4.9526164 6.6976604 3.2586642 4.9015248 -330.32933 0 1300800 -330.32934 -330.32934 0.90714284 1.3983781 0.10751068 1.2155398 -330.32934 0 1300900 -330.32934 -330.32934 -0.055308305 -0.25825687 0.033242242 0.059089718 -330.32934 0 1300999 -330.32934 -330.32934 -0.013050842 -0.015444482 -0.022845755 -0.00086228903 -330.32934 0 Loop time of 0.794407 on 1 procs for 427 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325845305 -330.329338653 -330.329338653 Force two-norm initial, final = 0.90046 3.71767e-05 Force max component initial, final = 0.844205 2.83029e-05 Final line search alpha, max atom move = 1 2.83029e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65521 | 0.65521 | 0.65521 | 0.0 | 82.48 Neigh | 0.059627 | 0.059627 | 0.059627 | 0.0 | 7.51 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 3.34 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.06 Other | | 0.05249 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300999 -330.27503 -330.27503 281.10152 -105.35419 151.18958 797.46916 -330.27503 0 1301000 -330.27531 -330.27531 -274.93698 -441.13539 -302.03223 -81.643331 -330.27531 0 1301100 -330.27962 -330.27962 5.5083935 11.373056 7.816986 -2.6648611 -330.27962 0 1301200 -330.27962 -330.27962 -0.40597511 -1.0354443 0.17925453 -0.36173557 -330.27962 0 1301300 -330.27962 -330.27962 -0.25368507 0.16221957 -0.52281832 -0.40045647 -330.27962 0 1301400 -330.27962 -330.27962 -0.0078225524 0.096555762 -0.12510066 0.0050772464 -330.27962 0 1301500 -330.27962 -330.27962 -0.025292849 -0.0061356591 -0.009351141 -0.060391746 -330.27962 0 1301600 -330.27962 -330.27962 -0.026381353 -0.050079422 -0.030569884 0.0015052482 -330.27962 0 1301700 -330.27962 -330.27962 -0.0095314026 -0.027757081 0.037830447 -0.038667573 -330.27962 0 1301800 -330.27962 -330.27962 2.8077956e-05 1.4064731e-05 3.4154597e-05 3.6014541e-05 -330.27962 0 1301900 -330.27962 -330.27962 3.1944814e-07 8.2036912e-08 8.578889e-07 1.8418604e-08 -330.27962 0 1302000 -330.27962 -330.27962 -1.0022916e-09 8.1046318e-10 -2.8041556e-09 -1.0131826e-09 -330.27962 0 1302015 -330.27962 -330.27962 -1.3084322e-09 2.2291797e-10 -8.1293701e-09 3.9811554e-09 -330.27962 0 Loop time of 1.27661 on 1 procs for 1016 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 = -330.275027512 -330.279624632 -330.279624632 Force two-norm initial, final = 1.05415 1.19262e-11 Force max component initial, final = 0.988048 1.00731e-11 Final line search alpha, max atom move = 1 1.00731e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 80.25 Neigh | 0.09424 | 0.09424 | 0.09424 | 0.0 | 7.38 Comm | 0.041764 | 0.041764 | 0.041764 | 0.0 | 3.27 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.08 Other | | 0.1149 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 83 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302015 -330.2181 -330.2181 285.09401 -122.74828 150.48114 827.54917 -330.2181 0 1302100 -330.22284 -330.22284 13.168627 15.345616 4.3769279 19.783339 -330.22284 0 1302200 -330.22287 -330.22287 1.0719378 0.63935609 2.0764791 0.49997824 -330.22287 0 1302300 -330.22287 -330.22287 -0.012009723 0.0069296158 0.024435026 -0.067393811 -330.22287 0 1302390 -330.22287 -330.22287 0.0027632684 0.0044283517 0.0021596387 0.001701815 -330.22287 0 Loop time of 0.461998 on 1 procs for 375 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 = -330.218098615 -330.222872838 -330.222872838 Force two-norm initial, final = 1.09438 1.36723e-05 Force max component initial, final = 1.02551 5.4902e-06 Final line search alpha, max atom move = 1 5.4902e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38657 | 0.38657 | 0.38657 | 0.0 | 83.67 Neigh | 0.036761 | 0.036761 | 0.036761 | 0.0 | 7.96 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 2.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.08 Other | | 0.0274 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 93 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 : 1302390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302390 -330.16054 -330.16054 275.8769 -116.82871 143.93991 800.51951 -330.16054 0 1302400 -330.1643 -330.1643 279.12249 320.43013 394.86752 122.06982 -330.1643 0 1302500 -330.16486 -330.16486 5.2694632 12.987378 2.3728596 0.44815234 -330.16486 0 1302600 -330.16487 -330.16487 -0.97389017 -1.3851021 0.20850754 -1.7450759 -330.16487 0 1302700 -330.16487 -330.16487 -0.11906428 0.41179974 -0.17310334 -0.59588925 -330.16487 0 1302800 -330.16487 -330.16487 -0.39032434 -0.54453782 -0.0015745012 -0.62486071 -330.16487 0 1302822 -330.16487 -330.16487 0.0046585538 0.013229084 0.01374891 -0.013002332 -330.16487 0 Loop time of 0.725141 on 1 procs for 432 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 = -330.160539825 -330.164869565 -330.164869565 Force two-norm initial, final = 1.05716 4.08965e-05 Force max component initial, final = 0.992197 1.70431e-05 Final line search alpha, max atom move = 1 1.70431e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56811 | 0.56811 | 0.56811 | 0.0 | 78.34 Neigh | 0.056041 | 0.056041 | 0.056041 | 0.0 | 7.73 Comm | 0.027826 | 0.027826 | 0.027826 | 0.0 | 3.84 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.05 Other | | 0.07268 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1302822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302822 -330.10674 -330.10674 253.09816 -96.437734 127.62157 728.11064 -330.10674 0 1302900 -330.11026 -330.11026 -6.5892996 -9.1476571 -8.1742533 -2.4459882 -330.11026 0 1303000 -330.11028 -330.11028 -0.50981438 -0.76294975 -0.95713378 0.19064038 -330.11028 0 1303100 -330.11028 -330.11028 -0.085949696 -0.035041939 -0.0026758048 -0.22013134 -330.11028 0 1303200 -330.11028 -330.11028 0.40030038 0.34844301 0.34028121 0.51217691 -330.11028 0 1303300 -330.11028 -330.11028 -0.00059041812 -0.012873153 0.010704288 0.00039761056 -330.11028 0 1303400 -330.11028 -330.11028 -1.4013473e-05 -0.00014844579 3.7100927e-05 6.930444e-05 -330.11028 0 1303500 -330.11028 -330.11028 -2.5988772e-06 -3.1345299e-06 -2.0121747e-06 -2.6499271e-06 -330.11028 0 1303600 -330.11028 -330.11028 4.1482972e-09 -2.0274299e-07 -4.110014e-07 6.2618928e-07 -330.11028 0 1303637 -330.11028 -330.11028 -2.7979375e-09 4.1164717e-09 -2.0571334e-10 -1.2304571e-08 -330.11028 0 Loop time of 0.914941 on 1 procs for 815 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 = -330.106737331 -330.1102846 -330.1102846 Force two-norm initial, final = 0.958911 3.65957e-11 Force max component initial, final = 0.902625 1.52518e-11 Final line search alpha, max atom move = 1 1.52518e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76554 | 0.76554 | 0.76554 | 0.0 | 83.67 Neigh | 0.032338 | 0.032338 | 0.032338 | 0.0 | 3.53 Comm | 0.048467 | 0.048467 | 0.048467 | 0.0 | 5.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.06763 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1303637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303637 -330.05994 -330.05994 226.22179 -63.156455 111.94528 629.87655 -330.05994 0 1303700 -330.06247 -330.06247 -17.08805 -1.1488423 -29.544862 -20.570445 -330.06247 0 1303800 -330.06251 -330.06251 -0.069230271 0.017825973 -0.20311052 -0.022406264 -330.06251 0 1303900 -330.06251 -330.06251 0.0066032568 0.1695995 -0.11491331 -0.034876422 -330.06251 0 1304000 -330.06251 -330.06251 -0.0054076168 -0.0055681641 -0.0037397529 -0.0069149333 -330.06251 0 1304100 -330.06251 -330.06251 -1.2658704e-05 5.1122179e-06 -1.9070089e-05 -2.4018241e-05 -330.06251 0 1304200 -330.06251 -330.06251 -3.1269059e-07 8.3473691e-07 4.4869646e-06 -6.2597732e-06 -330.06251 0 1304300 -330.06251 -330.06251 7.0809408e-08 1.4009993e-07 -3.3611042e-08 1.0593934e-07 -330.06251 0 1304372 -330.06251 -330.06251 8.5459639e-09 1.17985e-08 1.3728067e-08 1.113253e-10 -330.06251 0 Loop time of 1.00809 on 1 procs for 735 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 = -330.059941197 -330.062510207 -330.062510207 Force two-norm initial, final = 0.826422 2.26084e-11 Force max component initial, final = 0.780993 1.70239e-11 Final line search alpha, max atom move = 1 1.70239e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86472 | 0.86472 | 0.86472 | 0.0 | 85.78 Neigh | 0.018302 | 0.018302 | 0.018302 | 0.0 | 1.82 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 1.88 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.08 Other | | 0.1051 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304372 -330.02207 -330.02207 184.94276 -37.870993 87.556272 505.143 -330.02207 0 1304400 -330.02363 -330.02363 -1.2919412 -1.1694092 -13.96641 11.259996 -330.02363 0 1304500 -330.02371 -330.02371 3.9425334 2.7466791 8.9051966 0.17572462 -330.02371 0 1304600 -330.02371 -330.02371 -0.052640776 -0.12298775 -0.23747145 0.20253687 -330.02371 0 1304700 -330.02371 -330.02371 -0.12924399 0.028148084 -0.049259345 -0.36662071 -330.02371 0 1304800 -330.02371 -330.02371 -0.031552832 -0.031937657 -0.044431474 -0.018289365 -330.02371 0 1304900 -330.02371 -330.02371 -0.0064625893 -0.0042328588 -0.0058497549 -0.0093051542 -330.02371 0 1305000 -330.02371 -330.02371 -0.002519528 0.00050280222 -0.0033572915 -0.0047040947 -330.02371 0 1305100 -330.02371 -330.02371 -0.00066792556 -0.0014290762 7.3245724e-05 -0.0006479462 -330.02371 0 1305158 -330.02371 -330.02371 1.4488131e-05 1.6174735e-05 1.6499473e-05 1.0790187e-05 -330.02371 0 Loop time of 0.857815 on 1 procs for 786 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 = -330.022071077 -330.023710535 -330.023710535 Force two-norm initial, final = 0.660606 3.16855e-08 Force max component initial, final = 0.626436 2.0464e-08 Final line search alpha, max atom move = 1 2.0464e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69518 | 0.69518 | 0.69518 | 0.0 | 81.04 Neigh | 0.026472 | 0.026472 | 0.026472 | 0.0 | 3.09 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 4.73 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.09453 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1305158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305158 -329.99429 -329.99429 135.34317 -14.601215 59.392409 361.23833 -329.99429 0 1305200 -329.99512 -329.99512 9.4240072 1.7783503 20.034684 6.4589869 -329.99512 0 1305300 -329.99514 -329.99514 0.46058573 0.59529329 0.52581569 0.2606482 -329.99514 0 1305400 -329.99514 -329.99514 -0.21095454 -0.10234421 -0.026869594 -0.50364983 -329.99514 0 1305500 -329.99514 -329.99514 -0.097712081 0.15778989 -0.044433655 -0.40649248 -329.99514 0 1305569 -329.99514 -329.99514 0.045925439 0.055300649 0.053613064 0.028862603 -329.99514 0 Loop time of 0.386166 on 1 procs for 411 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 = -329.994290778 -329.995141674 -329.995141674 Force two-norm initial, final = 0.470587 0.000112501 Force max component initial, final = 0.448044 6.85997e-05 Final line search alpha, max atom move = 1 6.85997e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2833 | 0.2833 | 0.2833 | 0.0 | 73.36 Neigh | 0.050879 | 0.050879 | 0.050879 | 0.0 | 13.18 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 2.84 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.04051 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1305569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305569 -329.97745 -329.97745 84.5508 4.5559369 33.501534 215.59493 -329.97745 0 1305600 -329.97774 -329.97774 -6.5567578 -8.1592915 -5.0319512 -6.4790307 -329.97774 0 1305700 -329.97775 -329.97775 0.38870645 0.46532403 0.26110674 0.43968856 -329.97775 0 1305800 -329.97775 -329.97775 0.1036613 -0.030944474 0.20257467 0.1393537 -329.97775 0 1305900 -329.97775 -329.97775 -0.011048877 -0.035889427 0.008867339 -0.0061245432 -329.97775 0 1306000 -329.97775 -329.97775 -1.0343388e-05 0.0014213182 -0.001578231 0.00012588264 -329.97775 0 1306023 -329.97775 -329.97775 -8.3725023e-05 -3.4108753e-05 -0.00023961488 2.2548567e-05 -329.97775 0 Loop time of 0.61929 on 1 procs for 454 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 = -329.977448119 -329.977750845 -329.977750845 Force two-norm initial, final = 0.279964 4.39636e-07 Force max component initial, final = 0.267433 2.97253e-07 Final line search alpha, max atom move = 1 2.97253e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51952 | 0.51952 | 0.51952 | 0.0 | 83.89 Neigh | 0.014784 | 0.014784 | 0.014784 | 0.0 | 2.39 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 4.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05871 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306023 -329.97218 -329.97218 25.015044 3.3156135 8.5570145 63.172505 -329.97218 0 1306100 -329.97221 -329.97221 -0.89041262 -1.2864349 -1.4052309 0.020427944 -329.97221 0 1306200 -329.97221 -329.97221 -0.47651571 -0.91193661 0.13558685 -0.65319737 -329.97221 0 1306300 -329.97221 -329.97221 -0.61351749 0.022602514 -1.2628335 -0.60032146 -329.97221 0 1306400 -329.97221 -329.97221 -0.045146706 -0.051446901 0.031771578 -0.1157648 -329.97221 0 1306500 -329.97221 -329.97221 -0.026011878 -0.022088744 -0.004021139 -0.051925752 -329.97221 0 1306600 -329.97221 -329.97221 -0.0053786631 0.013585455 -0.015003099 -0.014718345 -329.97221 0 1306700 -329.97221 -329.97221 -0.021629905 -0.02435676 -0.025847245 -0.014685711 -329.97221 0 1306713 -329.97221 -329.97221 0.03691148 0.050495051 0.037122598 0.02311679 -329.97221 0 Loop time of 0.861003 on 1 procs for 690 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 = -329.972181604 -329.972214111 -329.972214111 Force two-norm initial, final = 0.0823175 8.63794e-05 Force max component initial, final = 0.0783677 6.26424e-05 Final line search alpha, max atom move = 1 6.26424e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75312 | 0.75312 | 0.75312 | 0.0 | 87.47 Neigh | 0.0057158 | 0.0057158 | 0.0057158 | 0.0 | 0.66 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 1.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.08 Other | | 0.08489 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306713 -329.97859 -329.97859 -38.260963 -7.4604183 -16.216337 -91.106134 -329.97859 0 1306800 -329.97867 -329.97867 -0.49771203 0.27164078 0.085119602 -1.8498965 -329.97867 0 1306900 -329.97867 -329.97867 0.38442615 -0.32772381 0.98069834 0.50030393 -329.97867 0 1307000 -329.97867 -329.97867 0.30729289 -0.16583589 0.64240163 0.44531292 -329.97867 0 1307100 -329.97867 -329.97867 0.13804262 0.15384554 0.14645766 0.11382467 -329.97867 0 1307200 -329.97867 -329.97867 -0.0097511103 0.0022498663 -0.0031990653 -0.028304132 -329.97867 0 1307300 -329.97867 -329.97867 -0.0062472931 -0.024370026 -0.0029916301 0.0086197765 -329.97867 0 1307386 -329.97867 -329.97867 -0.011552086 0.0042980289 -0.019049711 -0.019904577 -329.97867 0 Loop time of 0.942199 on 1 procs for 673 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 = -329.978588898 -329.978673198 -329.978673198 Force two-norm initial, final = 0.121722 3.70667e-05 Force max component initial, final = 0.113023 2.46928e-05 Final line search alpha, max atom move = 1 2.46928e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82149 | 0.82149 | 0.82149 | 0.0 | 87.19 Neigh | 0.0054159 | 0.0054159 | 0.0054159 | 0.0 | 0.57 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 1.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.09992 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1307386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307386 -329.99627 -329.99627 -93.697643 -2.0379645 -40.9782 -238.07676 -329.99627 0 1307400 -329.99667 -329.99667 1.3710767 11.326112 6.3403691 -13.553251 -329.99667 0 1307500 -329.99671 -329.99671 10.581049 9.1628085 23.166098 -0.58575935 -329.99671 0 1307600 -329.99671 -329.99671 0.48116564 -0.075512036 1.1798314 0.33917756 -329.99671 0 1307700 -329.99671 -329.99671 0.1471523 0.029459369 0.37657952 0.035418009 -329.99671 0 1307800 -329.99671 -329.99671 -0.002384958 0.012648263 -0.013568423 -0.0062347146 -329.99671 0 1307900 -329.99671 -329.99671 -0.0082299382 -0.0068739234 -0.0066327334 -0.011183158 -329.99671 0 1308000 -329.99671 -329.99671 -6.3273179e-05 -0.00025845521 -6.5263602e-05 0.00013389927 -329.99671 0 1308100 -329.99671 -329.99671 6.0440647e-05 0.00011837392 -1.798447e-07 6.312786e-05 -329.99671 0 1308200 -329.99671 -329.99671 2.7604866e-08 7.2709507e-08 2.9805966e-09 7.1244954e-09 -329.99671 0 1308279 -329.99671 -329.99671 -8.9953505e-09 2.7581608e-09 -2.5392969e-08 -4.3512433e-09 -329.99671 0 Loop time of 1.57016 on 1 procs for 893 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 = -329.996266959 -329.99671166 -329.99671166 Force two-norm initial, final = 0.312237 3.26883e-11 Force max component initial, final = 0.295339 3.14978e-11 Final line search alpha, max atom move = 1 3.14978e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2757 | 1.2757 | 1.2757 | 0.0 | 81.25 Neigh | 0.082469 | 0.082469 | 0.082469 | 0.0 | 5.25 Comm | 0.039411 | 0.039411 | 0.039411 | 0.0 | 2.51 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.06 Other | | 0.1715 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308279 -330.02451 -330.02451 -142.75033 17.034272 -65.893443 -379.39183 -330.02451 0 1308300 -330.0255 -330.0255 -18.588011 -31.998228 -3.7079909 -20.057813 -330.0255 0 1308400 -330.02558 -330.02558 -0.39732768 -0.23777503 -0.15969735 -0.79451065 -330.02558 0 1308500 -330.02558 -330.02558 0.19667972 0.15231001 0.50836399 -0.070634838 -330.02558 0 1308600 -330.02558 -330.02558 0.2802322 0.50115362 -0.0016494791 0.34119244 -330.02558 0 1308700 -330.02558 -330.02558 0.16510182 0.22680967 0.26311283 0.005382967 -330.02558 0 1308800 -330.02558 -330.02558 -0.00022147543 -0.019275738 0.011873843 0.0067374689 -330.02558 0 1308900 -330.02558 -330.02558 0.00018719537 0.000150444 0.00018934752 0.00022179461 -330.02558 0 1309000 -330.02558 -330.02558 -3.3561533e-08 1.6548788e-06 -7.0106008e-07 -1.0545034e-06 -330.02558 0 1309100 -330.02558 -330.02558 -2.3169505e-09 -2.4081229e-09 -1.7345339e-08 1.280261e-08 -330.02558 0 1309111 -330.02558 -330.02558 8.1383947e-09 -6.9050377e-09 8.7786347e-09 2.2541587e-08 -330.02558 0 Loop time of 1.48909 on 1 procs for 832 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 = -330.024512357 -330.025583523 -330.025583523 Force two-norm initial, final = 0.496665 3.18892e-11 Force max component initial, final = 0.470604 2.7962e-11 Final line search alpha, max atom move = 1 2.7962e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 82.66 Neigh | 0.02579 | 0.02579 | 0.02579 | 0.0 | 1.73 Comm | 0.0516 | 0.0516 | 0.0516 | 0.0 | 3.47 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.06 Other | | 0.1796 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1309111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309111 -330.06258 -330.06258 -189.39668 34.684618 -90.102748 -512.77192 -330.06258 0 1309200 -330.06451 -330.06451 -21.303893 -31.112579 -3.450862 -29.348238 -330.06451 0 1309300 -330.06452 -330.06452 -0.012040116 0.069896465 -0.011229495 -0.094787319 -330.06452 0 1309400 -330.06452 -330.06452 -0.061773586 -0.063631614 -0.11509942 -0.0065897222 -330.06452 0 1309500 -330.06452 -330.06452 0.0045458091 0.05029572 0.0071995214 -0.043857814 -330.06452 0 1309600 -330.06452 -330.06452 -0.0010052946 -0.00073369501 -0.0013065636 -0.00097562511 -330.06452 0 1309700 -330.06452 -330.06452 1.1605138e-05 1.7014493e-05 -3.383579e-05 5.1636712e-05 -330.06452 0 1309800 -330.06452 -330.06452 1.4530906e-07 -6.0762741e-07 1.7774643e-06 -7.339097e-07 -330.06452 0 1309900 -330.06452 -330.06452 5.6417821e-08 3.1602609e-08 6.2213413e-08 7.5437441e-08 -330.06452 0 1309919 -330.06452 -330.06452 -7.2947153e-09 1.4334993e-09 -4.489142e-08 2.1573775e-08 -330.06452 0 Loop time of 0.961173 on 1 procs for 808 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 = -330.062584449 -330.06451835 -330.06451835 Force two-norm initial, final = 0.671054 6.23209e-11 Force max component initial, final = 0.63597 5.56687e-11 Final line search alpha, max atom move = 1 5.56687e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81469 | 0.81469 | 0.81469 | 0.0 | 84.76 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 2.43 Comm | 0.035168 | 0.035168 | 0.035168 | 0.0 | 3.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.0869 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309919 -330.10947 -330.10947 -229.06197 53.949951 -110.92515 -630.2107 -330.10947 0 1310000 -330.11233 -330.11233 -0.6498298 -25.846421 20.451554 3.4453773 -330.11233 0 1310100 -330.11237 -330.11237 -0.76036252 -1.7641469 0.73439663 -1.2513373 -330.11237 0 1310200 -330.11237 -330.11237 -0.64890389 -0.09138279 -0.43024121 -1.4250877 -330.11237 0 1310300 -330.11237 -330.11237 0.054925174 0.60234074 0.15377124 -0.59133646 -330.11237 0 1310400 -330.11237 -330.11237 -0.52551035 -0.94357468 -0.38046726 -0.25248912 -330.11237 0 1310500 -330.11237 -330.11237 -0.019550148 0.30744765 -0.23507225 -0.13102585 -330.11237 0 1310600 -330.11237 -330.11237 -0.0041364623 -0.068944913 0.052731641 0.0038038844 -330.11237 0 1310700 -330.11237 -330.11237 0.0012198571 -0.019116971 -0.0056143164 0.028390859 -330.11237 0 1310752 -330.11237 -330.11237 0.0051193303 0.0072800301 0.0018528236 0.0062251372 -330.11237 0 Loop time of 1.25576 on 1 procs for 833 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 = -330.109471849 -330.112373922 -330.112373922 Force two-norm initial, final = 0.824705 1.21216e-05 Force max component initial, final = 0.781495 9.02471e-06 Final line search alpha, max atom move = 1 9.02471e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 81.90 Neigh | 0.084387 | 0.084387 | 0.084387 | 0.0 | 6.72 Comm | 0.041117 | 0.041117 | 0.041117 | 0.0 | 3.27 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.08 Other | | 0.1006 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310752 -330.16311 -330.16311 -254.65841 78.537172 -124.98738 -717.52501 -330.16311 0 1310800 -330.16678 -330.16678 -14.258558 -13.862104 14.717033 -43.630604 -330.16678 0 1310900 -330.16696 -330.16696 20.109966 -2.3659306 24.299149 38.396679 -330.16696 0 1311000 -330.16698 -330.16698 -3.3660844 -2.3977658 -5.0458527 -2.6546346 -330.16698 0 1311100 -330.16698 -330.16698 0.19027678 0.029080986 0.30897652 0.23277283 -330.16698 0 1311200 -330.16698 -330.16698 0.0066368709 0.014191407 0.0033191939 0.002400012 -330.16698 0 1311300 -330.16698 -330.16698 0.0010801618 0.0025372729 0.00030188608 0.00040132639 -330.16698 0 1311400 -330.16698 -330.16698 0.0011421181 0.00062131496 0.0017861622 0.0010188771 -330.16698 0 1311500 -330.16698 -330.16698 7.6398255e-07 1.0610491e-05 1.0201129e-05 -1.8519672e-05 -330.16698 0 1311600 -330.16698 -330.16698 3.2437978e-09 1.3549885e-09 1.5096389e-09 6.8667662e-09 -330.16698 0 1311700 -330.16698 -330.16698 1.4143869e-09 -7.7311337e-10 1.0284551e-08 -5.2682774e-09 -330.16698 0 1311751 -330.16698 -330.16698 -7.8349178e-09 6.3304174e-09 -9.0474071e-09 -2.0787764e-08 -330.16698 0 Loop time of 1.47008 on 1 procs for 999 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 = -330.163112764 -330.166979707 -330.166979707 Force two-norm initial, final = 0.940054 2.96609e-11 Force max component initial, final = 0.889604 2.5777e-11 Final line search alpha, max atom move = 1 2.5777e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.253 | 1.253 | 1.253 | 0.0 | 85.24 Neigh | 0.065012 | 0.065012 | 0.065012 | 0.0 | 4.42 Comm | 0.031576 | 0.031576 | 0.031576 | 0.0 | 2.15 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.08 Other | | 0.1191 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311751 -330.22026 -330.22026 -265.07534 98.354213 -132.41875 -761.16149 -330.22026 0 1311800 -330.22454 -330.22454 26.601844 19.986261 44.616945 15.202325 -330.22454 0 1311900 -330.22477 -330.22477 -0.6806724 -0.42882503 -1.7841352 0.17094299 -330.22477 0 1312000 -330.22477 -330.22477 0.35256568 0.068395169 0.47844787 0.510854 -330.22477 0 1312100 -330.22477 -330.22477 0.40318348 0.72598025 0.23729531 0.24627488 -330.22477 0 1312200 -330.22477 -330.22477 0.014931558 0.012824104 0.0068770164 0.025093553 -330.22477 0 1312300 -330.22477 -330.22477 0.020466524 0.021897721 0.0019780556 0.037523794 -330.22477 0 1312400 -330.22477 -330.22477 0.0014146378 0.0014472833 -0.00090804637 0.0037046765 -330.22477 0 1312500 -330.22477 -330.22477 2.8859103e-07 -5.8348619e-07 -3.0734506e-07 1.7566043e-06 -330.22477 0 1312543 -330.22477 -330.22477 3.2951673e-07 4.1369297e-07 4.5457004e-07 1.2028717e-07 -330.22477 0 Loop time of 1.12247 on 1 procs for 792 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 = -330.220259555 -330.224773662 -330.224773662 Force two-norm initial, final = 0.999553 7.78004e-10 Force max component initial, final = 0.9435 5.63374e-10 Final line search alpha, max atom move = 1 5.63374e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85931 | 0.85931 | 0.85931 | 0.0 | 76.55 Neigh | 0.03594 | 0.03594 | 0.03594 | 0.0 | 3.20 Comm | 0.051241 | 0.051241 | 0.051241 | 0.0 | 4.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.08 Other | | 0.1749 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312543 -330.27597 -330.27597 -264.55818 100.57891 -139.4368 -754.81666 -330.27597 0 1312600 -330.28048 -330.28048 -55.928018 -18.141784 -94.049743 -55.592527 -330.28048 0 1312700 -330.2806 -330.2806 1.6884654 1.6636912 1.729184 1.6725212 -330.2806 0 1312800 -330.2806 -330.2806 0.26630739 0.37788218 -0.063767088 0.48480709 -330.2806 0 1312900 -330.2806 -330.2806 0.21124983 0.17968977 0.63596988 -0.18191017 -330.2806 0 1313000 -330.2806 -330.2806 0.20238871 0.2403801 0.41814277 -0.051356728 -330.2806 0 1313100 -330.2806 -330.2806 0.014380038 0.0083647267 0.018664825 0.016110561 -330.2806 0 1313200 -330.2806 -330.2806 0.01676604 0.016057309 0.022894437 0.011346374 -330.2806 0 1313300 -330.2806 -330.2806 0.00018784068 0.00020587101 0.00069642126 -0.00033877024 -330.2806 0 1313400 -330.2806 -330.2806 2.7149299e-05 1.8694679e-05 3.53508e-05 2.7402417e-05 -330.2806 0 1313500 -330.2806 -330.2806 1.4042193e-07 2.812484e-07 5.9082201e-08 8.0935192e-08 -330.2806 0 1313555 -330.2806 -330.2806 -3.7520706e-09 -6.1618179e-09 -2.1282231e-09 -2.9661707e-09 -330.2806 0 Loop time of 1.54668 on 1 procs for 1012 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 = -330.275972211 -330.28060187 -330.28060187 Force two-norm initial, final = 0.994068 9.75394e-12 Force max component initial, final = 0.935435 7.63244e-12 Final line search alpha, max atom move = 1 7.63244e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 82.06 Neigh | 0.090933 | 0.090933 | 0.090933 | 0.0 | 5.88 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 1.93 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.07 Other | | 0.1554 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 81 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 : 1313555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313555 -330.32385 -330.32385 -233.50286 96.605194 -132.3937 -664.72008 -330.32385 0 1313600 -330.32758 -330.32758 30.430361 25.936065 9.0649932 56.290026 -330.32758 0 1313700 -330.32777 -330.32777 1.0666688 -2.3726789 0.50086043 5.0718248 -330.32777 0 1313800 -330.32777 -330.32777 2.3139109 2.899734 -0.41688193 4.4588806 -330.32777 0 1313900 -330.32777 -330.32777 0.37949183 0.80940827 -0.32143816 0.6505054 -330.32777 0 1314000 -330.32777 -330.32777 -0.0019113514 -0.0037285192 0.0084117699 -0.010417305 -330.32777 0 1314100 -330.32777 -330.32777 -1.3327125e-05 -4.6679632e-06 6.3393998e-06 -4.1652811e-05 -330.32777 0 1314200 -330.32777 -330.32777 -1.8703565e-08 2.7902805e-07 -4.0107311e-09 -3.3112801e-07 -330.32777 0 1314260 -330.32777 -330.32777 4.7072878e-09 -2.5747739e-10 1.2476229e-08 1.9031114e-09 -330.32777 0 Loop time of 0.980577 on 1 procs for 705 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 = -330.323851389 -330.327773516 -330.327773516 Force two-norm initial, final = 0.880119 6.34333e-11 Force max component initial, final = 0.823603 1.71087e-11 Final line search alpha, max atom move = 1 1.71087e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78563 | 0.78563 | 0.78563 | 0.0 | 80.12 Neigh | 0.070407 | 0.070407 | 0.070407 | 0.0 | 7.18 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 2.26 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.08 Other | | 0.1014 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314260 -330.35608 -330.35608 -172.92166 85.045171 -114.13888 -489.67126 -330.35608 0 1314300 -330.35835 -330.35835 -4.923337 -15.372367 -9.3694338 9.9717902 -330.35835 0 1314400 -330.35846 -330.35846 6.4326743 6.9145575 10.392048 1.9914176 -330.35846 0 1314500 -330.35847 -330.35847 -1.3373726 0.67856651 -2.2111594 -2.479525 -330.35847 0 1314600 -330.35847 -330.35847 0.29011975 -0.31207393 0.66208355 0.52034962 -330.35847 0 1314700 -330.35847 -330.35847 0.010336235 0.023634935 -0.0011697019 0.0085434729 -330.35847 0 1314800 -330.35847 -330.35847 -0.0071023131 -0.012434723 0.014932064 -0.02380428 -330.35847 0 1314879 -330.35847 -330.35847 0.00020171308 9.8444142e-05 0.00098098339 -0.00047428827 -330.35847 0 Loop time of 0.824948 on 1 procs for 619 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 = -330.356077678 -330.358466278 -330.358466278 Force two-norm initial, final = 0.656263 2.11469e-06 Force max component initial, final = 0.606599 1.21517e-06 Final line search alpha, max atom move = 1 1.21517e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66909 | 0.66909 | 0.66909 | 0.0 | 81.11 Neigh | 0.065736 | 0.065736 | 0.065736 | 0.0 | 7.97 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 3.71 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.07 Other | | 0.05885 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314879 -330.36535 -330.36535 -55.937813 85.051078 -74.011776 -178.85274 -330.36535 0 1314900 -330.36579 -330.36579 -27.587762 -54.586376 -14.127183 -14.049726 -330.36579 0 1315000 -330.36586 -330.36586 0.16113868 -0.0047434597 0.12561904 0.36254047 -330.36586 0 1315100 -330.36587 -330.36587 1.3073916 0.91585833 0.46150024 2.5448162 -330.36587 0 1315200 -330.36587 -330.36587 0.24715192 0.13353084 0.56160677 0.04631815 -330.36587 0 1315300 -330.36587 -330.36587 -0.23097737 -0.080855651 -0.19420624 -0.41787022 -330.36587 0 1315400 -330.36587 -330.36587 0.0083088411 0.023181518 0.013006654 -0.011261649 -330.36587 0 1315500 -330.36587 -330.36587 0.054397096 0.052107053 0.050430103 0.060654131 -330.36587 0 1315600 -330.36587 -330.36587 0.015448839 0.024558973 0.0096577189 0.012129823 -330.36587 0 1315700 -330.36587 -330.36587 0.021752885 0.023996039 0.019685378 0.021577238 -330.36587 0 1315800 -330.36587 -330.36587 -0.00017578659 -0.00061948392 3.2718419e-05 5.940572e-05 -330.36587 0 1315830 -330.36587 -330.36587 0.0034703626 0.0068254451 -0.0023621962 0.0059478388 -330.36587 0 Loop time of 0.894708 on 1 procs for 951 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 = -330.365350771 -330.36586842 -330.36586842 Force two-norm initial, final = 0.273456 1.16676e-05 Force max component initial, final = 0.221528 8.45211e-06 Final line search alpha, max atom move = 1 8.45211e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78902 | 0.78902 | 0.78902 | 0.0 | 88.19 Neigh | 0.0193 | 0.0193 | 0.0193 | 0.0 | 2.16 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 2.34 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.06436 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1315830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315830 -330.3461 -330.3461 158.78594 131.65003 -17.300984 362.00877 -330.3461 0 1315900 -330.34736 -330.34736 -2.5843037 -1.1669492 -3.2440052 -3.3419566 -330.34736 0 1316000 -330.34737 -330.34737 1.8109619 4.5669529 1.1026386 -0.23670571 -330.34737 0 1316100 -330.34738 -330.34738 0.13453712 0.11739544 0.39909371 -0.11287779 -330.34738 0 1316200 -330.34738 -330.34738 0.072730697 -0.23062202 0.0934418 0.35537231 -330.34738 0 1316300 -330.34738 -330.34738 0.081146201 -0.039619006 0.18225145 0.10080616 -330.34738 0 1316400 -330.34738 -330.34738 0.06572926 0.029157397 0.08490762 0.083122763 -330.34738 0 1316500 -330.34738 -330.34738 0.010926663 -0.016108127 0.050606664 -0.0017185467 -330.34738 0 1316600 -330.34738 -330.34738 0.012431607 0.014593958 0.012054604 0.010646259 -330.34738 0 1316700 -330.34738 -330.34738 3.1460687e-05 -7.0294902e-05 0.00010085428 6.3822686e-05 -330.34738 0 1316800 -330.34738 -330.34738 8.2685478e-06 4.1357676e-05 -7.7746816e-08 -1.6474286e-05 -330.34738 0 1316900 -330.34738 -330.34738 -2.2649603e-07 -7.2039038e-07 2.4126352e-07 -2.0036122e-07 -330.34738 0 1317000 -330.34738 -330.34738 2.8213593e-09 -1.884068e-08 1.530444e-09 2.5774314e-08 -330.34738 0 1317004 -330.34738 -330.34738 -4.8974367e-08 -7.0966534e-08 -3.0694511e-08 -4.5262056e-08 -330.34738 0 Loop time of 1.02272 on 1 procs for 1174 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346098308 -330.347380236 -330.347380236 Force two-norm initial, final = 0.497773 1.11124e-10 Force max component initial, final = 0.448361 8.7904e-11 Final line search alpha, max atom move = 1 8.7904e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89078 | 0.89078 | 0.89078 | 0.0 | 87.10 Neigh | 0.024602 | 0.024602 | 0.024602 | 0.0 | 2.41 Comm | 0.02596 | 0.02596 | 0.02596 | 0.0 | 2.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.11 Other | | 0.08007 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317004 -330.29981 -330.29981 323.70383 131.82315 24.278059 815.01029 -330.29981 0 1317100 -330.3047 -330.3047 3.2983175 3.9681129 3.2532375 2.6736022 -330.3047 0 1317200 -330.30471 -330.30471 -0.66424163 1.1526363 -3.0734692 -0.071891994 -330.30471 0 1317300 -330.30471 -330.30471 -0.08205278 -0.0064443515 -0.012997888 -0.2267161 -330.30471 0 1317400 -330.30471 -330.30471 -0.39808681 -0.42840506 -0.4766095 -0.28924588 -330.30471 0 1317500 -330.30471 -330.30471 -0.0012674617 -0.0017882463 0.006550809 -0.0085649478 -330.30471 0 1317600 -330.30471 -330.30471 -0.00030970466 -0.0013552158 -0.0017534796 0.0021795815 -330.30471 0 1317700 -330.30471 -330.30471 -0.00036343507 -0.00058126506 -0.00015821871 -0.00035082146 -330.30471 0 1317800 -330.30471 -330.30471 6.3474152e-08 7.0041069e-08 9.3655568e-08 2.672582e-08 -330.30471 0 1317868 -330.30471 -330.30471 1.913165e-08 2.7730269e-08 1.1937317e-09 2.847095e-08 -330.30471 0 Loop time of 1.40074 on 1 procs for 864 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 = -330.299806022 -330.304713039 -330.304713039 Force two-norm initial, final = 1.06326 5.05629e-11 Force max component initial, final = 1.00955 3.5261e-11 Final line search alpha, max atom move = 1 3.5261e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 86.66 Neigh | 0.022412 | 0.022412 | 0.022412 | 0.0 | 1.60 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 3.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.07 Other | | 0.12 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1317868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317868 -330.23621 -330.23621 383.54461 68.995165 44.147605 1037.4911 -330.23621 0 1317900 -330.24341 -330.24341 -13.996405 -27.286083 19.156517 -33.85965 -330.24341 0 1318000 -330.24367 -330.24367 -5.6288613 -9.147956 -5.731874 -2.0067537 -330.24367 0 1318100 -330.24368 -330.24368 -0.33176086 -0.56153444 -0.47567535 0.041927201 -330.24368 0 1318200 -330.24368 -330.24368 -0.3506062 0.1504397 -0.36242012 -0.83983818 -330.24368 0 1318300 -330.24368 -330.24368 0.0003031087 0.0048004961 0.0036057867 -0.0074969566 -330.24368 0 1318400 -330.24368 -330.24368 -0.00058821706 -0.0021895227 -0.00032663975 0.00075151131 -330.24368 0 1318444 -330.24368 -330.24368 1.2634919e-05 1.9418326e-05 4.8336246e-06 1.3652806e-05 -330.24368 0 Loop time of 0.95438 on 1 procs for 576 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 = -330.236205633 -330.243675894 -330.243675894 Force two-norm initial, final = 1.34061 6.19982e-08 Force max component initial, final = 1.28544 2.40706e-08 Final line search alpha, max atom move = 1 2.40706e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82151 | 0.82151 | 0.82151 | 0.0 | 86.08 Neigh | 0.060566 | 0.060566 | 0.060566 | 0.0 | 6.35 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 1.63 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.05608 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318444 -330.16299 -330.16299 394.76681 0.11455583 51.614929 1132.5709 -330.16299 0 1318500 -330.1713 -330.1713 -14.703837 -15.817152 -42.314812 14.020452 -330.1713 0 1318600 -330.17154 -330.17154 0.71908014 -0.3913252 1.8084238 0.74014183 -330.17154 0 1318700 -330.17154 -330.17154 -0.62305083 -0.084342971 -0.68392414 -1.1008854 -330.17154 0 1318800 -330.17154 -330.17154 -0.091184056 0.072282722 -0.35701426 0.011179373 -330.17154 0 1318900 -330.17154 -330.17154 0.2826557 0.31476749 0.25476195 0.27843767 -330.17154 0 1319000 -330.17154 -330.17154 -0.056019098 -0.035075631 -0.11824797 -0.014733695 -330.17154 0 1319100 -330.17154 -330.17154 0.05213802 0.065610788 0.04228962 0.048513653 -330.17154 0 1319200 -330.17154 -330.17154 -0.00076366923 -0.00080982758 -0.00077737119 -0.00070380893 -330.17154 0 1319232 -330.17154 -330.17154 -5.9988063e-05 -0.00045651619 0.00028052933 -3.9773253e-06 -330.17154 0 Loop time of 1.31856 on 1 procs for 788 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 = -330.162990314 -330.171537473 -330.171537473 Force two-norm initial, final = 1.46042 7.28845e-07 Force max component initial, final = 1.40361 5.66068e-07 Final line search alpha, max atom move = 1 5.66068e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98774 | 0.98774 | 0.98774 | 0.0 | 74.91 Neigh | 0.088438 | 0.088438 | 0.088438 | 0.0 | 6.71 Comm | 0.091161 | 0.091161 | 0.091161 | 0.0 | 6.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1502 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319232 -330.08649 -330.08649 383.91213 -48.510199 54.817709 1145.4289 -330.08649 0 1319300 -330.09485 -330.09485 -102.65514 -150.22678 -83.644702 -74.093943 -330.09485 0 1319400 -330.095 -330.095 -0.4589702 -0.37882864 -0.61026613 -0.38781583 -330.095 0 1319500 -330.095 -330.095 -0.36080681 -0.1402817 -0.5154193 -0.42671942 -330.095 0 1319600 -330.095 -330.095 -0.82429063 -1.1184359 -0.54352611 -0.81090991 -330.095 0 1319700 -330.095 -330.095 0.035878541 -0.21632775 0.34193227 -0.017968902 -330.095 0 1319800 -330.095 -330.095 0.00075674641 3.474678e-05 0.0022703099 -3.4817485e-05 -330.095 0 1319900 -330.095 -330.095 5.910201e-05 1.0120057e-05 3.8693627e-05 0.00012849235 -330.095 0 1320000 -330.095 -330.095 -6.1907214e-09 -8.5990353e-08 -7.6351552e-08 1.4376974e-07 -330.095 0 Loop time of 0.893818 on 1 procs for 768 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 = -330.086490521 -330.094997035 -330.094997035 Force two-norm initial, final = 1.47746 3.47531e-10 Force max component initial, final = 1.41993 1.78182e-10 Final line search alpha, max atom move = 1 1.78182e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68346 | 0.68346 | 0.68346 | 0.0 | 76.46 Neigh | 0.10139 | 0.10139 | 0.10139 | 0.0 | 11.34 Comm | 0.032936 | 0.032936 | 0.032936 | 0.0 | 3.68 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.10 Other | | 0.07499 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 93 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 : 1320000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320000 -330.01193 -330.01193 369.07842 -65.376487 59.614506 1112.9972 -330.01193 0 1320100 -330.01963 -330.01963 -10.964971 1.3678749 -3.0269571 -31.23583 -330.01963 0 1320200 -330.01966 -330.01966 -2.1825981 -2.5745891 -4.4918442 0.51863909 -330.01966 0 1320300 -330.01967 -330.01967 -1.2770066 0.57779226 -1.7716794 -2.6371328 -330.01967 0 1320400 -330.01967 -330.01967 0.52942886 -0.04645459 0.60794634 1.0267948 -330.01967 0 1320500 -330.01967 -330.01967 -0.67607146 -1.206547 -0.4287868 -0.39288054 -330.01967 0 1320600 -330.01967 -330.01967 -0.26416989 -0.56635238 -0.11029731 -0.11586 -330.01967 0 1320700 -330.01967 -330.01967 -0.25210353 -0.64465308 -0.026127481 -0.085530039 -330.01967 0 1320800 -330.01967 -330.01967 -0.094808839 -0.0035036826 -0.16758082 -0.11334201 -330.01967 0 1320900 -330.01967 -330.01967 -0.0052501082 0.00096337733 -0.010571174 -0.0061425283 -330.01967 0 1320939 -330.01967 -330.01967 0.023356504 0.024673517 0.019457275 0.025938722 -330.01967 0 Loop time of 0.992198 on 1 procs for 939 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011925731 -330.019665903 -330.019665903 Force two-norm initial, final = 1.43578 6.14123e-05 Force max component initial, final = 1.38011 3.21571e-05 Final line search alpha, max atom move = 1 3.21571e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 79.68 Neigh | 0.096293 | 0.096293 | 0.096293 | 0.0 | 9.71 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 2.67 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.07764 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320939 -330.0549 -330.0549 -165.43182 -49.32002 20.010716 -466.98616 -330.0549 0 1321000 -330.05639 -330.05639 -2.8495816 -1.4991552 2.2854465 -9.3350362 -330.05639 0 1321100 -330.05641 -330.05641 2.1142048 0.91828077 5.3382267 0.086106855 -330.05641 0 1321200 -330.05641 -330.05641 0.18103045 0.54726338 0.040615625 -0.044787647 -330.05641 0 1321300 -330.05642 -330.05642 0.17622553 0.36767195 0.31787049 -0.15686585 -330.05642 0 1321400 -330.05642 -330.05642 0.10250538 -0.014854114 0.027855924 0.29451434 -330.05642 0 1321500 -330.05642 -330.05642 0.037304986 0.041061155 0.018978521 0.051875282 -330.05642 0 1321600 -330.05642 -330.05642 0.011579546 0.017698732 0.012978788 0.0040611184 -330.05642 0 1321663 -330.05642 -330.05642 0.030207994 0.027211687 0.028834478 0.034577818 -330.05642 0 Loop time of 0.943107 on 1 procs for 724 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 = -330.054903376 -330.056415154 -330.056415154 Force two-norm initial, final = 0.603881 6.54131e-05 Force max component initial, final = 0.579217 4.28909e-05 Final line search alpha, max atom move = 1 4.28909e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80593 | 0.80593 | 0.80593 | 0.0 | 85.46 Neigh | 0.041353 | 0.041353 | 0.041353 | 0.0 | 4.38 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 2.21 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.07409 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321663 -329.98163 -329.98163 336.56964 -70.433821 73.106295 1007.0365 -329.98163 0 1321700 -329.98767 -329.98767 3.8852272 -0.23027203 -1.8755762 13.76153 -329.98767 0 1321800 -329.98791 -329.98791 3.4962789 5.7420405 1.4548909 3.2919055 -329.98791 0 1321900 -329.98791 -329.98791 1.1920966 -0.25677064 0.55989861 3.2731618 -329.98791 0 1322000 -329.98792 -329.98792 0.72462603 1.0888339 1.2843635 -0.19931934 -329.98792 0 1322100 -329.98792 -329.98792 -0.010973339 -0.030942531 0.0093480003 -0.011325486 -329.98792 0 1322167 -329.98792 -329.98792 0.0019403815 0.0033182321 0.0081190082 -0.0056160959 -329.98792 0 Loop time of 0.767838 on 1 procs for 504 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 = -329.981625546 -329.987915293 -329.987915293 Force two-norm initial, final = 1.30088 1.37982e-05 Force max component initial, final = 1.24888 1.00712e-05 Final line search alpha, max atom move = 1 1.00712e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63531 | 0.63531 | 0.63531 | 0.0 | 82.74 Neigh | 0.060733 | 0.060733 | 0.060733 | 0.0 | 7.91 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 1.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.05644 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322167 -329.92191 -329.92191 306.61694 -58.365708 71.676056 906.54047 -329.92191 0 1322200 -329.92669 -329.92669 -55.125817 15.548273 -96.174134 -84.751588 -329.92669 0 1322300 -329.9269 -329.9269 16.293781 5.5725796 15.699433 27.609332 -329.9269 0 1322400 -329.9269 -329.9269 -0.72016602 -0.29302275 -0.21311883 -1.6543565 -329.9269 0 1322500 -329.9269 -329.9269 -0.45774558 -0.08340528 -0.47225287 -0.81757857 -329.9269 0 1322600 -329.92691 -329.92691 0.4493469 0.64440429 0.28363793 0.41999847 -329.92691 0 1322700 -329.92691 -329.92691 -0.02655899 -0.032910961 -0.035312272 -0.011453738 -329.92691 0 1322800 -329.92691 -329.92691 -0.02093917 -0.015199681 -0.02821036 -0.019407471 -329.92691 0 1322900 -329.92691 -329.92691 -2.391524e-06 2.2464122e-05 -2.677533e-05 -2.8633648e-06 -329.92691 0 1323000 -329.92691 -329.92691 1.6507634e-06 1.5813627e-06 1.8129937e-06 1.5579338e-06 -329.92691 0 1323100 -329.92691 -329.92691 -9.7628633e-09 -2.2686958e-10 -1.7558839e-08 -1.1502881e-08 -329.92691 0 Loop time of 0.987389 on 1 procs for 933 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 = -329.921911815 -329.926905167 -329.926905167 Force two-norm initial, final = 1.17037 2.8131e-11 Force max component initial, final = 1.12455 2.17862e-11 Final line search alpha, max atom move = 1 2.17862e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84475 | 0.84475 | 0.84475 | 0.0 | 85.55 Neigh | 0.037302 | 0.037302 | 0.037302 | 0.0 | 3.78 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 2.51 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.11 Other | | 0.07938 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323100 -329.87155 -329.87155 266.45909 -49.319649 68.249078 780.44783 -329.87155 0 1323200 -329.87513 -329.87513 -3.2596642 -4.4117749 5.4625439 -10.829762 -329.87513 0 1323300 -329.87515 -329.87515 0.059461772 0.58668076 0.11492623 -0.52322167 -329.87515 0 1323400 -329.87515 -329.87515 0.073797506 -0.11796696 0.64460086 -0.30524138 -329.87515 0 1323500 -329.87515 -329.87515 -0.021073985 -0.025759635 -0.014662781 -0.022799539 -329.87515 0 1323600 -329.87515 -329.87515 0.00030465824 -0.00026246765 0.0016439586 -0.00046751628 -329.87515 0 1323607 -329.87515 -329.87515 -0.00088829182 -0.0011258928 -0.00073400441 -0.00080497823 -329.87515 0 Loop time of 0.456702 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871545135 -329.875146231 -329.875146231 Force two-norm initial, final = 1.00719 1.95117e-06 Force max component initial, final = 0.968364 1.39746e-06 Final line search alpha, max atom move = 1 1.39746e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36544 | 0.36544 | 0.36544 | 0.0 | 80.02 Neigh | 0.032299 | 0.032299 | 0.032299 | 0.0 | 7.07 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 3.25 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04345 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323607 -329.83092 -329.83092 212.03371 -47.563856 54.068984 629.59601 -329.83092 0 1323700 -329.83322 -329.83322 18.059325 18.345053 12.018224 23.814698 -329.83322 0 1323800 -329.83324 -329.83324 -1.8465193 -5.2811437 -0.062845591 -0.19556876 -329.83324 0 1323900 -329.83324 -329.83324 -0.29227514 -0.53802213 -0.61915454 0.28035125 -329.83324 0 1324000 -329.83324 -329.83324 -0.00028503345 0.0047853879 0.011940105 -0.017580593 -329.83324 0 1324100 -329.83324 -329.83324 0.0013028646 2.8865479e-05 0.0019571009 0.0019226273 -329.83324 0 1324200 -329.83324 -329.83324 -3.0622375e-06 5.3405492e-07 -1.1463942e-05 1.7431741e-06 -329.83324 0 1324300 -329.83324 -329.83324 -1.9944548e-07 -1.9681905e-07 -5.0075761e-08 -3.5144164e-07 -329.83324 0 1324380 -329.83324 -329.83324 -7.0296174e-08 -4.2132213e-08 -9.8912087e-08 -6.9844223e-08 -329.83324 0 Loop time of 0.615521 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.830917893 -329.833238006 -329.833238006 Force two-norm initial, final = 0.812635 1.59328e-10 Force max component initial, final = 0.78136 1.22775e-10 Final line search alpha, max atom move = 1 1.22775e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51206 | 0.51206 | 0.51206 | 0.0 | 83.19 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 4.15 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 3.09 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.05799 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1324380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324380 -329.80017 -329.80017 158.83332 -29.074908 39.461174 466.11368 -329.80017 0 1324400 -329.80136 -329.80136 -9.5875679 66.61003 -27.222536 -68.150198 -329.80136 0 1324500 -329.80146 -329.80146 -4.5895879 -3.1267984 -3.6886771 -6.9532881 -329.80146 0 1324600 -329.80146 -329.80146 0.23898444 0.2061735 -0.067226412 0.57800623 -329.80146 0 1324700 -329.80146 -329.80146 0.61031331 1.1841257 0.85957722 -0.21276302 -329.80146 0 1324800 -329.80146 -329.80146 -0.31728844 -0.19010605 -0.0048317676 -0.75692752 -329.80146 0 1324900 -329.80146 -329.80146 -0.11738713 -0.23831125 -0.13680405 0.022953919 -329.80146 0 1325000 -329.80146 -329.80146 -0.061978543 -0.13453174 -0.054726623 0.0033227288 -329.80146 0 1325100 -329.80146 -329.80146 -0.018149799 -0.019181266 -0.017355432 -0.017912699 -329.80146 0 1325200 -329.80146 -329.80146 -0.0014403655 -0.0021903274 0.00049565766 -0.0026264269 -329.80146 0 1325300 -329.80146 -329.80146 -0.0020544606 -0.0005564206 -0.0059271392 0.00032017818 -329.80146 0 1325319 -329.80146 -329.80146 -0.00034108973 -0.0003137306 -0.00049503393 -0.00021450466 -329.80146 0 Loop time of 0.974905 on 1 procs for 939 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 = -329.800173862 -329.801464264 -329.801464264 Force two-norm initial, final = 0.600781 1.19106e-06 Force max component initial, final = 0.578575 6.14556e-07 Final line search alpha, max atom move = 1 6.14556e-07 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83197 | 0.83197 | 0.83197 | 0.0 | 85.34 Neigh | 0.038941 | 0.038941 | 0.038941 | 0.0 | 3.99 Comm | 0.024586 | 0.024586 | 0.024586 | 0.0 | 2.52 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.07819 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1325319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325319 -329.77986 -329.77986 111.67061 0.73638807 26.667827 307.60762 -329.77986 0 1325400 -329.78041 -329.78041 1.0770469 1.1504649 -0.79447579 2.8751515 -329.78041 0 1325500 -329.78042 -329.78042 0.45819132 -0.21442591 1.0430556 0.54594427 -329.78042 0 1325600 -329.78042 -329.78042 0.50557561 0.13432866 0.17696987 1.2054283 -329.78042 0 1325700 -329.78042 -329.78042 0.26458957 0.66928693 -0.60829443 0.73277621 -329.78042 0 1325800 -329.78042 -329.78042 0.039110813 0.07551277 0.029664408 0.012155261 -329.78042 0 1325900 -329.78042 -329.78042 0.0048091071 0.0027269284 0.0062213138 0.0054790792 -329.78042 0 1326000 -329.78042 -329.78042 6.7733899e-05 4.6739621e-05 -8.2782233e-06 0.0001647403 -329.78042 0 1326100 -329.78042 -329.78042 -1.1845693e-08 -1.1315463e-08 -1.3816077e-08 -1.040554e-08 -329.78042 0 1326154 -329.78042 -329.78042 -1.1122607e-08 -1.0435285e-08 -1.0673066e-08 -1.2259471e-08 -329.78042 0 Loop time of 0.996114 on 1 procs for 835 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 = -329.779857162 -329.780418959 -329.780418959 Force two-norm initial, final = 0.395673 2.84575e-11 Force max component initial, final = 0.381879 1.52192e-11 Final line search alpha, max atom move = 1 1.52192e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80316 | 0.80316 | 0.80316 | 0.0 | 80.63 Neigh | 0.020614 | 0.020614 | 0.020614 | 0.0 | 2.07 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 3.47 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.09 Other | | 0.1367 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1326154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326154 -329.77072 -329.77072 55.085151 11.83193 12.664109 140.75941 -329.77072 0 1326200 -329.77084 -329.77084 -9.211654 -11.37883 -14.113164 -2.1429682 -329.77084 0 1326300 -329.77084 -329.77084 0.64614388 0.62745417 1.6019173 -0.29093981 -329.77084 0 1326400 -329.77084 -329.77084 0.81882045 -0.23089351 1.9174641 0.76989081 -329.77084 0 1326500 -329.77084 -329.77084 0.45924129 0.10734934 -0.035017245 1.3053918 -329.77084 0 1326600 -329.77084 -329.77084 -0.0017138075 0.01188985 0.0047864397 -0.021817712 -329.77084 0 1326700 -329.77084 -329.77084 -0.0028718903 -0.0076633165 -0.0041682863 0.003215932 -329.77084 0 1326800 -329.77084 -329.77084 1.0090828e-06 1.0738735e-06 8.9677063e-07 1.0566043e-06 -329.77084 0 1326804 -329.77084 -329.77084 -6.6405157e-07 -1.3226618e-06 -1.8621764e-06 1.1926835e-06 -329.77084 0 Loop time of 0.612995 on 1 procs for 650 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 = -329.770716783 -329.77084263 -329.77084263 Force two-norm initial, final = 0.181931 3.54158e-09 Force max component initial, final = 0.174763 2.31215e-09 Final line search alpha, max atom move = 1 2.31215e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49185 | 0.49185 | 0.49185 | 0.0 | 80.24 Neigh | 0.0090663 | 0.0090663 | 0.0090663 | 0.0 | 1.48 Comm | 0.029134 | 0.029134 | 0.029134 | 0.0 | 4.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.0822 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1326804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326804 -329.77307 -329.77307 -11.853085 -2.7510391 -1.7507417 -31.057475 -329.77307 0 1326900 -329.7731 -329.7731 0.46185738 -0.2101447 0.64287822 0.95283863 -329.7731 0 1327000 -329.7731 -329.7731 0.77652651 0.12543385 0.29458688 1.9095588 -329.7731 0 1327100 -329.7731 -329.7731 0.45770894 0.54404182 0.91822736 -0.089142355 -329.7731 0 1327200 -329.7731 -329.7731 0.10473537 0.16597349 -0.13335353 0.28158615 -329.7731 0 1327300 -329.7731 -329.7731 -0.012154781 -0.015449926 -0.01306627 -0.0079481464 -329.7731 0 1327400 -329.7731 -329.7731 0.0002699552 0.00056858533 0.0012409011 -0.00099962087 -329.7731 0 1327500 -329.7731 -329.7731 6.6209679e-05 5.2880757e-05 8.685122e-05 5.889706e-05 -329.7731 0 1327600 -329.7731 -329.7731 3.4471744e-09 1.123398e-08 -8.2697749e-10 -6.5478739e-11 -329.7731 0 1327628 -329.7731 -329.7731 -5.1098746e-09 8.1076988e-09 -3.1089337e-09 -2.0328389e-08 -329.7731 0 Loop time of 1.05874 on 1 procs for 824 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 = -329.773074944 -329.773097143 -329.773097143 Force two-norm initial, final = 0.0435508 5.18789e-11 Force max component initial, final = 0.0385619 2.52403e-11 Final line search alpha, max atom move = 1 2.52403e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89934 | 0.89934 | 0.89934 | 0.0 | 84.94 Neigh | 0.0089729 | 0.0089729 | 0.0089729 | 0.0 | 0.85 Comm | 0.05706 | 0.05706 | 0.05706 | 0.0 | 5.39 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.08 Other | | 0.09232 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1327628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327628 -329.78672 -329.78672 -73.682461 -9.2800769 -15.76888 -195.99842 -329.78672 0 1327700 -329.78698 -329.78698 -3.3005865 -0.14863174 0.78422742 -10.537355 -329.78698 0 1327800 -329.78698 -329.78698 0.52645881 0.19128364 0.79514235 0.59295044 -329.78698 0 1327900 -329.78698 -329.78698 0.00061463379 0.3991895 -0.33058347 -0.066762125 -329.78698 0 1328000 -329.78698 -329.78698 -0.064875067 -0.06672694 -0.084666616 -0.043231644 -329.78698 0 1328100 -329.78698 -329.78698 0.018406494 -0.0045777737 0.013915917 0.045881339 -329.78698 0 1328200 -329.78698 -329.78698 3.0925208e-06 2.7910308e-05 5.910652e-05 -7.7739266e-05 -329.78698 0 1328300 -329.78698 -329.78698 8.2346643e-05 8.5488575e-05 -6.2064614e-05 0.00022361597 -329.78698 0 1328400 -329.78698 -329.78698 -2.4240357e-08 4.0154608e-08 -4.6169479e-07 3.4881911e-07 -329.78698 0 1328433 -329.78698 -329.78698 -5.5348118e-08 -1.0493882e-07 -4.7069192e-08 -1.4036346e-08 -329.78698 0 Loop time of 1.01978 on 1 procs for 805 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 = -329.786720214 -329.786982113 -329.786982113 Force two-norm initial, final = 0.253494 1.54707e-10 Force max component initial, final = 0.243355 1.30285e-10 Final line search alpha, max atom move = 1 1.30285e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85756 | 0.85756 | 0.85756 | 0.0 | 84.09 Neigh | 0.010247 | 0.010247 | 0.010247 | 0.0 | 1.00 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 1.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.08 Other | | 0.131 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1328433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328433 -329.81101 -329.81101 -123.09672 10.160377 -28.952716 -350.49783 -329.81101 0 1328500 -329.81179 -329.81179 -2.2842773 10.580208 -16.533845 -0.899195 -329.81179 0 1328600 -329.8118 -329.8118 1.0938051 3.9349816 -0.38968713 -0.26387908 -329.8118 0 1328700 -329.8118 -329.8118 0.28894258 0.74056127 0.230989 -0.10472252 -329.8118 0 1328800 -329.8118 -329.8118 -0.14754498 0.12202056 -0.19681748 -0.36783801 -329.8118 0 1328900 -329.8118 -329.8118 -0.12438869 -0.15142505 -0.080779722 -0.14096129 -329.8118 0 1329000 -329.8118 -329.8118 0.0010079672 0.0058116636 -0.026676593 0.023888831 -329.8118 0 1329100 -329.8118 -329.8118 -0.00021839386 -0.00032374321 1.2176343e-05 -0.0003436147 -329.8118 0 1329101 -329.8118 -329.8118 -0.00036036077 -0.0012766812 -0.0010507723 0.0012463711 -329.8118 0 Loop time of 0.872699 on 1 procs for 668 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 = -329.811012056 -329.811804106 -329.811804106 Force two-norm initial, final = 0.452048 2.57707e-06 Force max component initial, final = 0.435156 1.58483e-06 Final line search alpha, max atom move = 1 1.58483e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67273 | 0.67273 | 0.67273 | 0.0 | 77.09 Neigh | 0.067125 | 0.067125 | 0.067125 | 0.0 | 7.69 Comm | 0.030542 | 0.030542 | 0.030542 | 0.0 | 3.50 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.1014 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1329101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329101 -329.84522 -329.84522 -167.09283 32.534859 -41.518488 -492.29486 -329.84522 0 1329200 -329.84681 -329.84681 4.2127852 4.9266485 5.9103194 1.8013876 -329.84681 0 1329300 -329.84682 -329.84682 0.53831814 0.32719052 -0.31728662 1.6050505 -329.84682 0 1329400 -329.84682 -329.84682 0.34805238 0.60333037 0.41596623 0.024860537 -329.84682 0 1329500 -329.84682 -329.84682 0.0039437623 -0.011776275 0.0062820093 0.017325553 -329.84682 0 1329600 -329.84682 -329.84682 0.0045843513 0.0037289955 0.003461906 0.0065621526 -329.84682 0 1329609 -329.84682 -329.84682 -0.0048402663 -0.0055276954 -0.010678816 0.0016857129 -329.84682 0 Loop time of 0.638621 on 1 procs for 508 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 = -329.84522449 -329.846816255 -329.846816255 Force two-norm initial, final = 0.635538 1.57927e-05 Force max component initial, final = 0.611136 1.32548e-05 Final line search alpha, max atom move = 1 1.32548e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53101 | 0.53101 | 0.53101 | 0.0 | 83.15 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 4.21 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 2.11 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.08 Other | | 0.06672 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329609 -329.8891 -329.8891 -214.4657 39.014921 -51.947459 -630.46455 -329.8891 0 1329700 -329.89175 -329.89175 -2.6969071 -1.7005588 -3.4290367 -2.9611256 -329.89175 0 1329800 -329.89177 -329.89177 0.12101785 0.03011541 0.05745906 0.27547908 -329.89177 0 1329900 -329.89177 -329.89177 0.0067125546 0.0045282648 -0.014547933 0.030157332 -329.89177 0 1329931 -329.89177 -329.89177 -0.013602398 -0.020227408 0.00037752659 -0.020957313 -329.89177 0 Loop time of 0.603739 on 1 procs for 322 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 = -329.889097363 -329.891773289 -329.891773289 Force two-norm initial, final = 0.813198 4.27861e-05 Force max component initial, final = 0.782543 2.60147e-05 Final line search alpha, max atom move = 1 2.60147e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52067 | 0.52067 | 0.52067 | 0.0 | 86.24 Neigh | 0.044498 | 0.044498 | 0.044498 | 0.0 | 7.37 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 1.74 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.06 Other | | 0.02764 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329931 -329.94279 -329.94279 -263.29499 33.994662 -61.303719 -762.57591 -329.94279 0 1330000 -329.94671 -329.94671 9.8207937 21.66695 -3.1853696 10.980801 -329.94671 0 1330100 -329.94677 -329.94677 3.9900306 16.352664 -4.6386615 0.25608943 -329.94677 0 1330200 -329.94677 -329.94677 -0.54617159 -0.71354304 0.093735381 -1.0187071 -329.94677 0 1330300 -329.94677 -329.94677 0.81959363 -0.17347958 0.39654131 2.2357191 -329.94677 0 1330400 -329.94677 -329.94677 0.046771314 -0.0536582 0.15052073 0.043451409 -329.94677 0 1330500 -329.94677 -329.94677 0.0071331973 0.0056545127 0.0083640438 0.0073810353 -329.94677 0 1330600 -329.94677 -329.94677 0.00016611571 1.681339e-05 0.00037922593 0.00010230781 -329.94677 0 1330700 -329.94677 -329.94677 3.5298257e-08 1.1269739e-05 -8.5598996e-06 -2.6039449e-06 -329.94677 0 1330800 -329.94677 -329.94677 -1.0261732e-09 5.3577085e-09 -9.9018528e-10 -7.4460428e-09 -329.94677 0 1330843 -329.94677 -329.94677 4.4788184e-11 6.7475479e-10 -3.0847164e-11 -5.0954307e-10 -329.94677 0 Loop time of 1.45376 on 1 procs for 912 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.942791517 -329.946767952 -329.946767952 Force two-norm initial, final = 0.982096 2.339e-12 Force max component initial, final = 0.946336 8.37056e-13 Final line search alpha, max atom move = 1 8.37056e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 82.12 Neigh | 0.047178 | 0.047178 | 0.047178 | 0.0 | 3.25 Comm | 0.039636 | 0.039636 | 0.039636 | 0.0 | 2.73 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.013268 | 0.013268 | 0.013268 | 0.0 | 0.91 Other | | 0.1596 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330843 -330.00598 -330.00598 -299.55353 37.732873 -65.606957 -870.78651 -330.00598 0 1330900 -330.01118 -330.01118 23.303454 29.765516 -8.6294778 48.774323 -330.01118 0 1331000 -330.01129 -330.01129 0.5024748 -0.17610881 1.1290135 0.55451967 -330.01129 0 1331100 -330.01129 -330.01129 0.61198446 1.3847287 -0.31112132 0.762346 -330.01129 0 1331200 -330.01129 -330.01129 -0.094105178 0.39281964 -0.33336463 -0.34177055 -330.01129 0 1331300 -330.01129 -330.01129 0.062394582 -0.029560284 -0.039500419 0.25624445 -330.01129 0 1331400 -330.01129 -330.01129 0.13760834 0.31418816 0.075038019 0.02359886 -330.01129 0 1331500 -330.01129 -330.01129 0.0052558938 -0.029225063 0.027996191 0.016996553 -330.01129 0 1331600 -330.01129 -330.01129 0.0012397631 0.0030232919 -0.0029807503 0.0036767478 -330.01129 0 1331700 -330.01129 -330.01129 1.3819575e-07 1.2755203e-05 -2.7296713e-05 1.4956098e-05 -330.01129 0 1331800 -330.01129 -330.01129 7.7058433e-05 7.5757259e-05 6.0793097e-05 9.4624944e-05 -330.01129 0 1331900 -330.01129 -330.01129 2.390142e-09 -3.0977973e-09 -6.0498684e-09 1.6318092e-08 -330.01129 0 1331909 -330.01129 -330.01129 -2.0130721e-08 -3.6635482e-08 -6.9970666e-09 -1.6759614e-08 -330.01129 0 Loop time of 1.50581 on 1 procs for 1066 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 = -330.005981785 -330.01128776 -330.01128776 Force two-norm initial, final = 1.12075 9.70669e-11 Force max component initial, final = 1.08037 4.54336e-11 Final line search alpha, max atom move = 1 4.54336e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 87.53 Neigh | 0.061256 | 0.061256 | 0.061256 | 0.0 | 4.07 Comm | 0.029757 | 0.029757 | 0.029757 | 0.0 | 1.98 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.08 Other | | 0.09533 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331909 -330.07685 -330.07685 -310.58747 57.227083 -58.611174 -930.37831 -330.07685 0 1332000 -330.08314 -330.08314 -22.639919 -4.6154026 -36.525843 -26.778512 -330.08314 0 1332100 -330.08323 -330.08323 1.2791259 0.68955293 1.8718645 1.2759601 -330.08323 0 1332200 -330.08323 -330.08323 -0.16957583 -0.15135536 1.4749674 -1.8323395 -330.08323 0 1332300 -330.08323 -330.08323 0.016789719 0.006151908 -0.0094881412 0.053705389 -330.08323 0 1332400 -330.08323 -330.08323 0.0071732841 0.0095310559 -0.0058329442 0.01782174 -330.08323 0 1332500 -330.08323 -330.08323 0.0049520906 -0.0076539921 0.0091615717 0.013348692 -330.08323 0 1332600 -330.08323 -330.08323 0.0040470509 0.0042514034 0.0089308473 -0.001041098 -330.08323 0 1332700 -330.08323 -330.08323 -1.1147144e-05 5.738714e-05 -0.000261735 0.00017090643 -330.08323 0 1332800 -330.08323 -330.08323 -7.5290552e-06 -2.794361e-06 -7.8948228e-06 -1.1897982e-05 -330.08323 0 1332900 -330.08323 -330.08323 -3.7370789e-09 -5.3399712e-09 -5.3046853e-09 -5.6658016e-10 -330.08323 0 1332901 -330.08323 -330.08323 1.0531574e-08 7.3930778e-09 7.2034851e-09 1.6998159e-08 -330.08323 0 Loop time of 1.22998 on 1 procs for 992 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 = -330.076849395 -330.083227989 -330.083227989 Force two-norm initial, final = 1.19862 2.71777e-11 Force max component initial, final = 1.15399 2.10878e-11 Final line search alpha, max atom move = 1 2.10878e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 86.66 Neigh | 0.044872 | 0.044872 | 0.044872 | 0.0 | 3.65 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 2.33 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.09 Other | | 0.08924 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332901 -330.15153 -330.15153 -314.14155 61.594409 -56.525853 -947.49322 -330.15153 0 1333000 -330.15842 -330.15842 10.420271 10.844953 7.3947355 13.021124 -330.15842 0 1333100 -330.15847 -330.15847 -0.52229475 -0.7527903 -0.58937369 -0.22472026 -330.15847 0 1333200 -330.15847 -330.15847 -0.48951935 0.0052264891 -0.057219682 -1.4165649 -330.15847 0 1333300 -330.15847 -330.15847 -0.32501347 -0.9121575 0.61484414 -0.67772704 -330.15847 0 1333400 -330.15847 -330.15847 -0.6219367 -0.98703465 -0.67297152 -0.20580395 -330.15847 0 1333500 -330.15847 -330.15847 -0.018992527 -0.045375787 -0.050455127 0.038853334 -330.15847 0 1333600 -330.15847 -330.15847 -0.033204264 -0.087930783 0.0079836352 -0.019665646 -330.15847 0 1333700 -330.15847 -330.15847 -0.0015610678 -0.0016423967 -0.0013441553 -0.0016966513 -330.15847 0 1333800 -330.15847 -330.15847 -6.8893283e-08 -7.7261805e-07 -1.3071661e-06 1.8731043e-06 -330.15847 0 1333900 -330.15847 -330.15847 2.9128087e-08 6.7950248e-08 8.5676391e-09 1.0866373e-08 -330.15847 0 1333908 -330.15847 -330.15847 1.9636837e-08 2.0949138e-08 4.2468809e-08 -4.5074354e-09 -330.15847 0 Loop time of 1.61353 on 1 procs for 1007 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 = -330.151533085 -330.158469781 -330.158469781 Force two-norm initial, final = 1.2223 5.97459e-11 Force max component initial, final = 1.1749 5.26489e-11 Final line search alpha, max atom move = 1 5.26489e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3772 | 1.3772 | 1.3772 | 0.0 | 85.35 Neigh | 0.040741 | 0.040741 | 0.040741 | 0.0 | 2.52 Comm | 0.029446 | 0.029446 | 0.029446 | 0.0 | 1.82 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.07 Other | | 0.1648 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333908 -330.22443 -330.22443 -299.88885 51.660478 -49.327239 -901.99978 -330.22443 0 1334000 -330.23118 -330.23118 5.1075468 28.101064 -6.5747387 -6.2036852 -330.23118 0 1334100 -330.23128 -330.23128 -0.28796626 -0.1513424 -0.2676392 -0.44491719 -330.23128 0 1334200 -330.23128 -330.23128 -0.45105106 -0.74100482 -0.068641664 -0.5435067 -330.23128 0 1334300 -330.23128 -330.23128 -0.0025151656 -0.27054749 -0.3627281 0.6257301 -330.23128 0 1334400 -330.23128 -330.23128 -0.0025621715 0.0033373166 -0.0047194318 -0.0063043992 -330.23128 0 1334500 -330.23128 -330.23128 -0.00095471098 -0.00029261397 -0.0015566187 -0.0010149003 -330.23128 0 1334600 -330.23128 -330.23128 -0.00040081322 -0.00026428989 -0.00056525212 -0.00037289766 -330.23128 0 1334700 -330.23128 -330.23128 1.2151079e-08 -1.3827793e-08 3.066241e-08 1.961862e-08 -330.23128 0 1334800 -330.23128 -330.23128 5.5761783e-09 2.8037e-09 1.1196288e-08 2.7285471e-09 -330.23128 0 1334824 -330.23128 -330.23128 1.0480417e-09 1.1186261e-09 1.3534037e-10 1.8901588e-09 -330.23128 0 Loop time of 0.974527 on 1 procs for 916 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 = -330.224432264 -330.231280832 -330.231280832 Force two-norm initial, final = 1.1652 4.17961e-12 Force max component initial, final = 1.11819 2.34378e-12 Final line search alpha, max atom move = 1 2.34378e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80562 | 0.80562 | 0.80562 | 0.0 | 82.67 Neigh | 0.043442 | 0.043442 | 0.043442 | 0.0 | 4.46 Comm | 0.042462 | 0.042462 | 0.042462 | 0.0 | 4.36 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.08182 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334824 -330.28877 -330.28877 -276.63955 15.141174 -48.318467 -796.74136 -330.28877 0 1334900 -330.29454 -330.29454 1.1023141 -4.067447 -28.009849 35.384238 -330.29454 0 1335000 -330.29459 -330.29459 2.3800861 5.0820869 0.99065256 1.0675188 -330.29459 0 1335100 -330.29459 -330.29459 -0.6770472 -1.1552589 -0.69029917 -0.18558351 -330.29459 0 1335200 -330.29459 -330.29459 -0.27798188 -0.19546882 -0.21268496 -0.42579187 -330.29459 0 1335300 -330.29459 -330.29459 0.10599281 0.25759029 0.12803465 -0.067646518 -330.29459 0 1335390 -330.29459 -330.29459 0.018393817 -0.01148836 0.013371395 0.053298416 -330.29459 0 Loop time of 0.686608 on 1 procs for 566 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 = -330.28877103 -330.294592516 -330.294592516 Force two-norm initial, final = 1.02977 7.10366e-05 Force max component initial, final = 0.987461 6.60719e-05 Final line search alpha, max atom move = 1 6.60719e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55392 | 0.55392 | 0.55392 | 0.0 | 80.67 Neigh | 0.031991 | 0.031991 | 0.031991 | 0.0 | 4.66 Comm | 0.017095 | 0.017095 | 0.017095 | 0.0 | 2.49 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.10 Other | | 0.08281 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1335390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335390 -330.33699 -330.33699 -221.23241 -24.284727 -37.93508 -601.47742 -330.33699 0 1335400 -330.33992 -330.33992 11.907193 100.15183 -251.37356 186.94331 -330.33992 0 1335500 -330.34074 -330.34074 4.9556199 7.2648065 6.9962828 0.60577042 -330.34074 0 1335600 -330.34077 -330.34077 0.74987446 -0.16550012 1.1322342 1.2828893 -330.34077 0 1335700 -330.34077 -330.34077 0.36074947 -0.27850257 1.0840655 0.2766855 -330.34077 0 1335800 -330.34077 -330.34077 0.0118156 -0.00071121948 0.047747462 -0.011589441 -330.34077 0 1335900 -330.34077 -330.34077 0.0067751737 0.071234709 -0.0056008563 -0.045308332 -330.34077 0 1335989 -330.34077 -330.34077 0.0012799816 0.0015035806 0.00051063521 0.0018257289 -330.34077 0 Loop time of 0.767418 on 1 procs for 599 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 = -330.336989385 -330.34076776 -330.34076776 Force two-norm initial, final = 0.779565 3.6417e-06 Force max component initial, final = 0.74528 2.26264e-06 Final line search alpha, max atom move = 1 2.26264e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63491 | 0.63491 | 0.63491 | 0.0 | 82.73 Neigh | 0.041206 | 0.041206 | 0.041206 | 0.0 | 5.37 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 2.43 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.07184 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335989 -330.36242 -330.36242 -117.72376 -48.043747 -16.894353 -288.23319 -330.36242 0 1336000 -330.36333 -330.36333 57.498118 119.94923 55.14578 -2.6006537 -330.36333 0 1336100 -330.36351 -330.36351 -0.58956521 -1.7976863 5.6246404 -5.5956497 -330.36351 0 1336200 -330.36352 -330.36352 1.7371249 2.186556 -0.94331776 3.9681365 -330.36352 0 1336300 -330.36352 -330.36352 1.128793 0.99859811 2.9946239 -0.60684315 -330.36352 0 1336400 -330.36352 -330.36352 0.073724968 -0.10903932 0.34320694 -0.012992712 -330.36352 0 1336500 -330.36352 -330.36352 0.10478943 0.24311005 0.11560023 -0.044341987 -330.36352 0 1336600 -330.36352 -330.36352 -0.033886139 -0.057471404 -0.054336557 0.010149546 -330.36352 0 1336700 -330.36352 -330.36352 0.00025197902 -0.010116729 0.0041820637 0.0066906028 -330.36352 0 1336800 -330.36352 -330.36352 7.4182573e-05 6.7612288e-05 6.3320795e-05 9.1614637e-05 -330.36352 0 1336879 -330.36352 -330.36352 -5.8066661e-07 -4.8081953e-07 -7.0726979e-07 -5.5391052e-07 -330.36352 0 Loop time of 1.00282 on 1 procs for 890 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 = -330.362417771 -330.363522321 -330.363522321 Force two-norm initial, final = 0.38056 1.48011e-09 Force max component initial, final = 0.357074 8.76068e-10 Final line search alpha, max atom move = 1 8.76068e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81741 | 0.81741 | 0.81741 | 0.0 | 81.51 Neigh | 0.042878 | 0.042878 | 0.042878 | 0.0 | 4.28 Comm | 0.042573 | 0.042573 | 0.042573 | 0.0 | 4.25 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.10 Other | | 0.09878 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336879 -330.36038 -330.36038 62.878044 -30.787491 32.028904 187.39272 -330.36038 0 1336900 -330.36081 -330.36081 -17.35178 -35.038582 -0.60946252 -16.407297 -330.36081 0 1337000 -330.36085 -330.36085 1.0847548 1.0986234 1.1467221 1.0089188 -330.36085 0 1337100 -330.36085 -330.36085 -3.4775536 -1.3724707 -3.7168894 -5.3433008 -330.36085 0 1337200 -330.36085 -330.36085 -0.090235194 0.09459015 -0.15107407 -0.21422166 -330.36085 0 1337300 -330.36085 -330.36085 -0.010030442 -0.084512654 0.026270271 0.028151057 -330.36085 0 1337400 -330.36085 -330.36085 -0.0038537696 -0.0073556441 -0.0064506812 0.0022450164 -330.36085 0 1337500 -330.36085 -330.36085 7.9737729e-07 -7.9204816e-07 2.3527456e-05 -2.0343276e-05 -330.36085 0 1337600 -330.36085 -330.36085 -1.1577835e-06 -1.3378685e-06 -9.9373598e-07 -1.1417461e-06 -330.36085 0 1337700 -330.36085 -330.36085 -9.7861355e-09 -1.063e-08 -1.4696593e-08 -4.031813e-09 -330.36085 0 1337773 -330.36085 -330.36085 3.1622055e-10 2.1447882e-10 -5.9939966e-09 6.7281794e-09 -330.36085 0 Loop time of 0.891358 on 1 procs for 894 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 = -330.360383493 -330.360854505 -330.360854505 Force two-norm initial, final = 0.252854 1.12977e-11 Force max component initial, final = 0.232121 8.33356e-12 Final line search alpha, max atom move = 1 8.33356e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75802 | 0.75802 | 0.75802 | 0.0 | 85.04 Neigh | 0.023383 | 0.023383 | 0.023383 | 0.0 | 2.62 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 2.84 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.03 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.11 Other | | 0.08345 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1337773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337773 -330.33162 -330.33162 211.53812 -36.006575 83.352227 587.26871 -330.33162 0 1337800 -330.33416 -330.33416 16.824225 21.167142 4.4338974 24.871637 -330.33416 0 1337900 -330.33429 -330.33429 -1.3155336 -1.2381585 -1.1264428 -1.5819996 -330.33429 0 1338000 -330.33429 -330.33429 -0.49631892 -0.40200923 -0.19155215 -0.89539538 -330.33429 0 1338100 -330.33429 -330.33429 -0.08482232 -0.0097638753 -0.2799335 0.035230415 -330.33429 0 1338200 -330.33429 -330.33429 -0.053314236 0.01607926 -0.18392966 0.0079076951 -330.33429 0 1338300 -330.33429 -330.33429 -0.00010465369 -0.00011442024 -9.0247798e-05 -0.00010929304 -330.33429 0 1338315 -330.33429 -330.33429 0.0011758481 -0.0006492397 0.0031619143 0.0010148699 -330.33429 0 Loop time of 0.767144 on 1 procs for 542 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 = -330.331620984 -330.334291251 -330.334291251 Force two-norm initial, final = 0.765937 4.2177e-06 Force max component initial, final = 0.727477 3.91718e-06 Final line search alpha, max atom move = 1 3.91718e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63853 | 0.63853 | 0.63853 | 0.0 | 83.23 Neigh | 0.021706 | 0.021706 | 0.021706 | 0.0 | 2.83 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 2.55 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.08658 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338315 -330.28482 -330.28482 277.34649 -68.519655 113.30791 787.25122 -330.28482 0 1338400 -330.28932 -330.28932 -0.062565967 -0.45769505 -1.1842602 1.4542574 -330.28932 0 1338500 -330.28934 -330.28934 -1.1448754 0.57642902 -2.7394381 -1.2716171 -330.28934 0 1338600 -330.28934 -330.28934 -0.26128484 -0.11848298 -0.61138277 -0.053988756 -330.28934 0 1338700 -330.28934 -330.28934 0.15289391 0.21091962 0.13938476 0.10837734 -330.28934 0 1338762 -330.28934 -330.28934 -0.029337247 -0.016306948 -0.037928341 -0.033776453 -330.28934 0 Loop time of 0.491737 on 1 procs for 447 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.284824133 -330.28934272 -330.28934272 Force two-norm initial, final = 1.02871 6.64767e-05 Force max component initial, final = 0.975343 4.69958e-05 Final line search alpha, max atom move = 1 4.69958e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33985 | 0.33985 | 0.33985 | 0.0 | 69.11 Neigh | 0.097676 | 0.097676 | 0.097676 | 0.0 | 19.86 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 2.72 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.04031 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338762 -330.22781 -330.22781 300.12268 -98.805468 124.97792 874.19559 -330.22781 0 1338800 -330.23301 -330.23301 19.679392 36.120637 -59.654046 82.571585 -330.23301 0 1338900 -330.23316 -330.23316 -7.6470041 -3.9157426 -10.859824 -8.1654452 -330.23316 0 1339000 -330.23316 -330.23316 0.15642243 0.084008407 0.15287062 0.23238826 -330.23316 0 1339100 -330.23316 -330.23316 -0.13276764 -0.11678246 -0.053159187 -0.22836128 -330.23316 0 1339121 -330.23316 -330.23316 0.010566867 0.010230681 0.009565607 0.011904313 -330.23316 0 Loop time of 0.530451 on 1 procs for 359 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.227808529 -330.233161062 -330.233161062 Force two-norm initial, final = 1.14481 2.85349e-05 Force max component initial, final = 1.08326 1.47481e-05 Final line search alpha, max atom move = 1 1.47481e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39026 | 0.39026 | 0.39026 | 0.0 | 73.57 Neigh | 0.077994 | 0.077994 | 0.077994 | 0.0 | 14.70 Comm | 0.011741 | 0.011741 | 0.011741 | 0.0 | 2.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.04995 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339121 -330.16695 -330.16695 301.04619 -109.57409 129.31295 883.39971 -330.16695 0 1339200 -330.17219 -330.17219 -1.0237315 -7.5912143 18.688685 -14.168665 -330.17219 0 1339300 -330.17222 -330.17222 -0.63356945 -0.96665476 -0.63686859 -0.297185 -330.17222 0 1339400 -330.17222 -330.17222 0.71657556 0.19663854 1.5921301 0.36095801 -330.17222 0 1339500 -330.17222 -330.17222 -0.0032852417 0.013386572 0.0059784042 -0.029220701 -330.17222 0 1339600 -330.17222 -330.17222 -0.015676162 -0.020102261 -0.016218846 -0.010707379 -330.17222 0 1339700 -330.17222 -330.17222 -0.01848031 -0.016049365 -0.016183298 -0.023208266 -330.17222 0 1339780 -330.17222 -330.17222 -0.0034808529 -0.0034899795 0.0022785461 -0.0092311252 -330.17222 0 Loop time of 0.92337 on 1 procs for 659 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 = -330.166952636 -330.172215849 -330.172215849 Force two-norm initial, final = 1.15791 1.51068e-05 Force max component initial, final = 1.09488 1.14388e-05 Final line search alpha, max atom move = 1 1.14388e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77188 | 0.77188 | 0.77188 | 0.0 | 83.59 Neigh | 0.036497 | 0.036497 | 0.036497 | 0.0 | 3.95 Comm | 0.020306 | 0.020306 | 0.020306 | 0.0 | 2.20 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.09381 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339780 -330.10726 -330.10726 284.9069 -105.01978 121.36334 838.37714 -330.10726 0 1339800 -330.11158 -330.11158 0.94300283 24.494967 4.2917544 -25.957712 -330.11158 0 1339900 -330.11193 -330.11193 5.5137558 3.9523779 4.7446611 7.8442283 -330.11193 0 1340000 -330.11193 -330.11193 1.0580722 0.91043601 -0.068450682 2.3322313 -330.11193 0 1340100 -330.11193 -330.11193 0.50361691 2.3150937 0.3306438 -1.1348868 -330.11193 0 1340200 -330.11193 -330.11193 0.13090732 0.22749245 0.1384374 0.026792101 -330.11193 0 1340300 -330.11193 -330.11193 -0.045110285 -0.11467475 0.11427428 -0.13493039 -330.11193 0 1340400 -330.11193 -330.11193 0.004410447 -0.064171535 0.053160538 0.024242338 -330.11193 0 1340500 -330.11193 -330.11193 0.00087766284 0.01155861 -0.0095597706 0.00063414939 -330.11193 0 1340600 -330.11193 -330.11193 6.7102525e-06 0.00012683054 -0.00020757597 0.00010087619 -330.11193 0 1340700 -330.11193 -330.11193 3.4704491e-06 -4.6310964e-07 5.4608124e-06 5.4136446e-06 -330.11193 0 1340760 -330.11193 -330.11193 6.7996158e-09 -1.5926677e-08 3.9055173e-08 -2.7296487e-09 -330.11193 0 Loop time of 1.44691 on 1 procs for 980 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 = -330.107257077 -330.111934381 -330.111934381 Force two-norm initial, final = 1.09831 6.02311e-11 Force max component initial, final = 1.03929 4.84221e-11 Final line search alpha, max atom move = 1 4.84221e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 85.05 Neigh | 0.041781 | 0.041781 | 0.041781 | 0.0 | 2.89 Comm | 0.052338 | 0.052338 | 0.052338 | 0.0 | 3.62 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.07 Other | | 0.1211 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340760 -330.05276 -330.05276 265.30831 -78.844539 114.13511 760.63437 -330.05276 0 1340800 -330.05637 -330.05637 -48.771578 -51.549574 -14.224669 -80.540492 -330.05637 0 1340900 -330.05648 -330.05648 3.2365103 2.3310657 6.4094751 0.96898993 -330.05648 0 1341000 -330.05648 -330.05648 0.39396937 0.38192137 0.3855375 0.41444923 -330.05648 0 1341100 -330.05648 -330.05648 -0.18999812 -0.072459083 -0.1503127 -0.34722257 -330.05648 0 1341200 -330.05648 -330.05648 -0.027147399 -0.10837371 -0.092577793 0.1195093 -330.05648 0 1341300 -330.05648 -330.05648 0.024045278 -0.017023321 0.011592485 0.077566669 -330.05648 0 1341400 -330.05648 -330.05648 -0.016784899 -0.02633622 -0.020187825 -0.003830651 -330.05648 0 1341500 -330.05648 -330.05648 -0.05153035 -0.058855024 -0.025584459 -0.070151567 -330.05648 0 1341600 -330.05648 -330.05648 -2.8629508e-05 -0.00020050449 8.5954713e-05 2.8661254e-05 -330.05648 0 1341700 -330.05648 -330.05648 1.0983356e-05 1.1101707e-05 9.8313227e-06 1.2017039e-05 -330.05648 0 1341800 -330.05648 -330.05648 6.1827132e-09 1.2668431e-08 1.2885451e-09 4.5911631e-09 -330.05648 0 1341856 -330.05648 -330.05648 1.6193962e-09 1.4183087e-08 -1.0589728e-09 -8.2659255e-09 -330.05648 0 Loop time of 0.951796 on 1 procs for 1096 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 = -330.052763125 -330.056481988 -330.056481988 Force two-norm initial, final = 0.994078 2.20873e-11 Force max component initial, final = 0.943117 1.7592e-11 Final line search alpha, max atom move = 1 1.7592e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81213 | 0.81213 | 0.81213 | 0.0 | 85.33 Neigh | 0.027983 | 0.027983 | 0.027983 | 0.0 | 2.94 Comm | 0.032963 | 0.032963 | 0.032963 | 0.0 | 3.46 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.07751 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341856 -330.00611 -330.00611 230.56093 -55.384932 97.650968 649.41675 -330.00611 0 1341900 -330.00874 -330.00874 -14.750847 -9.2288244 -47.128204 12.104488 -330.00874 0 1342000 -330.0088 -330.0088 0.64537082 -0.38192223 -0.34370201 2.6617367 -330.0088 0 1342100 -330.0088 -330.0088 0.54698455 0.87586516 0.21295956 0.55212894 -330.0088 0 1342200 -330.0088 -330.0088 -0.019123668 -0.040575962 -0.033470014 0.016674971 -330.0088 0 1342300 -330.0088 -330.0088 -0.00015602763 -0.0010833372 0.00082352874 -0.00020827441 -330.0088 0 1342400 -330.0088 -330.0088 -1.4289306e-07 -4.6466118e-07 -6.2182793e-07 6.5780993e-07 -330.0088 0 1342493 -330.0088 -330.0088 4.1012237e-09 8.7585952e-09 6.8807612e-09 -3.3356852e-09 -330.0088 0 Loop time of 0.650417 on 1 procs for 637 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 = -330.006108114 -330.008796415 -330.008796415 Force two-norm initial, final = 0.846885 2.96103e-11 Force max component initial, final = 0.805371 1.08651e-11 Final line search alpha, max atom move = 1 1.08651e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47713 | 0.47713 | 0.47713 | 0.0 | 73.36 Neigh | 0.023273 | 0.023273 | 0.023273 | 0.0 | 3.58 Comm | 0.015505 | 0.015505 | 0.015505 | 0.0 | 2.38 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.1338 | | | 20.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342493 -329.96886 -329.96886 184.85722 -37.519677 75.458142 516.63319 -329.96886 0 1342500 -329.97002 -329.97002 -66.724814 -73.543488 -72.471143 -54.15981 -329.97002 0 1342600 -329.97053 -329.97053 1.6503155 -1.784407 4.9579263 1.7774273 -329.97053 0 1342700 -329.97053 -329.97053 1.3940561 1.5278688 1.2491611 1.4051385 -329.97053 0 1342800 -329.97053 -329.97053 -0.033039332 -0.013438479 -0.1249434 0.039263886 -329.97053 0 1342900 -329.97053 -329.97053 -0.0032671063 0.030694649 -0.0013612526 -0.039134716 -329.97053 0 1343000 -329.97053 -329.97053 -0.0010373244 -0.00064389538 -0.0022953691 -0.00017270878 -329.97053 0 1343100 -329.97053 -329.97053 2.4874045e-05 3.9226528e-05 1.6976659e-05 1.8418948e-05 -329.97053 0 1343200 -329.97053 -329.97053 -4.8610655e-08 -8.9116155e-08 9.5381895e-08 -1.520977e-07 -329.97053 0 1343290 -329.97053 -329.97053 2.311914e-08 -6.9964232e-09 3.6308884e-08 4.004496e-08 -329.97053 0 Loop time of 0.894968 on 1 procs for 797 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 = -329.968856683 -329.970531643 -329.970531643 Force two-norm initial, final = 0.672246 7.1717e-11 Force max component initial, final = 0.640818 4.96678e-11 Final line search alpha, max atom move = 1 4.96678e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73087 | 0.73087 | 0.73087 | 0.0 | 81.66 Neigh | 0.038456 | 0.038456 | 0.038456 | 0.0 | 4.30 Comm | 0.035271 | 0.035271 | 0.035271 | 0.0 | 3.94 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.08935 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1343290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343290 -329.94177 -329.94177 135.92427 -14.101307 52.430142 369.44398 -329.94177 0 1343300 -329.94252 -329.94252 -11.191163 7.6141816 -21.147305 -20.040366 -329.94252 0 1343400 -329.94262 -329.94262 -0.63458688 2.3269073 -2.0342723 -2.1963956 -329.94262 0 1343500 -329.94262 -329.94262 -0.31396519 0.15648243 -0.41578884 -0.68258915 -329.94262 0 1343600 -329.94262 -329.94262 -0.45286595 -0.74873184 -0.86252161 0.25265561 -329.94262 0 1343700 -329.94262 -329.94262 -0.093810452 -0.075795035 -0.15490956 -0.05072676 -329.94262 0 1343789 -329.94262 -329.94262 0.02360129 0.027021693 0.021767788 0.022014388 -329.94262 0 Loop time of 0.769564 on 1 procs for 499 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 = -329.941769495 -329.942623183 -329.942623183 Force two-norm initial, final = 0.479081 5.10328e-05 Force max component initial, final = 0.458319 3.35272e-05 Final line search alpha, max atom move = 1 3.35272e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 85.83 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.71 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 1.65 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.07489 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1343789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343789 -329.92565 -329.92565 85.626611 6.2028369 30.439737 220.23726 -329.92565 0 1343800 -329.92591 -329.92591 -7.8602991 -9.6458607 -2.6164795 -11.318557 -329.92591 0 1343900 -329.92594 -329.92594 2.0948147 4.2000791 0.94736569 1.1369994 -329.92594 0 1344000 -329.92594 -329.92594 -0.10331124 -0.4121006 -0.19404037 0.29620726 -329.92594 0 1344100 -329.92594 -329.92594 0.16041181 0.22841051 0.069816877 0.18300805 -329.92594 0 1344200 -329.92594 -329.92594 -0.057549965 -0.039729433 -0.040458491 -0.092461971 -329.92594 0 1344300 -329.92594 -329.92594 -0.00013203929 -7.48593e-05 0.00095138014 -0.0012726387 -329.92594 0 1344400 -329.92594 -329.92594 -0.00029985157 -0.00097193001 -0.00014335164 0.00021572694 -329.92594 0 1344424 -329.92594 -329.92594 -3.2682769e-05 -4.1159774e-05 -3.9674325e-05 -1.7214208e-05 -329.92594 0 Loop time of 0.706106 on 1 procs for 635 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 = -329.925645125 -329.92594438 -329.92594438 Force two-norm initial, final = 0.284917 9.76038e-08 Force max component initial, final = 0.273249 5.10711e-08 Final line search alpha, max atom move = 1 5.10711e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58547 | 0.58547 | 0.58547 | 0.0 | 82.92 Neigh | 0.011698 | 0.011698 | 0.011698 | 0.0 | 1.66 Comm | 0.028067 | 0.028067 | 0.028067 | 0.0 | 3.97 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.08006 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344424 -329.92113 -329.92113 24.767692 4.0502975 8.0626015 62.190177 -329.92113 0 1344500 -329.92116 -329.92116 -0.35352799 -1.1142825 0.8289482 -0.77524967 -329.92116 0 1344600 -329.92116 -329.92116 -0.011312376 -0.077649427 0.075803644 -0.032091345 -329.92116 0 1344700 -329.92116 -329.92116 -0.010829818 0.078230946 -0.081909925 -0.028810475 -329.92116 0 1344800 -329.92116 -329.92116 0.064548518 0.075111106 0.10288369 0.01565076 -329.92116 0 1344900 -329.92116 -329.92116 0.0031299483 -0.0057611981 0.0073925122 0.0077585308 -329.92116 0 1344945 -329.92116 -329.92116 -0.00026504588 -0.00018552286 -0.00089071819 0.00028110341 -329.92116 0 Loop time of 0.440794 on 1 procs for 521 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 = -329.921132105 -329.921163047 -329.921163047 Force two-norm initial, final = 0.0809495 1.23049e-06 Force max component initial, final = 0.077165 1.10522e-06 Final line search alpha, max atom move = 1 1.10522e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36583 | 0.36583 | 0.36583 | 0.0 | 82.99 Neigh | 0.0059059 | 0.0059059 | 0.0059059 | 0.0 | 1.34 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.11 Other | | 0.05608 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344945 -329.9283 -329.9283 -39.12463 -6.8727018 -13.7243 -96.776888 -329.9283 0 1345000 -329.92839 -329.92839 0.91581159 -1.0583307 3.6014866 0.2042789 -329.92839 0 1345100 -329.92839 -329.92839 -0.19889248 -0.15337556 -0.32257231 -0.12072957 -329.92839 0 1345200 -329.92839 -329.92839 0.00047642156 0.001407192 0.00062157271 -0.00059950005 -329.92839 0 1345300 -329.92839 -329.92839 0.0034710137 0.0039767969 0.0037691065 0.0026671376 -329.92839 0 1345400 -329.92839 -329.92839 6.2283972e-07 5.1175019e-07 4.3667557e-07 9.2009339e-07 -329.92839 0 1345500 -329.92839 -329.92839 6.4174802e-08 6.8171323e-08 6.5220551e-08 5.9132533e-08 -329.92839 0 1345524 -329.92839 -329.92839 1.5602955e-08 2.5069214e-08 4.205142e-09 1.7534508e-08 -329.92839 0 Loop time of 0.535653 on 1 procs for 579 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 = -329.928296325 -329.928387738 -329.928387738 Force two-norm initial, final = 0.128302 4.02324e-11 Force max component initial, final = 0.120083 3.11054e-11 Final line search alpha, max atom move = 1 3.11054e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46814 | 0.46814 | 0.46814 | 0.0 | 87.40 Neigh | 0.0063567 | 0.0063567 | 0.0063567 | 0.0 | 1.19 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 2.64 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.04633 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345524 -329.94667 -329.94667 -94.802871 -0.43427385 -35.908828 -248.06551 -329.94667 0 1345600 -329.94713 -329.94713 5.2477661 9.3309739 -6.0820431 12.494368 -329.94713 0 1345700 -329.94713 -329.94713 0.0079463759 0.38126705 -0.13301847 -0.22440945 -329.94713 0 1345800 -329.94713 -329.94713 0.22379346 -0.097791491 0.48282358 0.2863483 -329.94713 0 1345900 -329.94713 -329.94713 0.10917428 -0.0061395757 0.088026911 0.24563551 -329.94713 0 1346000 -329.94713 -329.94713 -0.0038866989 -0.0061350733 0.00070365596 -0.0062286794 -329.94713 0 1346025 -329.94713 -329.94713 0.0099818294 0.01551816 0.0074544213 0.0069729071 -329.94713 0 Loop time of 0.425218 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946671735 -329.947134342 -329.947134342 Force two-norm initial, final = 0.323633 2.36283e-05 Force max component initial, final = 0.307794 1.92527e-05 Final line search alpha, max atom move = 1 1.92527e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35608 | 0.35608 | 0.35608 | 0.0 | 83.74 Neigh | 0.013596 | 0.013596 | 0.013596 | 0.0 | 3.20 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.09 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.04179 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1346025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346025 -329.97551 -329.97551 -145.73372 17.34332 -59.586297 -394.95818 -329.97551 0 1346100 -329.97661 -329.97661 5.0930534 -8.8406217 12.056371 12.063411 -329.97661 0 1346200 -329.97661 -329.97661 0.32557364 1.3202865 -0.73769809 0.39413246 -329.97661 0 1346300 -329.97661 -329.97661 0.37485267 0.54304719 0.38459574 0.19691508 -329.97661 0 1346400 -329.97661 -329.97661 1.4317968 1.6449459 1.2643816 1.3860628 -329.97661 0 1346500 -329.97661 -329.97661 0.0049199975 0.025001656 0.026073407 -0.036315071 -329.97661 0 1346600 -329.97661 -329.97661 -0.00021925177 0.0015957764 0.0047869925 -0.0070405242 -329.97661 0 1346700 -329.97661 -329.97661 -0.0011127532 -0.001132847 0.0030777768 -0.0052831893 -329.97661 0 1346800 -329.97661 -329.97661 -7.0240933e-05 -6.5855756e-05 -7.5420899e-05 -6.9446142e-05 -329.97661 0 1346900 -329.97661 -329.97661 -2.7311147e-07 -1.5292471e-07 -3.8349878e-07 -2.8291092e-07 -329.97661 0 1346910 -329.97661 -329.97661 -1.6904841e-08 -1.3506641e-07 1.0790359e-07 -2.3551701e-08 -329.97661 0 Loop time of 0.809912 on 1 procs for 885 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 = -329.975507663 -329.976613961 -329.976613961 Force two-norm initial, final = 0.514604 2.21914e-10 Force max component initial, final = 0.490015 1.67545e-10 Final line search alpha, max atom move = 1 1.67545e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69767 | 0.69767 | 0.69767 | 0.0 | 86.14 Neigh | 0.016168 | 0.016168 | 0.016168 | 0.0 | 2.00 Comm | 0.022235 | 0.022235 | 0.022235 | 0.0 | 2.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.12 Other | | 0.07274 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1346910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346910 -330.01416 -330.01416 -193.52586 31.500844 -80.450049 -531.62837 -330.01416 0 1347000 -330.01617 -330.01617 -3.4772207 -7.9258811 -2.5124929 0.0067117534 -330.01617 0 1347100 -330.01617 -330.01617 -0.69160532 -1.5485887 -0.39695105 -0.12927626 -330.01617 0 1347200 -330.01617 -330.01617 -0.46998337 0.20844593 -0.66723208 -0.95116396 -330.01617 0 1347300 -330.01617 -330.01617 0.10708865 0.20539666 0.030376718 0.085492582 -330.01617 0 1347400 -330.01617 -330.01617 0.14217587 0.28483757 0.0034784249 0.13821161 -330.01617 0 1347500 -330.01617 -330.01617 0.00041423654 -0.0089355766 0.0093741433 0.00080414302 -330.01617 0 1347600 -330.01617 -330.01617 -0.013854966 -0.010924926 -0.011497793 -0.019142179 -330.01617 0 1347700 -330.01617 -330.01617 -1.8211442e-07 -1.7613759e-06 -2.7436656e-06 3.9586983e-06 -330.01617 0 1347708 -330.01617 -330.01617 -3.5654507e-08 1.3625991e-06 -1.1909744e-06 -2.7858822e-07 -330.01617 0 Loop time of 1.05208 on 1 procs for 798 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 = -330.014156628 -330.016172455 -330.016172455 Force two-norm initial, final = 0.69222 3.58966e-09 Force max component initial, final = 0.659498 1.68991e-09 Final line search alpha, max atom move = 1 1.68991e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86715 | 0.86715 | 0.86715 | 0.0 | 82.42 Neigh | 0.041994 | 0.041994 | 0.041994 | 0.0 | 3.99 Comm | 0.034396 | 0.034396 | 0.034396 | 0.0 | 3.27 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.08 Other | | 0.1076 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1347708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347708 -330.06199 -330.06199 -234.87829 45.412601 -96.482325 -653.56515 -330.06199 0 1347800 -330.06504 -330.06504 -13.384316 2.9579421 -18.956964 -24.153927 -330.06504 0 1347900 -330.06507 -330.06507 0.5797268 -0.093806625 0.34221631 1.4907707 -330.06507 0 1348000 -330.06507 -330.06507 1.0265488 0.94070398 2.4515629 -0.31262037 -330.06507 0 1348100 -330.06507 -330.06507 -0.058215278 0.062564951 -0.033782722 -0.20342806 -330.06507 0 1348200 -330.06507 -330.06507 0.00054558888 0.016358171 0.0076253003 -0.022346705 -330.06507 0 1348300 -330.06507 -330.06507 0.00032649288 0.001395557 -0.00093098579 0.00051490745 -330.06507 0 1348400 -330.06507 -330.06507 1.7418021e-05 7.7853504e-06 2.2148089e-05 2.2320622e-05 -330.06507 0 1348500 -330.06507 -330.06507 2.0202519e-07 -1.3245243e-08 4.0167733e-07 2.176435e-07 -330.06507 0 1348578 -330.06507 -330.06507 4.7952676e-09 6.7418668e-09 -1.2970118e-08 2.0614054e-08 -330.06507 0 Loop time of 0.82068 on 1 procs for 870 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 = -330.061986603 -330.065073052 -330.065073052 Force two-norm initial, final = 0.850272 3.56953e-11 Force max component initial, final = 0.810624 2.55704e-11 Final line search alpha, max atom move = 1 2.55704e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66306 | 0.66306 | 0.66306 | 0.0 | 80.79 Neigh | 0.035186 | 0.035186 | 0.035186 | 0.0 | 4.29 Comm | 0.029985 | 0.029985 | 0.029985 | 0.0 | 3.65 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.10 Other | | 0.09148 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348578 -330.1175 -330.1175 -265.21731 64.367464 -109.10274 -750.91667 -330.1175 0 1348600 -330.12126 -330.12126 52.052855 104.21204 12.888727 39.057803 -330.12126 0 1348700 -330.12159 -330.12159 3.1226954 -6.7926815 10.4324 5.7283674 -330.12159 0 1348800 -330.1216 -330.1216 -0.13266937 -0.37068696 -0.2362005 0.20887934 -330.1216 0 1348900 -330.1216 -330.1216 -0.26748183 -0.032733336 -0.51037349 -0.25933865 -330.1216 0 1349000 -330.1216 -330.1216 -0.0007536493 0.023216644 0.001574365 -0.027051957 -330.1216 0 1349100 -330.1216 -330.1216 -0.00017566157 -0.00014867453 -0.00017306591 -0.00020524428 -330.1216 0 1349200 -330.1216 -330.1216 -2.1255966e-06 -5.1639526e-06 -7.8003377e-06 6.5875004e-06 -330.1216 0 1349300 -330.1216 -330.1216 -5.6448785e-07 1.4932951e-06 8.2900761e-07 -4.0157663e-06 -330.1216 0 1349400 -330.1216 -330.1216 -4.2367616e-09 -5.1458935e-09 -3.7547445e-09 -3.8096469e-09 -330.1216 0 1349445 -330.1216 -330.1216 1.2326977e-09 2.3782074e-09 2.133174e-09 -8.1328843e-10 -330.1216 0 Loop time of 0.726578 on 1 procs for 867 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.117495606 -330.121596264 -330.121596264 Force two-norm initial, final = 0.977076 7.95007e-12 Force max component initial, final = 0.931177 2.94793e-12 Final line search alpha, max atom move = 1 2.94793e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58042 | 0.58042 | 0.58042 | 0.0 | 79.88 Neigh | 0.05459 | 0.05459 | 0.05459 | 0.0 | 7.51 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 3.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.11 Other | | 0.06188 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349445 -330.17769 -330.17769 -278.07702 83.771056 -114.30655 -803.69557 -330.17769 0 1349500 -330.18246 -330.18246 -40.485855 -55.953551 -14.901487 -50.602526 -330.18246 0 1349600 -330.1826 -330.1826 0.25556393 -0.060960803 -0.070731172 0.89838377 -330.1826 0 1349700 -330.1826 -330.1826 -0.64924144 -0.70126458 0.081654491 -1.3281142 -330.1826 0 1349800 -330.1826 -330.1826 -0.23146162 -0.126851 0.0097308641 -0.57726472 -330.1826 0 1349900 -330.1826 -330.1826 0.28617031 0.35904992 0.55851057 -0.059049554 -330.1826 0 1350000 -330.1826 -330.1826 0.13855361 0.065655497 0.0080389017 0.34196643 -330.1826 0 1350100 -330.1826 -330.1826 0.06393766 0.089993752 0.13310917 -0.031289944 -330.1826 0 1350200 -330.1826 -330.1826 -0.041689377 0.018978903 -0.10713682 -0.036910218 -330.1826 0 1350300 -330.1826 -330.1826 -0.0021952324 -0.014468134 0.0055172687 0.0023651686 -330.1826 0 1350387 -330.1826 -330.1826 0.00014541201 0.00029160332 -6.5768635e-06 0.00015120957 -330.1826 0 Loop time of 1.1562 on 1 procs for 942 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 = -330.177692087 -330.182604654 -330.182604654 Force two-norm initial, final = 1.04725 8.02594e-07 Force max component initial, final = 0.996408 3.61356e-07 Final line search alpha, max atom move = 1 3.61356e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9531 | 0.9531 | 0.9531 | 0.0 | 82.43 Neigh | 0.033769 | 0.033769 | 0.033769 | 0.0 | 2.92 Comm | 0.035252 | 0.035252 | 0.035252 | 0.0 | 3.05 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.08 Other | | 0.133 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350387 -330.2382 -330.2382 -275.99281 91.485222 -114.76569 -804.69797 -330.2382 0 1350400 -330.24267 -330.24267 12.114939 -14.272245 -13.758849 64.37591 -330.24267 0 1350500 -330.24333 -330.24333 -15.531204 -32.948155 -16.895985 3.2505279 -330.24333 0 1350600 -330.24335 -330.24335 -1.2002825 -2.3882704 -0.19076661 -1.0218105 -330.24335 0 1350700 -330.24335 -330.24335 -0.26230365 -1.3507141 0.71839905 -0.15459589 -330.24335 0 1350800 -330.24335 -330.24335 0.010970979 0.014979368 -0.0021122847 0.020045853 -330.24335 0 1350900 -330.24335 -330.24335 0.039168749 0.025228696 0.020700267 0.071577285 -330.24335 0 1350947 -330.24335 -330.24335 -0.0032704301 -0.0021726346 -0.0030007857 -0.0046378701 -330.24335 0 Loop time of 0.673647 on 1 procs for 560 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 = -330.238199993 -330.243352735 -330.243352735 Force two-norm initial, final = 1.05064 8.49451e-06 Force max component initial, final = 0.997414 5.74986e-06 Final line search alpha, max atom move = 1 5.74986e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54558 | 0.54558 | 0.54558 | 0.0 | 80.99 Neigh | 0.062213 | 0.062213 | 0.062213 | 0.0 | 9.24 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.11 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.08 Other | | 0.05094 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350947 -330.29283 -330.29283 -252.68508 86.147526 -108.39557 -735.80721 -330.29283 0 1351000 -330.29741 -330.29741 -24.244708 -52.119393 11.896739 -32.511471 -330.29741 0 1351100 -330.2975 -330.2975 -2.8879008 -5.4621895 -1.0884125 -2.1131003 -330.2975 0 1351200 -330.2975 -330.2975 -2.4259726 -4.959955 -3.1998107 0.88184776 -330.2975 0 1351300 -330.2975 -330.2975 -2.1494816 0.14740596 -3.7679073 -2.8279434 -330.2975 0 1351400 -330.2975 -330.2975 -0.0027650083 -0.0028823798 -0.0024408324 -0.0029718128 -330.2975 0 1351500 -330.2975 -330.2975 -0.00020544032 -0.00019463784 -0.0005446866 0.00012300348 -330.2975 0 1351600 -330.2975 -330.2975 -4.9586869e-07 -4.8271696e-07 -3.1164989e-07 -6.9323923e-07 -330.2975 0 1351700 -330.2975 -330.2975 1.9389611e-08 2.3450791e-08 1.7118494e-08 1.7599548e-08 -330.2975 0 1351762 -330.2975 -330.2975 4.5681401e-10 6.8112068e-10 7.5464795e-10 -6.5326617e-11 -330.2975 0 Loop time of 0.684796 on 1 procs for 815 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 = -330.292834294 -330.29750369 -330.29750369 Force two-norm initial, final = 0.962985 1.96023e-12 Force max component initial, final = 0.911825 9.35045e-13 Final line search alpha, max atom move = 1 9.35045e-13 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55423 | 0.55423 | 0.55423 | 0.0 | 80.93 Neigh | 0.050419 | 0.050419 | 0.050419 | 0.0 | 7.36 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 2.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.12 Other | | 0.05883 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351762 -330.33425 -330.33425 -200.3951 73.830482 -90.962694 -584.05308 -330.33425 0 1351800 -330.33735 -330.33735 -11.604463 -75.408534 27.482639 13.112505 -330.33735 0 1351900 -330.33751 -330.33751 0.41670757 -4.1729032 9.1526888 -3.7296629 -330.33751 0 1352000 -330.33751 -330.33751 -0.12930143 0.19263057 -0.26232161 -0.31821324 -330.33751 0 1352100 -330.33751 -330.33751 0.46058612 0.13329859 1.1070272 0.14143261 -330.33751 0 1352200 -330.33751 -330.33751 -0.0012901696 -0.001865794 -0.00050225419 -0.0015024607 -330.33751 0 1352300 -330.33751 -330.33751 0.00058181706 0.00060440127 0.00052421335 0.00061683655 -330.33751 0 1352397 -330.33751 -330.33751 1.0786807e-05 0.00013269052 -8.9506024e-05 -1.0824073e-05 -330.33751 0 Loop time of 0.509255 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334254525 -330.33751176 -330.33751176 Force two-norm initial, final = 0.767368 2.00276e-07 Force max component initial, final = 0.723618 1.64326e-07 Final line search alpha, max atom move = 1 1.64326e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41694 | 0.41694 | 0.41694 | 0.0 | 81.87 Neigh | 0.028638 | 0.028638 | 0.028638 | 0.0 | 5.62 Comm | 0.016183 | 0.016183 | 0.016183 | 0.0 | 3.18 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.11 Other | | 0.0468 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1352397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352397 -330.3548 -330.3548 -104.75939 62.725285 -60.728427 -316.27502 -330.3548 0 1352400 -330.35492 -330.35492 119.38814 -22.536282 124.25085 256.44987 -330.35492 0 1352500 -330.35598 -330.35598 2.1208357 -3.347261 4.9049884 4.8047797 -330.35598 0 1352600 -330.35599 -330.35599 0.31851186 0.37172639 0.4385532 0.14525599 -330.35599 0 1352700 -330.35599 -330.35599 -0.037085386 0.06710092 0.046963756 -0.22532083 -330.35599 0 1352800 -330.35599 -330.35599 -0.00054105289 0.0095164169 -0.013630198 0.0024906228 -330.35599 0 1352900 -330.35599 -330.35599 -0.0001028973 -0.00018107593 -0.00012772344 1.0745259e-07 -330.35599 0 1353000 -330.35599 -330.35599 -1.9849734e-06 -2.6275825e-06 -1.4709331e-06 -1.8564046e-06 -330.35599 0 1353100 -330.35599 -330.35599 -3.2331492e-08 -2.035525e-07 1.8001382e-08 8.8556646e-08 -330.35599 0 1353195 -330.35599 -330.35599 1.775476e-10 1.3398994e-09 1.8702146e-09 -2.6774712e-09 -330.35599 0 Loop time of 0.779787 on 1 procs for 798 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 = -330.354795859 -330.355985942 -330.355985942 Force two-norm initial, final = 0.424134 5.84504e-12 Force max component initial, final = 0.391787 3.31714e-12 Final line search alpha, max atom move = 1 3.31714e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6752 | 0.6752 | 0.6752 | 0.0 | 86.59 Neigh | 0.029393 | 0.029393 | 0.029393 | 0.0 | 3.77 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 2.35 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.05601 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1353195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353195 -330.34863 -330.34863 70.704268 84.27381 -14.982641 142.82163 -330.34863 0 1353200 -330.34892 -330.34892 -114.07764 -108.96925 -119.80626 -113.45741 -330.34892 0 1353300 -330.34905 -330.34905 -3.1118001 -8.0807456 8.5259377 -9.7805924 -330.34905 0 1353400 -330.34905 -330.34905 0.21374379 1.6619527 -1.6913541 0.67063284 -330.34905 0 1353500 -330.34905 -330.34905 0.068996601 0.11608617 0.076875207 0.01402842 -330.34905 0 1353600 -330.34905 -330.34905 0.0028859679 0.020991895 -0.0018985106 -0.01043548 -330.34905 0 1353700 -330.34905 -330.34905 0.00099608516 -0.0033478278 0.00041016125 0.0059259221 -330.34905 0 1353800 -330.34905 -330.34905 6.2283191e-05 0.00011605268 -4.1987619e-06 7.4995654e-05 -330.34905 0 1353900 -330.34905 -330.34905 3.8019468e-07 4.4260702e-07 3.5604757e-07 3.4192945e-07 -330.34905 0 1353938 -330.34905 -330.34905 6.0634774e-08 4.1565342e-07 -3.0089795e-07 6.7148853e-08 -330.34905 0 Loop time of 0.536523 on 1 procs for 743 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 = -330.348630921 -330.349052445 -330.349052445 Force two-norm initial, final = 0.22038 8.11542e-10 Force max component initial, final = 0.176903 5.14847e-10 Final line search alpha, max atom move = 1 5.14847e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45939 | 0.45939 | 0.45939 | 0.0 | 85.62 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 2.02 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.94 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.13 Other | | 0.04965 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1353938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353938 -330.31382 -330.31382 261.65079 100.34819 27.253634 657.35055 -330.31382 0 1354000 -330.31708 -330.31708 -6.5664062 37.311764 -3.3033043 -53.707679 -330.31708 0 1354100 -330.31716 -330.31716 -0.92511851 -0.94783554 -3.9891472 2.1616272 -330.31716 0 1354200 -330.31716 -330.31716 0.62819516 0.30228864 0.12324424 1.4590526 -330.31716 0 1354300 -330.31716 -330.31716 0.28129102 0.46526631 0.18506089 0.19354585 -330.31716 0 1354400 -330.31716 -330.31716 -0.00050715634 0.001923563 -0.0041866297 0.00074159769 -330.31716 0 1354500 -330.31716 -330.31716 2.7280595e-05 -0.00032428691 0.00030613019 9.9998507e-05 -330.31716 0 1354600 -330.31716 -330.31716 8.6017671e-08 -1.2325258e-06 4.0606382e-06 -2.5700594e-06 -330.31716 0 1354662 -330.31716 -330.31716 -3.2242197e-08 -4.1611137e-08 -4.1819363e-08 -1.3296092e-08 -330.31716 0 Loop time of 0.686816 on 1 procs for 724 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 = -330.313820264 -330.317157667 -330.317157667 Force two-norm initial, final = 0.857149 1.05404e-10 Force max component initial, final = 0.814262 5.18139e-11 Final line search alpha, max atom move = 1 5.18139e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56729 | 0.56729 | 0.56729 | 0.0 | 82.60 Neigh | 0.026048 | 0.026048 | 0.026048 | 0.0 | 3.79 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.49 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.020671 | 0.020671 | 0.020671 | 0.0 | 3.01 Other | | 0.05557 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354662 -330.25873 -330.25873 340.68527 48.160002 48.303609 925.59219 -330.25873 0 1354700 -330.26461 -330.26461 31.44631 -1.4467248 95.815293 -0.029639218 -330.26461 0 1354800 -330.26481 -330.26481 -3.2187054 0.41199266 -8.7355958 -1.332513 -330.26481 0 1354900 -330.26482 -330.26482 -1.644938 0.32148286 -1.441132 -3.8151649 -330.26482 0 1355000 -330.26482 -330.26482 -0.58466164 -1.8858514 -0.9470744 1.0789409 -330.26482 0 1355100 -330.26482 -330.26482 0.14858052 -0.0069240553 0.14413751 0.30852811 -330.26482 0 1355200 -330.26482 -330.26482 0.16327057 -0.10863982 0.13008822 0.46836331 -330.26482 0 1355300 -330.26482 -330.26482 0.10434539 0.20998366 0.17854788 -0.075495356 -330.26482 0 1355400 -330.26482 -330.26482 -0.052780396 -0.013709967 0.13291146 -0.27754268 -330.26482 0 1355467 -330.26482 -330.26482 0.0054296142 0.0040547955 -0.002939347 0.015173394 -330.26482 0 Loop time of 0.720922 on 1 procs for 805 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258728869 -330.264818919 -330.264818919 Force two-norm initial, final = 1.19578 2.98445e-05 Force max component initial, final = 1.14675 1.87949e-05 Final line search alpha, max atom move = 1 1.87949e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59575 | 0.59575 | 0.59575 | 0.0 | 82.64 Neigh | 0.033541 | 0.033541 | 0.033541 | 0.0 | 4.65 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 2.65 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.07161 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 93 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 : 1355467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355467 -330.19163 -330.19163 362.78541 -16.859983 55.136602 1050.0796 -330.19163 0 1355500 -330.19878 -330.19878 -9.3620058 3.0271409 44.758209 -75.871367 -330.19878 0 1355600 -330.19913 -330.19913 1.8241617 -0.80630424 8.2256987 -1.9469094 -330.19913 0 1355700 -330.19914 -330.19914 3.1062036 -0.47669192 7.7096497 2.0856529 -330.19914 0 1355800 -330.19914 -330.19914 0.11533303 0.34483868 -0.13398723 0.13514764 -330.19914 0 1355900 -330.19914 -330.19914 0.0065693591 0.0018163919 0.020040777 -0.0021490919 -330.19914 0 1356000 -330.19914 -330.19914 4.1067867e-07 2.1330699e-05 -1.4151562e-05 -5.9471007e-06 -330.19914 0 1356100 -330.19914 -330.19914 -4.7464503e-08 6.8778498e-07 -3.8891451e-07 -4.4126398e-07 -330.19914 0 1356200 -330.19914 -330.19914 -1.0507779e-08 -6.8975607e-09 -6.3699274e-08 3.9073499e-08 -330.19914 0 1356259 -330.19914 -330.19914 -1.483676e-08 -1.874809e-08 8.3979091e-09 -3.4160098e-08 -330.19914 0 Loop time of 0.641798 on 1 procs for 792 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191634419 -330.199139685 -330.199139685 Force two-norm initial, final = 1.35518 4.98047e-11 Force max component initial, final = 1.30129 4.2322e-11 Final line search alpha, max atom move = 1 4.2322e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50679 | 0.50679 | 0.50679 | 0.0 | 78.96 Neigh | 0.037871 | 0.037871 | 0.037871 | 0.0 | 5.90 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 2.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.11 Other | | 0.07768 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356259 -330.11926 -330.11926 363.53598 -59.77113 62.633288 1087.7458 -330.11926 0 1356300 -330.12676 -330.12676 15.683448 25.563063 -10.54691 32.03419 -330.12676 0 1356400 -330.12703 -330.12703 1.6095666 2.0445094 6.9227874 -4.1385971 -330.12703 0 1356500 -330.12705 -330.12705 -0.52170207 -0.62665535 -0.38206495 -0.55638591 -330.12705 0 1356600 -330.12705 -330.12705 -0.21285683 0.01694737 -0.32934213 -0.32617573 -330.12705 0 1356700 -330.12705 -330.12705 -0.048437339 -0.053485542 -0.030195486 -0.061630988 -330.12705 0 1356800 -330.12705 -330.12705 -0.0018579876 -0.0016366917 -0.0018460688 -0.0020912024 -330.12705 0 1356900 -330.12705 -330.12705 -7.8375866e-06 7.9914818e-05 -0.00012861058 2.5182998e-05 -330.12705 0 1357000 -330.12705 -330.12705 -1.8727012e-07 1.9812227e-06 -1.2840859e-06 -1.2589472e-06 -330.12705 0 1357030 -330.12705 -330.12705 -6.509818e-08 -8.1443898e-08 -6.6681693e-08 -4.7168949e-08 -330.12705 0 Loop time of 1.11668 on 1 procs for 771 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 = -330.119264406 -330.127045459 -330.127045459 Force two-norm initial, final = 1.4051 1.63749e-10 Force max component initial, final = 1.3483 1.01005e-10 Final line search alpha, max atom move = 1 1.01005e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91314 | 0.91314 | 0.91314 | 0.0 | 81.77 Neigh | 0.079569 | 0.079569 | 0.079569 | 0.0 | 7.13 Comm | 0.040283 | 0.040283 | 0.040283 | 0.0 | 3.61 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.07 Other | | 0.08276 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357030 -330.04726 -330.04726 350.44236 -78.976755 66.116882 1064.187 -330.04726 0 1357100 -330.05441 -330.05441 7.9427288 18.474976 -3.3693108 8.7225215 -330.05441 0 1357200 -330.05448 -330.05448 1.2324396 0.46150807 2.3999356 0.83587518 -330.05448 0 1357300 -330.05448 -330.05448 1.2623188 2.5735078 1.4946293 -0.28118054 -330.05448 0 1357400 -330.05448 -330.05448 1.0462605 0.46619449 0.51395615 2.1586309 -330.05448 0 1357500 -330.05448 -330.05448 0.29828577 0.64942388 0.37988039 -0.13444697 -330.05448 0 1357600 -330.05448 -330.05448 0.20812671 -0.10156808 0.53310832 0.1928399 -330.05448 0 1357700 -330.05448 -330.05448 0.12383741 0.026726282 0.015363931 0.32942201 -330.05448 0 1357800 -330.05448 -330.05448 -0.0038826018 -0.005056764 -0.00082639594 -0.0057646454 -330.05448 0 1357860 -330.05448 -330.05448 -0.00022642457 0.00089897463 -0.0043267623 0.002748514 -330.05448 0 Loop time of 1.0693 on 1 procs for 830 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 = -330.047261655 -330.054484947 -330.054484947 Force two-norm initial, final = 1.37559 6.47785e-06 Force max component initial, final = 1.31944 5.36573e-06 Final line search alpha, max atom move = 1 5.36573e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88863 | 0.88863 | 0.88863 | 0.0 | 83.10 Neigh | 0.056522 | 0.056522 | 0.056522 | 0.0 | 5.29 Comm | 0.035459 | 0.035459 | 0.035459 | 0.0 | 3.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.08 Other | | 0.08762 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357860 -330.09268 -330.09268 -178.04208 -49.520717 11.52535 -496.13088 -330.09268 0 1357900 -330.09437 -330.09437 7.8543621 -0.52611148 11.118064 12.971134 -330.09437 0 1358000 -330.09442 -330.09442 0.91047606 1.8662365 -2.4028592 3.2680509 -330.09442 0 1358100 -330.09442 -330.09442 -0.41361338 -0.16802418 0.01180436 -1.0846203 -330.09442 0 1358200 -330.09442 -330.09442 -0.4636815 -1.3724118 -0.12625384 0.10762116 -330.09442 0 1358300 -330.09442 -330.09442 0.095125694 0.036015217 0.2187132 0.030648665 -330.09442 0 1358400 -330.09442 -330.09442 0.071820884 0.042522278 0.12986516 0.043075219 -330.09442 0 1358500 -330.09442 -330.09442 0.042508906 0.011881168 0.080400308 0.03524524 -330.09442 0 1358600 -330.09442 -330.09442 9.767734e-05 -0.0018513179 0.0027509673 -0.0006066174 -330.09442 0 1358700 -330.09442 -330.09442 1.297322e-05 2.4111629e-05 2.6488581e-05 -1.1680551e-05 -330.09442 0 1358800 -330.09442 -330.09442 -1.5787376e-08 -5.7413769e-10 4.3009963e-09 -5.1088987e-08 -330.09442 0 1358847 -330.09442 -330.09442 2.7756535e-09 1.0098762e-08 5.6604288e-09 -7.4322302e-09 -330.09442 0 Loop time of 1.3086 on 1 procs for 987 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 = -330.092676969 -330.0944212 -330.0944212 Force two-norm initial, final = 0.641358 1.83721e-11 Force max component initial, final = 0.615283 1.25222e-11 Final line search alpha, max atom move = 1 1.25222e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 83.86 Neigh | 0.062053 | 0.062053 | 0.062053 | 0.0 | 4.74 Comm | 0.028061 | 0.028061 | 0.028061 | 0.0 | 2.14 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.08 Other | | 0.1197 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1358847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358847 -330.02172 -330.02172 325.18296 -79.930134 86.370384 969.10863 -330.02172 0 1358900 -330.02749 -330.02749 -4.1289093 -11.285558 -1.1505731 0.049403419 -330.02749 0 1359000 -330.02762 -330.02762 -0.46526567 -0.08236825 -1.0203726 -0.29305614 -330.02762 0 1359100 -330.02763 -330.02763 0.33929649 -0.29435728 0.52583964 0.78640711 -330.02763 0 1359200 -330.02763 -330.02763 0.29317628 1.2735207 -0.92206221 0.52807035 -330.02763 0 1359300 -330.02763 -330.02763 0.02020239 0.037012754 0.019082347 0.0045120688 -330.02763 0 1359400 -330.02763 -330.02763 0.0093887004 0.0061810933 0.019105493 0.0028795152 -330.02763 0 1359500 -330.02763 -330.02763 0.0012671533 0.00070370655 0.0026378838 0.0004598697 -330.02763 0 1359545 -330.02763 -330.02763 -0.022891531 -0.018325646 -0.034089004 -0.016259943 -330.02763 0 Loop time of 1.00548 on 1 procs for 698 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 = -330.021718705 -330.02762535 -330.02762535 Force two-norm initial, final = 1.25523 5.23347e-05 Force max component initial, final = 1.20168 4.22786e-05 Final line search alpha, max atom move = 1 4.22786e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72943 | 0.72943 | 0.72943 | 0.0 | 72.55 Neigh | 0.089487 | 0.089487 | 0.089487 | 0.0 | 8.90 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 1.84 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.1672 | | | 16.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1359545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359545 -329.9624 -329.9624 298.87979 -65.371267 83.38074 878.6299 -329.9624 0 1359600 -329.96709 -329.96709 -6.3541819 10.834839 -20.446225 -9.4511605 -329.96709 0 1359700 -329.9672 -329.9672 -1.3396507 -2.0504102 -1.684879 -0.28366286 -329.9672 0 1359800 -329.9672 -329.9672 0.01165943 -0.10547068 0.19022101 -0.049772038 -329.9672 0 1359900 -329.9672 -329.9672 -0.00024635621 0.0027088823 0.001614282 -0.0050622329 -329.9672 0 1360000 -329.9672 -329.9672 -5.6126143e-05 -0.0001994261 -0.00053026097 0.00056130864 -329.9672 0 1360017 -329.9672 -329.9672 -0.00055965405 -0.00055661888 0.00089507373 -0.002017417 -329.9672 0 Loop time of 0.373962 on 1 procs for 472 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 = -329.962403667 -329.967204707 -329.967204707 Force two-norm initial, final = 1.1372 3.69895e-06 Force max component initial, final = 1.08975 2.50185e-06 Final line search alpha, max atom move = 1 2.50185e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30375 | 0.30375 | 0.30375 | 0.0 | 81.22 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 6.05 Comm | 0.012228 | 0.012228 | 0.012228 | 0.0 | 3.27 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.14 Other | | 0.03475 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360017 -329.91196 -329.91196 262.46103 -51.186443 78.051535 760.518 -329.91196 0 1360100 -329.91542 -329.91542 5.5218709 3.1634492 2.8016437 10.60052 -329.91542 0 1360200 -329.91546 -329.91546 1.0580791 1.9497539 0.5670551 0.65742827 -329.91546 0 1360300 -329.91546 -329.91546 0.37741281 0.28889857 0.47797491 0.36536496 -329.91546 0 1360400 -329.91546 -329.91546 -0.10134136 -0.3471616 -0.015102175 0.058239695 -329.91546 0 1360500 -329.91546 -329.91546 -0.11132563 -0.13972849 -0.062256092 -0.13199231 -329.91546 0 1360600 -329.91546 -329.91546 0.00062960054 -0.01373028 0.0082341378 0.0073849438 -329.91546 0 1360641 -329.91546 -329.91546 -0.00023981502 -0.0026319403 -2.9154372e-05 0.0019416496 -329.91546 0 Loop time of 0.5995 on 1 procs for 624 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 = -329.911963554 -329.915456051 -329.915456051 Force two-norm initial, final = 0.983646 4.10721e-06 Force max component initial, final = 0.943485 3.26622e-06 Final line search alpha, max atom move = 1 3.26622e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46609 | 0.46609 | 0.46609 | 0.0 | 77.75 Neigh | 0.023257 | 0.023257 | 0.023257 | 0.0 | 3.88 Comm | 0.042752 | 0.042752 | 0.042752 | 0.0 | 7.13 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.06674 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360641 -329.8711 -329.8711 213.3013 -43.976689 64.722847 619.15774 -329.8711 0 1360700 -329.87334 -329.87334 -2.1312725 -5.7614213 2.855175 -3.4875712 -329.87334 0 1360800 -329.87337 -329.87337 -0.26846233 -0.078711512 -1.1374512 0.41077571 -329.87337 0 1360900 -329.87337 -329.87337 -0.32403247 -0.34500644 -0.83741438 0.21032342 -329.87337 0 1361000 -329.87337 -329.87337 0.28800054 0.18943548 0.25830592 0.41626021 -329.87337 0 1361100 -329.87337 -329.87337 -0.012256946 -0.030147789 -0.069668951 0.063045903 -329.87337 0 1361200 -329.87337 -329.87337 0.014498384 -0.00026376995 0.0089688182 0.034790104 -329.87337 0 1361300 -329.87337 -329.87337 -0.00094259675 -0.013300885 0.0064046444 0.0040684499 -329.87337 0 1361400 -329.87337 -329.87337 -0.00018435178 0.00096094624 0.00016581791 -0.0016798195 -329.87337 0 1361500 -329.87337 -329.87337 -4.6134244e-06 2.8680514e-05 -4.7773285e-05 5.2524978e-06 -329.87337 0 1361600 -329.87337 -329.87337 -2.3516718e-07 -8.0387651e-08 -4.6057308e-07 -1.6454081e-07 -329.87337 0 1361641 -329.87337 -329.87337 -1.1678679e-08 -1.6658766e-08 -1.0216761e-08 -8.1605104e-09 -329.87337 0 Loop time of 1.32189 on 1 procs for 1000 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871096154 -329.873367368 -329.873367368 Force two-norm initial, final = 0.800467 3.31005e-11 Force max component initial, final = 0.768275 2.06764e-11 Final line search alpha, max atom move = 1 2.06764e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 87.19 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 1.67 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 1.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.08 Other | | 0.1212 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361641 -329.84015 -329.84015 160.4126 -27.310341 46.729987 461.81815 -329.84015 0 1361700 -329.84139 -329.84139 1.1791338 -1.1993229 4.232374 0.50435044 -329.84139 0 1361800 -329.84142 -329.84142 0.62969751 0.45467235 0.35587868 1.0785415 -329.84142 0 1361900 -329.84142 -329.84142 0.68351015 -0.072356197 1.6776688 0.44521782 -329.84142 0 1362000 -329.84142 -329.84142 0.0052722094 0.45003958 -0.4403942 0.0061712463 -329.84142 0 1362100 -329.84142 -329.84142 -0.0096241046 -0.005734122 -0.0086194222 -0.01451877 -329.84142 0 1362200 -329.84142 -329.84142 -0.0048022461 -0.0030130585 -0.016902761 0.0055090811 -329.84142 0 1362292 -329.84142 -329.84142 -0.00035839678 -0.00049286189 0.00070374874 -0.0012860772 -329.84142 0 Loop time of 0.945504 on 1 procs for 651 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.840148905 -329.841421146 -329.841421146 Force two-norm initial, final = 0.596059 2.65446e-06 Force max component initial, final = 0.573143 1.59602e-06 Final line search alpha, max atom move = 1 1.59602e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73971 | 0.73971 | 0.73971 | 0.0 | 78.23 Neigh | 0.036943 | 0.036943 | 0.036943 | 0.0 | 3.91 Comm | 0.070245 | 0.070245 | 0.070245 | 0.0 | 7.43 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.09778 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1362292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362292 -329.81972 -329.81972 110.90312 -0.50512303 29.965812 303.24866 -329.81972 0 1362300 -329.82012 -329.82012 -36.518312 -159.49457 -19.794707 69.73434 -329.82012 0 1362400 -329.82027 -329.82027 0.65257404 0.81721542 1.236482 -0.095975327 -329.82027 0 1362500 -329.82028 -329.82028 1.1093568 1.3190553 -0.21985653 2.2288715 -329.82028 0 1362600 -329.82028 -329.82028 0.40183948 0.63784619 -0.11255578 0.68022804 -329.82028 0 1362700 -329.82028 -329.82028 1.9585617e-05 0.00067486846 0.0005602658 -0.0011763774 -329.82028 0 1362800 -329.82028 -329.82028 2.2415445e-07 -2.2477119e-06 1.5623782e-06 1.3577971e-06 -329.82028 0 1362863 -329.82028 -329.82028 7.2667203e-08 2.5377845e-08 1.4161367e-07 5.1010092e-08 -329.82028 0 Loop time of 0.424867 on 1 procs for 571 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 = -329.819721673 -329.820275351 -329.820275351 Force two-norm initial, final = 0.390431 3.13374e-10 Force max component initial, final = 0.376403 1.75794e-10 Final line search alpha, max atom move = 1 1.75794e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35486 | 0.35486 | 0.35486 | 0.0 | 83.52 Neigh | 0.016108 | 0.016108 | 0.016108 | 0.0 | 3.79 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 3.10 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.04014 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1362863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362863 -329.81056 -329.81056 54.875449 10.615577 14.3781 139.63267 -329.81056 0 1362900 -329.81068 -329.81068 -1.5905766 -5.9498444 -3.1962945 4.3744091 -329.81068 0 1363000 -329.81068 -329.81068 -1.3123026 -0.13598717 -2.0208692 -1.7800513 -329.81068 0 1363100 -329.81068 -329.81068 0.013383232 -0.070420789 -0.00068268079 0.11125317 -329.81068 0 1363200 -329.81068 -329.81068 0.012013338 0.014950721 0.058272074 -0.037182781 -329.81068 0 1363300 -329.81068 -329.81068 0.00074851182 -0.0090467654 0.00047101732 0.010821284 -329.81068 0 1363351 -329.81068 -329.81068 -0.0007447267 -0.0020120829 0.0029332048 -0.003155302 -329.81068 0 Loop time of 0.465518 on 1 procs for 488 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 = -329.810560235 -329.810682791 -329.810682791 Force two-norm initial, final = 0.180363 5.95032e-06 Force max component initial, final = 0.173334 3.91684e-06 Final line search alpha, max atom move = 1 3.91684e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40639 | 0.40639 | 0.40639 | 0.0 | 87.30 Neigh | 0.010822 | 0.010822 | 0.010822 | 0.0 | 2.32 Comm | 0.011667 | 0.011667 | 0.011667 | 0.0 | 2.51 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.10 Other | | 0.0361 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1363351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363351 -329.81298 -329.81298 -11.575237 -2.6821595 -1.9531783 -30.090375 -329.81298 0 1363400 -329.813 -329.813 -0.82365378 -0.80194949 -1.2115033 -0.45750856 -329.813 0 1363500 -329.813 -329.813 0.17311403 0.57790441 0.45442542 -0.51298773 -329.813 0 1363600 -329.813 -329.813 0.045699823 -0.26261165 0.23164348 0.16806764 -329.813 0 1363700 -329.813 -329.813 -0.019278066 -0.04268002 -0.017705362 0.0025511829 -329.813 0 1363800 -329.813 -329.813 -2.0379967e-05 0.00014728851 -0.00024404207 3.5613658e-05 -329.813 0 1363900 -329.813 -329.813 -9.7954991e-07 -1.3233327e-06 -1.478e-06 -1.3731694e-07 -329.813 0 1363919 -329.813 -329.813 8.5064953e-08 1.8754719e-07 6.058096e-07 -5.3816194e-07 -329.813 0 Loop time of 0.535418 on 1 procs for 568 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.812980054 -329.813003169 -329.813003169 Force two-norm initial, final = 0.0427842 3.03078e-09 Force max component initial, final = 0.0373548 7.52056e-10 Final line search alpha, max atom move = 1 7.52056e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4662 | 0.4662 | 0.4662 | 0.0 | 87.07 Neigh | 0.0056014 | 0.0056014 | 0.0056014 | 0.0 | 1.05 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 2.35 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.05042 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1363919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363919 -329.82674 -329.82674 -72.723603 -7.6129486 -17.987988 -192.56987 -329.82674 0 1364000 -329.827 -329.827 -1.1527729 0.023914575 -1.9808194 -1.5014139 -329.827 0 1364100 -329.827 -329.827 -0.28367219 -1.1237191 0.37777101 -0.10506849 -329.827 0 1364200 -329.827 -329.827 -0.0040777803 0.025173794 -0.064729991 0.027322856 -329.827 0 1364300 -329.827 -329.827 -0.023693013 -0.024927395 -0.028038167 -0.018113478 -329.827 0 1364400 -329.827 -329.827 4.3905153e-07 -1.3660173e-05 -1.6926415e-05 3.1903742e-05 -329.827 0 1364500 -329.827 -329.827 2.3616958e-08 4.9027202e-08 -1.2793172e-07 1.497554e-07 -329.827 0 1364600 -329.827 -329.827 -3.8797185e-11 1.0496202e-09 1.1066107e-09 -2.2726224e-09 -329.827 0 1364684 -329.827 -329.827 -1.7094309e-09 -7.9013134e-10 -3.5882116e-09 -7.4994972e-10 -329.827 0 Loop time of 0.564633 on 1 procs for 765 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 = -329.826737036 -329.827002735 -329.827002735 Force two-norm initial, final = 0.249636 5.06182e-12 Force max component initial, final = 0.239058 4.45411e-12 Final line search alpha, max atom move = 1 4.45411e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48049 | 0.48049 | 0.48049 | 0.0 | 85.10 Neigh | 0.012154 | 0.012154 | 0.012154 | 0.0 | 2.15 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 3.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.12 Other | | 0.05379 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364684 -329.85116 -329.85116 -122.74218 11.470713 -33.595102 -346.10215 -329.85116 0 1364700 -329.85188 -329.85188 27.003762 67.361547 33.071757 -19.422019 -329.85188 0 1364800 -329.85196 -329.85196 1.3494968 2.3054752 1.1306387 0.61237649 -329.85196 0 1364900 -329.85196 -329.85196 -0.33911216 0.027723457 -0.72850223 -0.31655772 -329.85196 0 1365000 -329.85196 -329.85196 -0.79801103 -0.43620063 0.060991759 -2.0188242 -329.85196 0 1365100 -329.85196 -329.85196 -0.070113694 -0.13972162 -0.054238486 -0.016380972 -329.85196 0 1365152 -329.85196 -329.85196 -0.0064282348 -0.012424435 -0.027097043 0.020236773 -329.85196 0 Loop time of 0.353523 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.851157553 -329.851958457 -329.851958457 Force two-norm initial, final = 0.447394 5.34083e-05 Force max component initial, final = 0.429626 3.36326e-05 Final line search alpha, max atom move = 1 3.36326e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29663 | 0.29663 | 0.29663 | 0.0 | 83.91 Neigh | 0.012194 | 0.012194 | 0.012194 | 0.0 | 3.45 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 3.07 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.12 Other | | 0.03332 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365152 -329.88552 -329.88552 -168.47554 31.787823 -48.575398 -488.63906 -329.88552 0 1365200 -329.88708 -329.88708 -0.85525337 6.5191321 -6.2354539 -2.8494383 -329.88708 0 1365300 -329.88713 -329.88713 0.49361809 1.3940042 0.91377981 -0.82692973 -329.88713 0 1365400 -329.88713 -329.88713 0.75346645 1.3966981 -0.049561076 0.91326236 -329.88713 0 1365500 -329.88713 -329.88713 0.22670031 0.73174943 -0.1061454 0.054496896 -329.88713 0 1365600 -329.88713 -329.88713 -0.26524104 -0.17932298 -0.428829 -0.18757115 -329.88713 0 1365700 -329.88713 -329.88713 -0.020800515 -0.031725509 -0.01002494 -0.020651095 -329.88713 0 1365800 -329.88713 -329.88713 3.82223e-05 -2.9867067e-05 -0.00019022701 0.00033476098 -329.88713 0 1365900 -329.88713 -329.88713 7.4528994e-07 -1.2425253e-06 -1.0127328e-06 4.491128e-06 -329.88713 0 1366000 -329.88713 -329.88713 1.4547381e-08 1.3584091e-08 1.0682537e-08 1.9375517e-08 -329.88713 0 1366068 -329.88713 -329.88713 2.5221254e-10 -5.582068e-09 2.3999781e-09 3.9387276e-09 -329.88713 0 Loop time of 1.12451 on 1 procs for 916 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885521781 -329.887130843 -329.887130843 Force two-norm initial, final = 0.632004 9.3276e-12 Force max component initial, final = 0.606493 6.92688e-12 Final line search alpha, max atom move = 1 6.92688e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98005 | 0.98005 | 0.98005 | 0.0 | 87.15 Neigh | 0.019851 | 0.019851 | 0.019851 | 0.0 | 1.77 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 3.34 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.08 Other | | 0.08599 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1366068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366068 -329.92954 -329.92954 -219.19406 34.720226 -64.034001 -628.2684 -329.92954 0 1366100 -329.93208 -329.93208 -2.7094155 7.4761455 -1.1128664 -14.491526 -329.93208 0 1366200 -329.93222 -329.93222 -3.0431224 2.2204056 -3.5421778 -7.807595 -329.93222 0 1366300 -329.93223 -329.93223 -0.93612677 -1.3936266 0.03990396 -1.4546577 -329.93223 0 1366400 -329.93223 -329.93223 0.1131897 0.20808375 0.28723472 -0.15574938 -329.93223 0 1366500 -329.93223 -329.93223 -0.10918284 -0.064463432 -0.14844032 -0.11464476 -329.93223 0 1366600 -329.93223 -329.93223 -0.00010760572 -0.0086788712 0.0096698694 -0.0013138154 -329.93223 0 1366700 -329.93223 -329.93223 0.0061285289 0.0092813979 -0.0031359077 0.012240096 -329.93223 0 1366800 -329.93223 -329.93223 0.0033344674 0.0038270811 0.0031991344 0.0029771869 -329.93223 0 1366900 -329.93223 -329.93223 1.1254502e-06 2.5556596e-05 -2.7038601e-05 4.8583553e-06 -329.93223 0 1367000 -329.93223 -329.93223 1.6488943e-08 1.678097e-08 1.249882e-08 2.0187039e-08 -329.93223 0 1367010 -329.93223 -329.93223 1.0633518e-08 -1.587935e-08 -1.8129707e-09 4.9592875e-08 -329.93223 0 Loop time of 1.14387 on 1 procs for 942 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 = -329.929542471 -329.93222655 -329.93222655 Force two-norm initial, final = 0.811639 6.59959e-11 Force max component initial, final = 0.779681 6.15499e-11 Final line search alpha, max atom move = 1 6.15499e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91931 | 0.91931 | 0.91931 | 0.0 | 80.37 Neigh | 0.085151 | 0.085151 | 0.085151 | 0.0 | 7.44 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.08 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.08 Other | | 0.1145 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367010 -329.98313 -329.98313 -266.23482 33.324413 -75.606485 -756.42239 -329.98313 0 1367100 -329.98705 -329.98705 4.194665 7.1512086 7.5467283 -2.113942 -329.98705 0 1367200 -329.98707 -329.98707 -2.7718006 -0.79148057 -5.1877768 -2.3361446 -329.98707 0 1367300 -329.98707 -329.98707 -0.078143252 -0.15020503 -0.096381195 0.012156473 -329.98707 0 1367400 -329.98707 -329.98707 -0.024837745 -0.022617497 -0.017929971 -0.033965767 -329.98707 0 1367500 -329.98707 -329.98707 -0.00032973864 -0.00088937713 0.0014990148 -0.0015988536 -329.98707 0 1367600 -329.98707 -329.98707 -1.4957238e-05 -1.6184499e-05 -1.668511e-05 -1.2002104e-05 -329.98707 0 1367700 -329.98707 -329.98707 -9.6226748e-07 -3.1502583e-07 -4.8060859e-06 2.2343093e-06 -329.98707 0 1367721 -329.98707 -329.98707 4.4527797e-09 2.8411336e-08 -6.5813464e-09 -8.4716508e-09 -329.98707 0 Loop time of 0.857587 on 1 procs for 711 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 = -329.983132854 -329.987069361 -329.987069361 Force two-norm initial, final = 0.975861 5.28441e-10 Force max component initial, final = 0.938537 1.09422e-10 Final line search alpha, max atom move = 1 1.09422e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65084 | 0.65084 | 0.65084 | 0.0 | 75.89 Neigh | 0.081776 | 0.081776 | 0.081776 | 0.0 | 9.54 Comm | 0.02032 | 0.02032 | 0.02032 | 0.0 | 2.37 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.09 Other | | 0.1037 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367721 -330.04546 -330.04546 -293.52415 47.487435 -76.372829 -851.68706 -330.04546 0 1367800 -330.05056 -330.05056 -17.109671 -14.801963 -18.611595 -17.915454 -330.05056 0 1367900 -330.05063 -330.05063 1.0631323 3.3398636 0.16509625 -0.31556288 -330.05063 0 1368000 -330.05063 -330.05063 1.1085836 0.50880848 2.6294429 0.18749943 -330.05063 0 1368100 -330.05064 -330.05064 -0.26274925 -0.13669327 -0.55776726 -0.093787225 -330.05064 0 1368200 -330.05064 -330.05064 0.0055045546 0.012713169 0.0061456038 -0.0023451087 -330.05064 0 1368222 -330.05064 -330.05064 0.0027596991 -0.0052571007 -0.0036147584 0.017150956 -330.05064 0 Loop time of 0.580905 on 1 procs for 501 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 = -330.045458148 -330.050635116 -330.050635116 Force two-norm initial, final = 1.09839 2.67654e-05 Force max component initial, final = 1.05649 2.12785e-05 Final line search alpha, max atom move = 1 2.12785e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44563 | 0.44563 | 0.44563 | 0.0 | 76.71 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 5.22 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 5.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.06992 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368222 -330.11412 -330.11412 -303.27613 65.668685 -72.528632 -902.96843 -330.11412 0 1368300 -330.12009 -330.12009 -38.375137 -33.271394 1.3088586 -83.162875 -330.12009 0 1368400 -330.12016 -330.12016 -1.1375452 -0.51440066 -1.196184 -1.7020508 -330.12016 0 1368500 -330.12016 -330.12016 -0.4172297 0.45562491 -1.0269936 -0.68032043 -330.12016 0 1368600 -330.12016 -330.12016 -0.17848171 -0.21188617 -0.07510037 -0.2484586 -330.12016 0 1368700 -330.12016 -330.12016 -0.018398998 -0.022406853 -0.0099294822 -0.022860658 -330.12016 0 1368750 -330.12016 -330.12016 -0.0044705305 -0.0021516304 -0.0071426626 -0.0041172984 -330.12016 0 Loop time of 0.535815 on 1 procs for 528 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 = -330.114119117 -330.12016248 -330.12016248 Force two-norm initial, final = 1.16568 1.50319e-05 Force max component initial, final = 1.11981 8.85582e-06 Final line search alpha, max atom move = 1 8.85582e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43903 | 0.43903 | 0.43903 | 0.0 | 81.94 Neigh | 0.03656 | 0.03656 | 0.03656 | 0.0 | 6.82 Comm | 0.015447 | 0.015447 | 0.015447 | 0.0 | 2.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.04415 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368750 -330.18467 -330.18467 -300.22703 70.972472 -67.554774 -904.09878 -330.18467 0 1368800 -330.19098 -330.19098 -25.70782 -40.293415 -41.184275 4.3542305 -330.19098 0 1368900 -330.19111 -330.19111 3.7754579 -0.28504534 2.5109331 9.100486 -330.19111 0 1369000 -330.19112 -330.19112 -0.48678765 -0.22941366 -0.10669987 -1.1242494 -330.19112 0 1369100 -330.19112 -330.19112 -0.052760952 -0.018325358 -0.0563209 -0.083636599 -330.19112 0 1369200 -330.19112 -330.19112 0.00087038488 0.0018086166 0.0012558676 -0.00045332958 -330.19112 0 1369252 -330.19112 -330.19112 -7.9507452e-05 0.00011594816 -0.00032532622 -2.9144301e-05 -330.19112 0 Loop time of 0.512487 on 1 procs for 502 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 = -330.184674444 -330.191118843 -330.191118843 Force two-norm initial, final = 1.16882 4.34912e-07 Force max component initial, final = 1.12093 4.03259e-07 Final line search alpha, max atom move = 1 4.03259e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40111 | 0.40111 | 0.40111 | 0.0 | 78.27 Neigh | 0.049048 | 0.049048 | 0.049048 | 0.0 | 9.57 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 3.73 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04256 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369252 -330.25131 -330.25131 -281.00267 59.074442 -60.418066 -841.66439 -330.25131 0 1369300 -330.25714 -330.25714 4.1780968 30.56165 1.671881 -19.699241 -330.25714 0 1369400 -330.25734 -330.25734 -0.82872721 -7.6621775 -7.6471671 12.823163 -330.25734 0 1369500 -330.25735 -330.25735 -0.82447369 -1.9949177 -0.34723773 -0.13126568 -330.25735 0 1369600 -330.25735 -330.25735 -0.42075194 -1.0085924 -0.6724458 0.41878235 -330.25735 0 1369700 -330.25735 -330.25735 -0.035926955 -0.069925648 0.11853802 -0.15639324 -330.25735 0 1369800 -330.25735 -330.25735 -0.0083430454 -0.015468631 -0.0049058274 -0.0046546784 -330.25735 0 1369900 -330.25735 -330.25735 -0.00026747104 -0.00030648327 -0.00016369782 -0.00033223204 -330.25735 0 1370000 -330.25735 -330.25735 -1.5958085e-07 -2.5920793e-06 -4.4178319e-06 6.5311686e-06 -330.25735 0 1370090 -330.25735 -330.25735 4.8285563e-09 3.6156009e-09 5.0467359e-09 5.8233321e-09 -330.25735 0 Loop time of 0.893985 on 1 procs for 838 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 = -330.251311773 -330.257345816 -330.257345816 Force two-norm initial, final = 1.08923 1.17914e-11 Force max component initial, final = 1.04325 7.21989e-12 Final line search alpha, max atom move = 1 7.21989e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73137 | 0.73137 | 0.73137 | 0.0 | 81.81 Neigh | 0.052962 | 0.052962 | 0.052962 | 0.0 | 5.92 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 2.67 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.08477 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370090 -330.30676 -330.30676 -242.15288 31.454061 -50.848481 -707.06421 -330.30676 0 1370100 -330.31057 -330.31057 80.708527 -154.23227 14.708611 381.64924 -330.31057 0 1370200 -330.31149 -330.31149 -2.3982944 -0.46295295 -21.276901 14.54497 -330.31149 0 1370300 -330.31151 -330.31151 0.11224321 0.021125935 0.17674626 0.13885743 -330.31151 0 1370400 -330.31151 -330.31151 -0.0026275265 0.068943088 -0.020886007 -0.05593966 -330.31151 0 1370500 -330.31151 -330.31151 0.066678279 0.18193146 -0.046804745 0.064908122 -330.31151 0 1370600 -330.31151 -330.31151 0.019757841 -0.0015871041 0.013217828 0.047642801 -330.31151 0 1370675 -330.31151 -330.31151 -0.0041927491 -0.010921258 -0.0018263248 0.00016933524 -330.31151 0 Loop time of 0.520344 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 = -330.306763933 -330.31151065 -330.31151065 Force two-norm initial, final = 0.915507 1.37795e-05 Force max component initial, final = 0.876217 1.35278e-05 Final line search alpha, max atom move = 1 1.35278e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41457 | 0.41457 | 0.41457 | 0.0 | 79.67 Neigh | 0.039977 | 0.039977 | 0.039977 | 0.0 | 7.68 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 3.28 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.11 Other | | 0.04803 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370675 -330.34353 -330.34353 -171.32126 -1.5297434 -37.739979 -474.69407 -330.34353 0 1370700 -330.34579 -330.34579 -31.546705 -52.124806 -22.954871 -19.560439 -330.34579 0 1370800 -330.34601 -330.34601 0.037116634 -0.71115474 1.0518042 -0.22929953 -330.34601 0 1370900 -330.34602 -330.34602 -0.11963686 -2.290486 1.0697799 0.86179555 -330.34602 0 1371000 -330.34602 -330.34602 0.097635073 0.11080968 0.13598487 0.046110667 -330.34602 0 1371100 -330.34602 -330.34602 0.0003961242 0.00018010484 0.00081079859 0.00019746916 -330.34602 0 1371200 -330.34602 -330.34602 4.7348367e-07 2.7568425e-07 2.9499182e-07 8.4977495e-07 -330.34602 0 1371251 -330.34602 -330.34602 -3.5984398e-08 -1.6620032e-08 1.46018e-07 -2.3735117e-07 -330.34602 0 Loop time of 0.641589 on 1 procs for 576 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 = -330.343527989 -330.346017276 -330.346017276 Force two-norm initial, final = 0.616002 3.47681e-10 Force max component initial, final = 0.588133 2.94118e-10 Final line search alpha, max atom move = 1 2.94118e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55218 | 0.55218 | 0.55218 | 0.0 | 86.06 Neigh | 0.025023 | 0.025023 | 0.025023 | 0.0 | 3.90 Comm | 0.01572 | 0.01572 | 0.01572 | 0.0 | 2.45 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.04793 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1371251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371251 -330.35555 -330.35555 -42.153137 -11.917768 -11.139706 -103.40194 -330.35555 0 1371300 -330.35587 -330.35587 7.257996 8.3120029 14.064864 -0.60287852 -330.35587 0 1371400 -330.35588 -330.35588 4.2649668 9.0358715 5.6707183 -1.9116894 -330.35588 0 1371500 -330.35589 -330.35589 1.8686701 -2.2301176 6.2037299 1.632398 -330.35589 0 1371600 -330.35589 -330.35589 1.1166277 2.8586472 -1.0757752 1.567011 -330.35589 0 1371700 -330.35589 -330.35589 -0.085286318 -0.055912065 -0.0094314051 -0.19051548 -330.35589 0 1371800 -330.35589 -330.35589 0.069592982 -0.20011199 0.36024215 0.048648784 -330.35589 0 1371900 -330.35589 -330.35589 0.027536294 -0.0079786193 0.059521073 0.031066427 -330.35589 0 1371924 -330.35589 -330.35589 0.0024721569 -0.014801468 -0.0024494912 0.024667429 -330.35589 0 Loop time of 0.752547 on 1 procs for 673 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 = -330.355548645 -330.355889507 -330.355889507 Force two-norm initial, final = 0.144658 3.74005e-05 Force max component initial, final = 0.128092 3.05582e-05 Final line search alpha, max atom move = 1 3.05582e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61003 | 0.61003 | 0.61003 | 0.0 | 81.06 Neigh | 0.038607 | 0.038607 | 0.038607 | 0.0 | 5.13 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 4.23 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.09 Other | | 0.07125 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 95 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 : 1371924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371924 -330.33908 -330.33908 149.16615 5.1718314 35.619214 406.7074 -330.33908 0 1372000 -330.34049 -330.34049 6.6277086 15.726894 9.1869538 -5.0307217 -330.34049 0 1372100 -330.3405 -330.3405 -0.73267789 -0.51435862 -0.66898173 -1.0146933 -330.3405 0 1372200 -330.3405 -330.3405 -0.32449894 -0.67381068 0.29639745 -0.59608359 -330.3405 0 1372300 -330.3405 -330.3405 0.011946101 -0.053714661 0.038586908 0.050966056 -330.3405 0 1372400 -330.3405 -330.3405 -0.0022347631 -0.047761235 -0.066747166 0.10780411 -330.3405 0 1372500 -330.3405 -330.3405 0.029801563 0.073708868 0.0014871512 0.014208671 -330.3405 0 1372600 -330.3405 -330.3405 -0.0054572434 0.017464737 -0.031372278 -0.0024641899 -330.3405 0 1372700 -330.3405 -330.3405 0.0033168126 0.00043545366 0.0063411413 0.0031738428 -330.3405 0 1372800 -330.3405 -330.3405 6.1457158e-05 7.4842544e-05 3.9994505e-05 6.9534426e-05 -330.3405 0 1372900 -330.3405 -330.3405 3.9834012e-08 7.8846105e-08 2.3431107e-07 -1.9365514e-07 -330.3405 0 1373000 -330.3405 -330.3405 -1.1985822e-08 -1.1159487e-08 3.838996e-09 -2.8636974e-08 -330.3405 0 1373008 -330.3405 -330.3405 -5.2146973e-09 3.6439116e-09 -2.3192782e-09 -1.6968725e-08 -330.3405 0 Loop time of 1.10351 on 1 procs for 1084 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 = -330.339079304 -330.340497526 -330.340497526 Force two-norm initial, final = 0.527391 3.64048e-11 Force max component initial, final = 0.503797 2.10171e-11 Final line search alpha, max atom move = 1 2.10171e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95248 | 0.95248 | 0.95248 | 0.0 | 86.31 Neigh | 0.022228 | 0.022228 | 0.022228 | 0.0 | 2.01 Comm | 0.042183 | 0.042183 | 0.042183 | 0.0 | 3.82 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.09 Other | | 0.0854 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373008 -330.29893 -330.29893 258.27039 -22.467339 71.053883 726.22462 -330.29893 0 1373100 -330.30283 -330.30283 -11.247865 -19.382912 1.2039471 -15.56463 -330.30283 0 1373200 -330.30286 -330.30286 0.23558876 0.20790606 0.50754737 -0.0086871468 -330.30286 0 1373300 -330.30286 -330.30286 0.2190643 -0.14197518 0.47280127 0.3263668 -330.30286 0 1373400 -330.30286 -330.30286 -0.024524997 -0.029078173 -0.053515374 0.0090185543 -330.30286 0 1373440 -330.30286 -330.30286 -0.00021960549 0.00055164191 -0.0022457064 0.001035248 -330.30286 0 Loop time of 0.724888 on 1 procs for 432 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 = -330.298930495 -330.302858039 -330.302858039 Force two-norm initial, final = 0.94104 5.31155e-06 Force max component initial, final = 0.899688 2.78251e-06 Final line search alpha, max atom move = 1 2.78251e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56242 | 0.56242 | 0.56242 | 0.0 | 77.59 Neigh | 0.07682 | 0.07682 | 0.07682 | 0.0 | 10.60 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 1.63 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.07333 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373440 -330.24402 -330.24402 303.35272 -63.423976 91.354693 882.12744 -330.24402 0 1373500 -330.24947 -330.24947 27.391754 47.623888 -15.045534 49.596909 -330.24947 0 1373600 -330.24954 -330.24954 0.61374399 1.7156231 0.12403415 0.0015746844 -330.24954 0 1373700 -330.24954 -330.24954 0.25114578 0.23543264 0.63517294 -0.11716824 -330.24954 0 1373800 -330.24954 -330.24954 0.12241512 0.084930669 0.061130561 0.22118413 -330.24954 0 1373900 -330.24954 -330.24954 0.024450328 0.024070267 -0.046816729 0.096097446 -330.24954 0 1374000 -330.24954 -330.24954 0.00026385939 0.0010157591 -0.00034939396 0.00012521303 -330.24954 0 1374100 -330.24954 -330.24954 1.953797e-05 6.0793396e-06 1.8276946e-05 3.4257624e-05 -330.24954 0 1374200 -330.24954 -330.24954 1.7038586e-06 1.7250656e-06 1.7408458e-06 1.6456645e-06 -330.24954 0 1374300 -330.24954 -330.24954 7.6843632e-09 6.5982622e-09 6.9413638e-09 9.5134635e-09 -330.24954 0 1374307 -330.24954 -330.24954 3.9903456e-10 1.2580341e-09 -1.7439297e-10 1.1346251e-10 -330.24954 0 Loop time of 1.44543 on 1 procs for 867 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 = -330.24402101 -330.249537271 -330.249537271 Force two-norm initial, final = 1.14595 9.17567e-12 Force max component initial, final = 1.09302 3.05729e-12 Final line search alpha, max atom move = 1 3.05729e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 84.53 Neigh | 0.032628 | 0.032628 | 0.032628 | 0.0 | 2.26 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 1.64 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.06 Other | | 0.1662 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374307 -330.18155 -330.18155 317.91583 -91.156858 103.72627 941.17807 -330.18155 0 1374400 -330.18754 -330.18754 0.96692353 1.9271475 0.34283461 0.63078848 -330.18754 0 1374500 -330.18757 -330.18757 -0.77674331 -2.1955217 3.9554393 -4.0901475 -330.18757 0 1374600 -330.18757 -330.18757 0.8038063 0.57986961 0.80802842 1.0235209 -330.18757 0 1374700 -330.18757 -330.18757 -0.00077181574 -0.028348041 0.042808845 -0.01677625 -330.18757 0 1374800 -330.18757 -330.18757 -0.00027134061 -0.00034729991 -0.00030200226 -0.00016471966 -330.18757 0 1374802 -330.18757 -330.18757 -7.5902857e-05 0.00074643888 0.00076244112 -0.0017365886 -330.18757 0 Loop time of 0.405919 on 1 procs for 495 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 = -330.181551257 -330.187566085 -330.187566085 Force two-norm initial, final = 1.22531 2.57987e-06 Force max component initial, final = 1.16642 2.15171e-06 Final line search alpha, max atom move = 1 2.15171e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32818 | 0.32818 | 0.32818 | 0.0 | 80.85 Neigh | 0.02745 | 0.02745 | 0.02745 | 0.0 | 6.76 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 3.14 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03694 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374802 -330.11734 -330.11734 312.57082 -100.81897 107.1354 931.39604 -330.11734 0 1374900 -330.12308 -330.12308 -6.6775992 -3.839226 -5.2786266 -10.914945 -330.12308 0 1375000 -330.12309 -330.12309 -1.3254391 -1.5112949 0.18170881 -2.6467313 -330.12309 0 1375100 -330.12309 -330.12309 -0.29635754 -0.53794074 -0.32180908 -0.029322788 -330.12309 0 1375200 -330.12309 -330.12309 -0.014257436 -0.099955483 0.0079951181 0.049188058 -330.12309 0 1375300 -330.12309 -330.12309 0.07175505 0.033733313 0.11427527 0.06725657 -330.12309 0 1375400 -330.12309 -330.12309 0.059992803 0.030197266 0.040989791 0.10879135 -330.12309 0 1375500 -330.12309 -330.12309 -0.01243466 -0.078928357 0.030000652 0.011623726 -330.12309 0 1375598 -330.12309 -330.12309 0.00018010364 0.00036690159 6.9074374e-05 0.00010433495 -330.12309 0 Loop time of 0.661116 on 1 procs for 796 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 = -330.117337949 -330.123089658 -330.123089658 Force two-norm initial, final = 1.21367 5.85416e-07 Force max component initial, final = 1.15454 4.55018e-07 Final line search alpha, max atom move = 1 4.55018e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54055 | 0.54055 | 0.54055 | 0.0 | 81.76 Neigh | 0.026767 | 0.026767 | 0.026767 | 0.0 | 4.05 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.11 Other | | 0.07449 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375598 -330.05611 -330.05611 297.88634 -89.433391 105.92238 877.17003 -330.05611 0 1375600 -330.0566 -330.0566 -3.7119614 32.218116 45.555693 -88.909693 -330.0566 0 1375700 -330.06102 -330.06102 0.14667861 -0.064734308 2.0703308 -1.5655607 -330.06102 0 1375800 -330.06105 -330.06105 0.97548013 -0.76823777 1.9745652 1.7201129 -330.06105 0 1375900 -330.06105 -330.06105 -0.036658163 -0.074310639 0.011565225 -0.047229077 -330.06105 0 1376000 -330.06105 -330.06105 -0.027904741 -0.022501405 -0.035870726 -0.025342093 -330.06105 0 1376021 -330.06105 -330.06105 0.00011837916 0.0020291558 -0.00069988772 -0.00097413064 -330.06105 0 Loop time of 0.49169 on 1 procs for 423 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 = -330.056105736 -330.06105109 -330.06105109 Force two-norm initial, final = 1.14216 3.03862e-06 Force max component initial, final = 1.08757 2.51692e-06 Final line search alpha, max atom move = 1 2.51692e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39141 | 0.39141 | 0.39141 | 0.0 | 79.61 Neigh | 0.049279 | 0.049279 | 0.049279 | 0.0 | 10.02 Comm | 0.011241 | 0.011241 | 0.011241 | 0.0 | 2.29 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.08 Other | | 0.03927 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 1376021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376021 -330.00127 -330.00127 274.0346 -66.185047 100.51507 787.77379 -330.00127 0 1376100 -330.00514 -330.00514 47.794027 61.048321 48.691879 33.64188 -330.00514 0 1376200 -330.00518 -330.00518 -0.24596499 -0.46875392 0.0037170876 -0.27285813 -330.00518 0 1376300 -330.00519 -330.00519 -0.67935522 0.38614697 -1.0541274 -1.3700852 -330.00519 0 1376400 -330.00519 -330.00519 0.11357193 0.081974438 0.11516113 0.14358023 -330.00519 0 1376433 -330.00519 -330.00519 0.013214952 0.011785197 0.017972413 0.0098872451 -330.00519 0 Loop time of 0.329761 on 1 procs for 412 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.001270051 -330.005185738 -330.005185738 Force two-norm initial, final = 1.02415 3.94829e-05 Force max component initial, final = 0.976938 2.22921e-05 Final line search alpha, max atom move = 1 2.22921e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25603 | 0.25603 | 0.25603 | 0.0 | 77.64 Neigh | 0.033467 | 0.033467 | 0.033467 | 0.0 | 10.15 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 3.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.11 Other | | 0.02869 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376433 -329.95513 -329.95513 232.81938 -51.417252 84.766522 665.10887 -329.95513 0 1376500 -329.95784 -329.95784 -1.3062842 -2.5401222 -3.5907452 2.2120147 -329.95784 0 1376600 -329.95788 -329.95788 -0.31290262 -0.51826564 0.49094326 -0.91138547 -329.95788 0 1376700 -329.95788 -329.95788 0.48512304 1.1598278 0.36288738 -0.067346075 -329.95788 0 1376800 -329.95788 -329.95788 1.0883391 1.4693046 1.4252069 0.37050582 -329.95788 0 1376900 -329.95788 -329.95788 0.10062645 0.14160328 0.170388 -0.010111924 -329.95788 0 1377000 -329.95788 -329.95788 0.020134422 0.015242771 0.019043874 0.026116622 -329.95788 0 1377100 -329.95788 -329.95788 8.0910776e-05 0.00012847553 9.7851408e-05 1.6405388e-05 -329.95788 0 1377200 -329.95788 -329.95788 -8.0968693e-07 -8.1695268e-07 -8.0241697e-07 -8.0969113e-07 -329.95788 0 1377257 -329.95788 -329.95788 2.9281849e-08 3.7460017e-09 2.1507462e-08 6.2592083e-08 -329.95788 0 Loop time of 0.6305 on 1 procs for 824 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 = -329.955126142 -329.957883313 -329.957883313 Force two-norm initial, final = 0.863692 8.38974e-11 Force max component initial, final = 0.824997 7.76322e-11 Final line search alpha, max atom move = 1 7.76322e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 83.56 Neigh | 0.024699 | 0.024699 | 0.024699 | 0.0 | 3.92 Comm | 0.019523 | 0.019523 | 0.019523 | 0.0 | 3.10 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.12 Other | | 0.05854 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1377257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377257 -329.91859 -329.91859 186.82537 -35.384916 67.767046 528.09397 -329.91859 0 1377300 -329.92023 -329.92023 10.372774 46.524375 0.57875326 -15.984807 -329.92023 0 1377400 -329.92027 -329.92027 2.1570344 4.9941866 -2.3685805 3.8454971 -329.92027 0 1377500 -329.92027 -329.92027 -0.10431837 -0.0676588 -0.17700433 -0.068291969 -329.92027 0 1377600 -329.92027 -329.92027 -0.16360579 -0.091563616 -0.23497911 -0.16427463 -329.92027 0 1377700 -329.92027 -329.92027 -0.017570533 0.021001225 0.016842397 -0.090555222 -329.92027 0 1377800 -329.92027 -329.92027 0.0026285076 0.01277606 -0.0014741285 -0.0034164087 -329.92027 0 1377900 -329.92027 -329.92027 0.00099513682 0.0024934762 -0.0028935221 0.0033854563 -329.92027 0 1378000 -329.92027 -329.92027 0.015422436 0.026940554 0.019592958 -0.00026620445 -329.92027 0 1378100 -329.92027 -329.92027 -3.1140477e-07 3.9063889e-07 -1.3806504e-07 -1.1867882e-06 -329.92027 0 1378200 -329.92027 -329.92027 1.6725617e-06 1.7727017e-06 1.5599006e-06 1.6850828e-06 -329.92027 0 1378266 -329.92027 -329.92027 -5.0175104e-09 -8.6177142e-09 -9.1023442e-09 2.6675271e-09 -329.92027 0 Loop time of 0.879133 on 1 procs for 1009 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 = -329.918592534 -329.920273732 -329.920273732 Force two-norm initial, final = 0.684631 3.15904e-11 Force max component initial, final = 0.655168 1.12942e-11 Final line search alpha, max atom move = 1 1.12942e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72875 | 0.72875 | 0.72875 | 0.0 | 82.89 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 3.31 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 2.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.11 Other | | 0.0955 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1378266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378266 -329.89224 -329.89224 135.90863 -12.97069 46.439043 374.25753 -329.89224 0 1378300 -329.89306 -329.89306 -5.9267842 -7.4575363 -6.5646729 -3.7581436 -329.89306 0 1378400 -329.89309 -329.89309 -2.0108747 -3.0610279 1.3221403 -4.2937364 -329.89309 0 1378500 -329.89309 -329.89309 -0.32289799 -0.1974671 -0.47999829 -0.29122857 -329.89309 0 1378600 -329.89309 -329.89309 -0.22313413 -0.21874182 0.21926565 -0.66992621 -329.89309 0 1378700 -329.89309 -329.89309 -0.078163012 0.10090647 -0.048743931 -0.28665157 -329.89309 0 1378800 -329.89309 -329.89309 -0.0038228324 -0.0077834339 -0.0038719477 0.00018688438 -329.89309 0 1378900 -329.89309 -329.89309 -0.00077241028 -0.0016865986 -0.001500067 0.00086943471 -329.89309 0 1378992 -329.89309 -329.89309 3.2241871e-07 -1.2908547e-05 2.3553447e-05 -9.6776439e-06 -329.89309 0 Loop time of 0.679367 on 1 procs for 726 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 = -329.892238852 -329.893094366 -329.893094366 Force two-norm initial, final = 0.483718 5.65718e-08 Force max component initial, final = 0.464383 2.92288e-08 Final line search alpha, max atom move = 1 2.92288e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56611 | 0.56611 | 0.56611 | 0.0 | 83.33 Neigh | 0.030163 | 0.030163 | 0.030163 | 0.0 | 4.44 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 2.64 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06431 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1378992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378992 -329.87688 -329.87688 84.439444 7.062398 26.266395 219.98954 -329.87688 0 1379000 -329.87709 -329.87709 -7.6316971 -84.506167 1.87451 59.736566 -329.87709 0 1379100 -329.87718 -329.87718 0.73294825 0.18273558 0.56995764 1.4461515 -329.87718 0 1379200 -329.87718 -329.87718 0.6545558 1.471265 0.48202499 0.010377437 -329.87718 0 1379300 -329.87718 -329.87718 -0.027241164 0.0037898578 -0.10457653 0.019063178 -329.87718 0 1379400 -329.87718 -329.87718 0.015282448 0.0056236659 0.053615466 -0.013391788 -329.87718 0 1379500 -329.87718 -329.87718 0.007250583 -0.00011715366 -4.8716501e-05 0.021917619 -329.87718 0 1379600 -329.87718 -329.87718 -0.00016726467 -0.00028383574 -0.00049438698 0.00027642871 -329.87718 0 1379651 -329.87718 -329.87718 8.9503523e-05 0.00026619201 -0.00037921086 0.00038152942 -329.87718 0 Loop time of 0.494862 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 = -329.876881512 -329.8771766 -329.8771766 Force two-norm initial, final = 0.283829 8.12151e-07 Force max component initial, final = 0.272998 4.73455e-07 Final line search alpha, max atom move = 1 4.73455e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41968 | 0.41968 | 0.41968 | 0.0 | 84.81 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 2.24 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 3.08 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.12 Other | | 0.04808 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1379651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379651 -329.87313 -329.87313 23.143532 4.5492767 7.2462605 57.63506 -329.87313 0 1379700 -329.87315 -329.87315 -4.7601539 -6.465214 -3.7346129 -4.0806348 -329.87315 0 1379800 -329.87315 -329.87315 -0.12437087 -0.76869593 0.25333808 0.14224524 -329.87315 0 1379900 -329.87316 -329.87316 0.017972361 0.011509002 0.063636388 -0.021228307 -329.87316 0 1380000 -329.87316 -329.87316 0.0070846986 0.0014616805 -0.0044490686 0.024241484 -329.87316 0 1380100 -329.87316 -329.87316 4.4189943e-05 4.2459698e-05 4.6448303e-05 4.3661828e-05 -329.87316 0 1380200 -329.87316 -329.87316 -2.3308024e-07 5.941848e-07 -1.4822401e-06 1.8881461e-07 -329.87316 0 1380300 -329.87316 -329.87316 1.063269e-08 3.472828e-08 1.0198567e-08 -1.3028779e-08 -329.87316 0 1380351 -329.87316 -329.87316 2.7126662e-09 5.7991447e-09 -3.1551088e-09 5.4939627e-09 -329.87316 0 Loop time of 0.59225 on 1 procs for 700 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 = -329.873126254 -329.873155019 -329.873155019 Force two-norm initial, final = 0.0752604 1.09228e-11 Force max component initial, final = 0.071528 7.19719e-12 Final line search alpha, max atom move = 1 7.19719e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51734 | 0.51734 | 0.51734 | 0.0 | 87.35 Neigh | 0.0079243 | 0.0079243 | 0.0079243 | 0.0 | 1.34 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 2.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.05044 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1380351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380351 -329.881 -329.881 -41.41798 -6.8473792 -11.816349 -105.59021 -329.881 0 1380400 -329.8811 -329.8811 3.0094352 2.4347566 2.2496347 4.3439143 -329.8811 0 1380500 -329.8811 -329.8811 0.30299 -0.070684792 0.26273165 0.71692314 -329.8811 0 1380600 -329.8811 -329.8811 0.098856256 0.13151512 0.28107157 -0.11601792 -329.8811 0 1380700 -329.8811 -329.8811 0.071389541 -0.0061660343 0.24900096 -0.028666304 -329.8811 0 1380800 -329.8811 -329.8811 -0.05152027 -0.040834013 -0.089916155 -0.023810642 -329.8811 0 Loop time of 0.489341 on 1 procs for 449 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 = -329.880998989 -329.881100476 -329.881100476 Force two-norm initial, final = 0.13889 0.000127729 Force max component initial, final = 0.131046 0.000111588 Final line search alpha, max atom move = 1 0.000111588 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39361 | 0.39361 | 0.39361 | 0.0 | 80.44 Neigh | 0.009109 | 0.009109 | 0.009109 | 0.0 | 1.86 Comm | 0.039391 | 0.039391 | 0.039391 | 0.0 | 8.05 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.09 Other | | 0.04673 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1380800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380800 -329.9 -329.9 -96.296089 1.1685075 -30.975343 -259.08143 -329.9 0 1380900 -329.90048 -329.90048 4.438682 9.6747591 5.1714234 -1.5301366 -329.90048 0 1381000 -329.90049 -329.90049 0.74668117 2.1228746 1.6924281 -1.5752592 -329.90049 0 1381100 -329.90049 -329.90049 0.5063756 1.4783368 0.031964489 0.0088255355 -329.90049 0 1381200 -329.90049 -329.90049 -0.058433609 0.045019697 -0.17220081 -0.048119716 -329.90049 0 1381300 -329.90049 -329.90049 0.13625746 0.17255346 0.13455907 0.10165983 -329.90049 0 1381400 -329.90049 -329.90049 0.0015579979 0.052017727 0.00379046 -0.051134194 -329.90049 0 1381500 -329.90049 -329.90049 -0.011636782 -0.010185002 -0.0096106978 -0.015114646 -329.90049 0 1381600 -329.90049 -329.90049 0.0030772113 0.00362557 0.003110135 0.0024959288 -329.90049 0 1381700 -329.90049 -329.90049 2.9564309e-05 9.8536084e-05 0.00025056426 -0.00026040742 -329.90049 0 1381800 -329.90049 -329.90049 1.0482297e-05 1.0767643e-05 7.0846927e-06 1.3594555e-05 -329.90049 0 1381900 -329.90049 -329.90049 -1.3736074e-06 -4.047301e-06 -4.2590201e-06 4.1854988e-06 -329.90049 0 1381934 -329.90049 -329.90049 -8.2828272e-09 -4.0563889e-08 -1.2579944e-08 2.8295352e-08 -329.90049 0 Loop time of 1.70713 on 1 procs for 1134 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 = -329.90000034 -329.900489439 -329.900489439 Force two-norm initial, final = 0.33651 6.79482e-11 Force max component initial, final = 0.321528 5.03359e-11 Final line search alpha, max atom move = 1 5.03359e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 84.81 Neigh | 0.030784 | 0.030784 | 0.030784 | 0.0 | 1.80 Comm | 0.074878 | 0.074878 | 0.074878 | 0.0 | 4.39 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.07 Other | | 0.1523 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381934 -329.92936 -329.92936 -145.9149 21.032858 -50.944712 -407.83286 -329.92936 0 1382000 -329.9305 -329.9305 3.2372955 -0.081384321 6.3727914 3.4204793 -329.9305 0 1382100 -329.93052 -329.93052 -0.65142591 -0.24107813 -0.90884678 -0.80435281 -329.93052 0 1382200 -329.93052 -329.93052 -0.34584248 -0.35012861 -0.9020745 0.21467567 -329.93052 0 1382300 -329.93052 -329.93052 -0.11841951 -0.12654826 -0.10226269 -0.12644757 -329.93052 0 1382400 -329.93052 -329.93052 0.0085283691 0.01521418 0.0048523301 0.0055185971 -329.93052 0 1382500 -329.93052 -329.93052 0.031270413 0.015202102 0.030833213 0.047775922 -329.93052 0 1382600 -329.93052 -329.93052 0.013270423 0.012513437 0.023078437 0.004219394 -329.93052 0 1382700 -329.93052 -329.93052 0.0022967597 0.0025723479 0.0031496291 0.0011683022 -329.93052 0 1382800 -329.93052 -329.93052 4.7475667e-06 -9.2312907e-05 0.00029720186 -0.00019064626 -329.93052 0 1382888 -329.93052 -329.93052 -1.597131e-05 -1.8824764e-05 -2.1172221e-05 -7.9169439e-06 -329.93052 0 Loop time of 0.992929 on 1 procs for 954 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 = -329.929363334 -329.930515615 -329.930515615 Force two-norm initial, final = 0.52937 3.79522e-08 Force max component initial, final = 0.506089 2.62699e-08 Final line search alpha, max atom move = 1 2.62699e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83613 | 0.83613 | 0.83613 | 0.0 | 84.21 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 1.70 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 2.30 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.1161 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1382888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382888 -329.96851 -329.96851 -196.46049 30.794525 -71.467296 -548.70868 -329.96851 0 1382900 -329.97036 -329.97036 52.203262 36.408446 67.916459 52.284881 -329.97036 0 1383000 -329.97058 -329.97058 0.55746297 1.5941738 -0.032919989 0.11113507 -329.97058 0 1383100 -329.97059 -329.97059 1.0544627 -0.36212108 1.2255859 2.2999233 -329.97059 0 1383200 -329.97059 -329.97059 0.81583927 1.6510107 -0.34287783 1.1393849 -329.97059 0 1383300 -329.97059 -329.97059 -0.53678514 -1.2479662 -0.53518439 0.17279517 -329.97059 0 1383400 -329.97059 -329.97059 -0.20189443 -0.48694267 -0.11482215 -0.0039184659 -329.97059 0 1383500 -329.97059 -329.97059 -0.10745765 -0.13160997 -0.25159173 0.060828734 -329.97059 0 1383600 -329.97059 -329.97059 -0.022299403 0.080186 -0.15551265 0.0084284463 -329.97059 0 1383700 -329.97059 -329.97059 0.00025640104 0.0031942775 -0.0025828852 0.00015781081 -329.97059 0 1383800 -329.97059 -329.97059 3.1758975e-06 6.1052582e-06 -2.5432702e-06 5.9657046e-06 -329.97059 0 1383900 -329.97059 -329.97059 -1.9189593e-07 -1.7408682e-07 -2.0202007e-07 -1.995809e-07 -329.97059 0 1383955 -329.97059 -329.97059 -9.3201037e-10 8.9569313e-11 1.6396663e-10 -3.049567e-09 -329.97059 0 Loop time of 1.20836 on 1 procs for 1067 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 = -329.968508815 -329.970585946 -329.970585946 Force two-norm initial, final = 0.711806 1.45482e-11 Force max component initial, final = 0.680819 3.78407e-12 Final line search alpha, max atom move = 1 3.78407e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 84.55 Neigh | 0.03323 | 0.03323 | 0.03323 | 0.0 | 2.75 Comm | 0.046969 | 0.046969 | 0.046969 | 0.0 | 3.89 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.08 Other | | 0.1053 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383955 -330.01704 -330.01704 -243.10675 35.946101 -87.546772 -677.71959 -330.01704 0 1384000 -330.02014 -330.02014 -15.175757 2.6553129 -28.482577 -19.700006 -330.02014 0 1384100 -330.02026 -330.02026 -1.2391506 -0.63189757 -0.94013157 -2.1454227 -330.02026 0 1384200 -330.02026 -330.02026 0.63755712 1.7713692 0.53025906 -0.38895695 -330.02026 0 1384300 -330.02026 -330.02026 0.49471256 0.82999718 0.46792609 0.18621441 -330.02026 0 1384400 -330.02026 -330.02026 0.014772179 0.31216809 0.16176572 -0.42961727 -330.02026 0 1384500 -330.02026 -330.02026 -0.016334361 -0.037241005 0.034580746 -0.046342825 -330.02026 0 1384600 -330.02026 -330.02026 -0.044545937 -0.18290291 0.13343457 -0.084169465 -330.02026 0 1384700 -330.02026 -330.02026 -0.01068862 -0.016706956 -0.018127946 0.0027690435 -330.02026 0 1384800 -330.02026 -330.02026 -0.0125596 -0.010961093 -0.0016783484 -0.025039358 -330.02026 0 1384900 -330.02026 -330.02026 -0.016208193 -0.015810866 -0.014444121 -0.018369591 -330.02026 0 1385000 -330.02026 -330.02026 0.0024065806 0.0037513389 -0.0029390956 0.0064074986 -330.02026 0 1385100 -330.02026 -330.02026 0.0028174624 0.0019573819 0.0014408977 0.0050541077 -330.02026 0 1385200 -330.02026 -330.02026 2.8052479e-06 3.2161548e-06 -6.197086e-06 1.1396675e-05 -330.02026 0 1385300 -330.02026 -330.02026 -1.2022384e-06 -4.4231829e-07 -3.1126468e-07 -2.8531321e-06 -330.02026 0 1385400 -330.02026 -330.02026 2.2607232e-07 6.0160554e-07 4.2110415e-08 3.4501016e-08 -330.02026 0 1385460 -330.02026 -330.02026 -7.8214968e-09 4.7020925e-09 -1.0538454e-08 -1.7628128e-08 -330.02026 0 Loop time of 1.48123 on 1 procs for 1505 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 = -330.017040348 -330.02026183 -330.02026183 Force two-norm initial, final = 0.878114 2.63636e-11 Force max component initial, final = 0.840751 2.18708e-11 Final line search alpha, max atom move = 1 2.18708e-11 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 82.87 Neigh | 0.042252 | 0.042252 | 0.042252 | 0.0 | 2.85 Comm | 0.036621 | 0.036621 | 0.036621 | 0.0 | 2.47 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.10 Other | | 0.1732 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385460 -330.07402 -330.07402 -272.36696 54.05676 -93.134905 -778.02274 -330.07402 0 1385500 -330.07818 -330.07818 15.627018 26.98236 20.263033 -0.36433973 -330.07818 0 1385600 -330.07838 -330.07838 -2.0139081 -1.2301789 -4.3817657 -0.42977973 -330.07838 0 1385700 -330.07838 -330.07838 -0.73497348 -0.56309835 0.098507033 -1.7403291 -330.07838 0 1385800 -330.07838 -330.07838 -0.78261252 -1.2600394 -1.3817628 0.29396456 -330.07838 0 1385900 -330.07838 -330.07838 -0.088472793 -0.072631222 -0.088665549 -0.10412161 -330.07838 0 1386000 -330.07838 -330.07838 -0.0014515063 0.0030774557 -0.008167003 0.00073502847 -330.07838 0 1386100 -330.07838 -330.07838 -0.00079989974 -0.0017207119 0.0021567232 -0.0028357105 -330.07838 0 1386200 -330.07838 -330.07838 0.00072362872 0.00072489164 0.00091361434 0.00053238016 -330.07838 0 1386300 -330.07838 -330.07838 2.24282e-08 1.9809468e-09 1.0175548e-07 -3.6451831e-08 -330.07838 0 1386400 -330.07838 -330.07838 4.1994875e-08 1.0567577e-07 -4.2822881e-08 6.3131729e-08 -330.07838 0 1386480 -330.07838 -330.07838 4.2736021e-09 3.5919428e-09 6.9566808e-09 2.2721827e-09 -330.07838 0 Loop time of 0.966809 on 1 procs for 1020 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 = -330.074016646 -330.07837954 -330.07837954 Force two-norm initial, final = 1.00768 1.85608e-11 Force max component initial, final = 0.964974 8.62642e-12 Final line search alpha, max atom move = 1 8.62642e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83273 | 0.83273 | 0.83273 | 0.0 | 86.13 Neigh | 0.032726 | 0.032726 | 0.032726 | 0.0 | 3.38 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 2.52 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.10 Other | | 0.07582 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386480 -330.13698 -330.13698 -289.78803 70.895911 -97.854153 -842.40586 -330.13698 0 1386500 -330.14179 -330.14179 -15.514898 -20.513462 -21.547039 -4.4841914 -330.14179 0 1386600 -330.14221 -330.14221 1.759798 3.3623741 1.7487905 0.16822945 -330.14221 0 1386700 -330.14222 -330.14222 0.23546622 0.13954548 0.14886911 0.41798407 -330.14222 0 1386800 -330.14222 -330.14222 -0.14815449 -0.039141664 -0.27954025 -0.12578156 -330.14222 0 1386900 -330.14222 -330.14222 0.0016928072 -0.0038852467 0.003187799 0.0057758693 -330.14222 0 1387000 -330.14222 -330.14222 0.00094746047 0.00073026566 0.00097437167 0.0011377441 -330.14222 0 1387100 -330.14222 -330.14222 9.2203988e-05 2.9007537e-05 -6.5615303e-06 0.00025416596 -330.14222 0 1387101 -330.14222 -330.14222 -7.6697176e-05 -0.00010005941 -0.00012730723 -2.7248845e-06 -330.14222 0 Loop time of 0.514712 on 1 procs for 621 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 = -330.136977316 -330.142217719 -330.142217719 Force two-norm initial, final = 1.09187 2.11558e-07 Force max component initial, final = 1.04458 1.57827e-07 Final line search alpha, max atom move = 1 1.57827e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41541 | 0.41541 | 0.41541 | 0.0 | 80.71 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 6.14 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 3.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.12 Other | | 0.04902 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387101 -330.20179 -330.20179 -285.7965 84.337973 -92.129414 -849.59806 -330.20179 0 1387200 -330.20746 -330.20746 0.95971681 1.9204324 -0.17218986 1.1309079 -330.20746 0 1387300 -330.20747 -330.20747 -0.93604527 -1.1507816 -0.79789204 -0.8594622 -330.20747 0 1387400 -330.20747 -330.20747 -0.19579147 -0.17590028 -0.091930721 -0.31954341 -330.20747 0 1387500 -330.20747 -330.20747 0.34523673 0.9565222 0.017519667 0.061668333 -330.20747 0 1387600 -330.20747 -330.20747 0.033009866 -0.00070208074 0.049773463 0.049958215 -330.20747 0 1387700 -330.20747 -330.20747 0.016321898 0.020607005 0.0075364377 0.02082225 -330.20747 0 1387775 -330.20747 -330.20747 -0.018058352 0.0041584997 -0.053423017 -0.0049105396 -330.20747 0 Loop time of 0.736787 on 1 procs for 674 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 = -330.201789935 -330.20747259 -330.20747259 Force two-norm initial, final = 1.10315 7.44039e-05 Force max component initial, final = 1.05324 6.62153e-05 Final line search alpha, max atom move = 1 6.62153e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6048 | 0.6048 | 0.6048 | 0.0 | 82.09 Neigh | 0.030996 | 0.030996 | 0.030996 | 0.0 | 4.21 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.24 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.08 Other | | 0.08377 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387775 -330.2628 -330.2628 -268.94226 78.276413 -86.898284 -798.20492 -330.2628 0 1387800 -330.26777 -330.26777 -19.508755 -114.86828 15.836481 40.505532 -330.26777 0 1387900 -330.26815 -330.26815 -1.8048899 -15.783457 1.7029723 8.6658151 -330.26815 0 1388000 -330.26815 -330.26815 1.2825895 1.2059177 3.1149973 -0.47314637 -330.26815 0 1388100 -330.26815 -330.26815 0.50743077 1.1037139 0.45141424 -0.032835868 -330.26815 0 1388200 -330.26815 -330.26815 0.85572537 1.4487319 0.059921588 1.0585226 -330.26815 0 1388300 -330.26815 -330.26815 0.026670017 0.065876198 -0.0063211883 0.020455042 -330.26815 0 1388400 -330.26815 -330.26815 0.0025533844 0.0040673612 -0.0025959688 0.0061887607 -330.26815 0 1388500 -330.26815 -330.26815 1.7784787e-05 -0.0015827929 0.0023351704 -0.00069902306 -330.26815 0 1388600 -330.26815 -330.26815 -9.6135281e-08 -2.5485402e-06 4.7110565e-07 1.7890287e-06 -330.26815 0 1388700 -330.26815 -330.26815 6.534125e-10 -6.7789221e-09 -3.4766844e-09 1.2215844e-08 -330.26815 0 1388708 -330.26815 -330.26815 -1.5875729e-08 -1.3847811e-08 -1.6605244e-08 -1.7174131e-08 -330.26815 0 Loop time of 1.3492 on 1 procs for 933 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 = -330.262803172 -330.26815121 -330.26815121 Force two-norm initial, final = 1.03784 3.51768e-11 Force max component initial, final = 0.989295 2.12906e-11 Final line search alpha, max atom move = 1 2.12906e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 87.06 Neigh | 0.036758 | 0.036758 | 0.036758 | 0.0 | 2.72 Comm | 0.022767 | 0.022767 | 0.022767 | 0.0 | 1.69 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.22 Other | | 0.09835 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388708 -330.31286 -330.31286 -225.1578 63.583662 -71.764289 -667.29277 -330.31286 0 1388800 -330.31699 -330.31699 31.784718 44.820373 28.124736 22.409046 -330.31699 0 1388900 -330.31701 -330.31701 -0.61561356 0.014818781 -0.86115767 -1.0005018 -330.31701 0 1389000 -330.31701 -330.31701 1.1196635 1.1580672 0.65401363 1.5469098 -330.31701 0 1389100 -330.31701 -330.31701 -0.0062726234 0.0014130156 -0.013610505 -0.006620381 -330.31701 0 1389200 -330.31701 -330.31701 -0.0098489152 0.002059487 -0.0326708 0.0010645674 -330.31701 0 1389220 -330.31701 -330.31701 -0.0099502264 -0.021058275 -0.0047297158 -0.0040626882 -330.31701 0 Loop time of 0.394815 on 1 procs for 512 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 = -330.312855833 -330.317009316 -330.317009316 Force two-norm initial, final = 0.86886 2.7302e-05 Force max component initial, final = 0.826863 2.6082e-05 Final line search alpha, max atom move = 1 2.6082e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3162 | 0.3162 | 0.3162 | 0.0 | 80.09 Neigh | 0.029668 | 0.029668 | 0.029668 | 0.0 | 7.51 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 3.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.11 Other | | 0.03571 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1389220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389220 -330.34428 -330.34428 -149.56489 41.867527 -51.671309 -438.8909 -330.34428 0 1389300 -330.34634 -330.34634 5.5729191 5.0712636 6.4248069 5.222687 -330.34634 0 1389400 -330.34637 -330.34637 0.38035445 -0.42043822 1.0629599 0.49854165 -330.34637 0 1389500 -330.34637 -330.34637 -0.33253301 -0.49324806 -0.52512636 0.020775386 -330.34637 0 1389600 -330.34637 -330.34637 -0.04633723 -0.081472712 -0.063892305 0.0063533268 -330.34637 0 1389700 -330.34637 -330.34637 -0.085882634 -0.094354054 -0.016077066 -0.14721678 -330.34637 0 1389800 -330.34637 -330.34637 -0.054664046 -0.12341686 -0.023985802 -0.016589481 -330.34637 0 1389900 -330.34637 -330.34637 -0.075166671 -0.091624922 0.029777658 -0.16365275 -330.34637 0 1390000 -330.34637 -330.34637 -0.011329619 -0.0047869887 -0.017498898 -0.011702971 -330.34637 0 1390100 -330.34637 -330.34637 -0.037334595 -0.032817751 -0.023614356 -0.055571677 -330.34637 0 1390182 -330.34637 -330.34637 -0.04951313 -0.029470947 -0.022886578 -0.096181865 -330.34637 0 Loop time of 1.25325 on 1 procs for 962 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 = -330.344277883 -330.346369028 -330.346369028 Force two-norm initial, final = 0.573623 0.000130479 Force max component initial, final = 0.54374 0.000119179 Final line search alpha, max atom move = 1 0.000119179 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 88.57 Neigh | 0.033031 | 0.033031 | 0.033031 | 0.0 | 2.64 Comm | 0.024016 | 0.024016 | 0.024016 | 0.0 | 1.92 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.08 Other | | 0.08505 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1390182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390182 -330.35081 -330.35081 -13.022862 39.44178 -18.6768 -59.833565 -330.35081 0 1390200 -330.35102 -330.35102 16.614761 -7.6803652 34.708448 22.816199 -330.35102 0 1390300 -330.35107 -330.35107 5.4237987 5.1026922 7.0877184 4.0809854 -330.35107 0 1390400 -330.35107 -330.35107 -0.0065678222 0.18530161 -0.050617816 -0.15438726 -330.35107 0 1390500 -330.35107 -330.35107 -0.03866281 -0.016126222 -0.0096513068 -0.090210901 -330.35107 0 1390600 -330.35107 -330.35107 0.0011546555 -0.014878366 0.00041126251 0.01793107 -330.35107 0 1390700 -330.35107 -330.35107 -2.1883879e-05 2.177192e-05 -0.00015448476 6.7061199e-05 -330.35107 0 1390800 -330.35107 -330.35107 -2.1814795e-07 -1.9330983e-07 -2.0753604e-07 -2.5359797e-07 -330.35107 0 1390900 -330.35107 -330.35107 -7.0490178e-10 -1.7446305e-09 -6.3857928e-10 2.6850445e-10 -330.35107 0 1390909 -330.35107 -330.35107 7.094205e-11 -8.0708882e-10 5.5227358e-11 9.6468761e-10 -330.35107 0 Loop time of 0.59126 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350806368 -330.351074074 -330.351074074 Force two-norm initial, final = 0.107888 4.81092e-12 Force max component initial, final = 0.0741175 1.19503e-12 Final line search alpha, max atom move = 1 1.19503e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49107 | 0.49107 | 0.49107 | 0.0 | 83.05 Neigh | 0.022118 | 0.022118 | 0.022118 | 0.0 | 3.74 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.17 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.12 Other | | 0.05844 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1390909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390909 -330.32854 -330.32854 186.80628 61.819259 24.174395 474.42518 -330.32854 0 1391000 -330.3304 -330.3304 4.0036302 0.3481534 6.7685387 4.8941986 -330.3304 0 1391100 -330.33042 -330.33042 -0.73261643 0.0054732914 -1.4264431 -0.77687946 -330.33042 0 1391200 -330.33042 -330.33042 -0.23940874 -0.14236234 -0.51922029 -0.056643603 -330.33042 0 1391300 -330.33042 -330.33042 -0.18506261 -0.60579313 0.45700484 -0.40639953 -330.33042 0 1391396 -330.33042 -330.33042 -0.025086697 -0.016096335 -0.050808046 -0.0083557078 -330.33042 0 Loop time of 0.708113 on 1 procs for 487 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 = -330.328536895 -330.330416097 -330.330416097 Force two-norm initial, final = 0.618 8.11272e-05 Force max component initial, final = 0.587674 6.29469e-05 Final line search alpha, max atom move = 1 6.29469e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56914 | 0.56914 | 0.56914 | 0.0 | 80.37 Neigh | 0.069125 | 0.069125 | 0.069125 | 0.0 | 9.76 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 2.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05477 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1391396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391396 -330.28277 -330.28277 294.29736 26.315328 51.003145 805.57359 -330.28277 0 1391400 -330.28446 -330.28446 -323.12062 -584.3267 -857.81236 472.77718 -330.28446 0 1391500 -330.28748 -330.28748 25.806773 18.332291 59.507566 -0.41953641 -330.28748 0 1391600 -330.2875 -330.2875 -0.88309372 -1.0607688 -1.3266363 -0.26187598 -330.2875 0 1391700 -330.2875 -330.2875 -0.18092203 -0.40109723 -0.14275807 0.0010892122 -330.2875 0 1391800 -330.2875 -330.2875 0.039501206 0.046794943 0.02385037 0.047858306 -330.2875 0 1391900 -330.2875 -330.2875 0.005655447 0.021293468 -0.006089585 0.0017624581 -330.2875 0 1392000 -330.2875 -330.2875 0.0051318814 0.0058490752 0.0042149119 0.0053316572 -330.2875 0 1392100 -330.2875 -330.2875 0.00043006192 -0.0078407896 0.029460226 -0.020329251 -330.2875 0 1392200 -330.2875 -330.2875 1.741622e-05 2.2468952e-05 1.9883729e-05 9.8959788e-06 -330.2875 0 1392300 -330.2875 -330.2875 2.2260156e-05 2.8500832e-05 1.8826298e-05 1.9453339e-05 -330.2875 0 1392400 -330.2875 -330.2875 1.8094874e-09 -4.3531005e-08 -1.7062954e-08 6.602242e-08 -330.2875 0 1392480 -330.2875 -330.2875 -6.5730539e-09 1.0482771e-09 -1.3375519e-08 -7.3919202e-09 -330.2875 0 Loop time of 1.46278 on 1 procs for 1084 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 = -330.282772099 -330.287501657 -330.287501657 Force two-norm initial, final = 1.04081 2.19204e-11 Force max component initial, final = 0.998012 1.6574e-11 Final line search alpha, max atom move = 1 1.6574e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 82.74 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 2.68 Comm | 0.04762 | 0.04762 | 0.04762 | 0.0 | 3.26 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.08 Other | | 0.1643 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1392480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392480 -330.22251 -330.22251 331.58394 -30.198089 63.710334 961.23958 -330.22251 0 1392500 -330.22843 -330.22843 40.138441 79.934212 17.196306 23.284805 -330.22843 0 1392600 -330.22895 -330.22895 46.394353 18.648438 71.481926 49.052695 -330.22895 0 1392700 -330.22896 -330.22896 1.7593218 3.1346076 1.8077905 0.33556725 -330.22896 0 1392800 -330.22896 -330.22896 0.13900712 0.2647215 0.057734317 0.094565538 -330.22896 0 1392900 -330.22896 -330.22896 -0.08004635 -0.056972596 -0.12136438 -0.06180207 -330.22896 0 1393000 -330.22896 -330.22896 -0.0074995183 0.0043832656 0.0081466252 -0.035028446 -330.22896 0 1393100 -330.22896 -330.22896 -0.0193955 -0.010609513 -0.031341569 -0.016235419 -330.22896 0 1393200 -330.22896 -330.22896 1.4630644e-05 -0.0004597615 -9.6743825e-05 0.00060039726 -330.22896 0 1393300 -330.22896 -330.22896 -2.1210884e-07 -2.2745322e-07 -2.7072878e-07 -1.3814452e-07 -330.22896 0 1393400 -330.22896 -330.22896 7.9543574e-09 3.2090962e-08 -5.5566342e-09 -2.6712561e-09 -330.22896 0 1393415 -330.22896 -330.22896 -8.1311516e-09 -8.2253317e-09 -1.3190136e-08 -2.9779865e-09 -330.22896 0 Loop time of 1.22713 on 1 procs for 935 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 = -330.222510578 -330.228963119 -330.228963119 Force two-norm initial, final = 1.24222 2.07422e-11 Force max component initial, final = 1.1911 1.63476e-11 Final line search alpha, max atom move = 1 1.63476e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 84.64 Neigh | 0.036217 | 0.036217 | 0.036217 | 0.0 | 2.95 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 2.19 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.09 Other | | 0.1241 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393415 -330.15489 -330.15489 343.61779 -68.698207 75.125046 1024.4265 -330.15489 0 1393500 -330.16186 -330.16186 -11.048785 -17.673524 3.7427238 -19.215554 -330.16186 0 1393600 -330.16189 -330.16189 -0.27077487 -0.078930684 -0.33619084 -0.39720309 -330.16189 0 1393700 -330.16189 -330.16189 -0.19588282 -0.17828669 -0.41534148 0.0059797027 -330.16189 0 1393800 -330.16189 -330.16189 0.0058514738 0.015775938 4.0372847e-05 0.0017381108 -330.16189 0 1393862 -330.16189 -330.16189 0.00047114081 0.00055157977 -8.3937216e-05 0.00094577986 -330.16189 0 Loop time of 0.649473 on 1 procs for 447 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 = -330.154889482 -330.161891288 -330.161891288 Force two-norm initial, final = 1.32598 2.02695e-06 Force max component initial, final = 1.26968 1.17193e-06 Final line search alpha, max atom move = 1 1.17193e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52705 | 0.52705 | 0.52705 | 0.0 | 81.15 Neigh | 0.034466 | 0.034466 | 0.034466 | 0.0 | 5.31 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 2.30 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.07242 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393862 -330.08582 -330.08582 334.23541 -89.478924 78.339503 1013.8456 -330.08582 0 1393900 -330.09233 -330.09233 -15.33071 -16.284006 -21.728665 -7.979458 -330.09233 0 1394000 -330.09253 -330.09253 -0.38892956 0.34064534 0.14318751 -1.6506215 -330.09253 0 1394100 -330.09254 -330.09254 -0.64822468 -0.7408438 -0.15566307 -1.0481672 -330.09254 0 1394200 -330.09254 -330.09254 -0.16721439 -0.082844681 -0.18421272 -0.23458577 -330.09254 0 1394300 -330.09254 -330.09254 -0.38253531 -0.18442438 -0.45824982 -0.50493173 -330.09254 0 1394400 -330.09254 -330.09254 -0.11205723 -0.059835379 -0.12809381 -0.14824249 -330.09254 0 1394500 -330.09254 -330.09254 -0.028219372 -0.013120703 -0.018817118 -0.052720294 -330.09254 0 1394600 -330.09254 -330.09254 0.068859907 -0.053691345 0.19308596 0.067185107 -330.09254 0 1394700 -330.09254 -330.09254 0.00033447443 0.011575929 0.004031122 -0.014603628 -330.09254 0 1394800 -330.09254 -330.09254 0.00022096045 0.0037322264 -0.0024293435 -0.00064000154 -330.09254 0 1394900 -330.09254 -330.09254 0.00034778676 -0.0025858028 0.0034451521 0.00018401093 -330.09254 0 1395000 -330.09254 -330.09254 -9.1276759e-06 -8.898683e-06 -9.1735165e-06 -9.3108282e-06 -330.09254 0 1395100 -330.09254 -330.09254 -7.3248329e-08 -1.0414466e-07 -2.203655e-08 -9.3563773e-08 -330.09254 0 1395129 -330.09254 -330.09254 2.90696e-09 3.0928485e-09 1.623945e-09 4.0040867e-09 -330.09254 0 Loop time of 1.39571 on 1 procs for 1267 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 = -330.085819234 -330.092537892 -330.092537892 Force two-norm initial, final = 1.31394 8.1381e-12 Force max component initial, final = 1.25686 4.96282e-12 Final line search alpha, max atom move = 1 4.96282e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 80.87 Neigh | 0.045515 | 0.045515 | 0.045515 | 0.0 | 3.26 Comm | 0.053118 | 0.053118 | 0.053118 | 0.0 | 3.81 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.03 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.10 Other | | 0.1667 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395129 -330.13334 -330.13334 -189.12823 -48.565246 2.3814846 -521.20092 -330.13334 0 1395200 -330.1353 -330.1353 -7.9137276 -20.27443 19.249337 -22.71609 -330.1353 0 1395300 -330.13532 -330.13532 -1.660101 -0.82294409 -1.2952968 -2.862062 -330.13532 0 1395400 -330.13532 -330.13532 -0.019163347 -0.02347185 -0.078796055 0.044777862 -330.13532 0 1395500 -330.13532 -330.13532 0.015127836 0.011455369 0.016402552 0.017525589 -330.13532 0 1395600 -330.13532 -330.13532 -2.2796709e-05 -5.5349025e-05 -4.7108728e-05 3.4067627e-05 -330.13532 0 1395639 -330.13532 -330.13532 4.0003797e-05 -0.00010278303 0.0001536636 6.9130812e-05 -330.13532 0 Loop time of 0.82099 on 1 procs for 510 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.133339587 -330.135317302 -330.135317302 Force two-norm initial, final = 0.673734 2.45831e-07 Force max component initial, final = 0.646287 1.905e-07 Final line search alpha, max atom move = 1 1.905e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68109 | 0.68109 | 0.68109 | 0.0 | 82.96 Neigh | 0.031737 | 0.031737 | 0.031737 | 0.0 | 3.87 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.01 Output | 0.012821 | 0.012821 | 0.012821 | 0.0 | 1.56 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.07 Other | | 0.07823 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1395639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395639 -330.06506 -330.06506 309.99191 -93.554588 98.511484 925.01884 -330.06506 0 1395700 -330.07053 -330.07053 1.7038579 36.537051 -11.487068 -19.938409 -330.07053 0 1395800 -330.07058 -330.07058 1.6005876 3.4108758 2.6208386 -1.2299517 -330.07058 0 1395900 -330.07059 -330.07059 1.3257967 3.498968 -1.0143817 1.4928039 -330.07059 0 1396000 -330.07059 -330.07059 0.061208838 0.2272686 -0.16078734 0.11714525 -330.07059 0 1396100 -330.07059 -330.07059 -0.14361291 -0.14918164 -0.13997137 -0.14168573 -330.07059 0 1396200 -330.07059 -330.07059 2.7302707e-05 -0.0016273197 -0.001105559 0.0028147869 -330.07059 0 1396218 -330.07059 -330.07059 0.0010380045 0.0011312552 0.0011311314 0.00085162705 -330.07059 0 Loop time of 0.832865 on 1 procs for 579 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 = -330.065056856 -330.070589783 -330.070589783 Force two-norm initial, final = 1.20282 2.72565e-06 Force max component initial, final = 1.14685 1.40316e-06 Final line search alpha, max atom move = 1 1.40316e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70069 | 0.70069 | 0.70069 | 0.0 | 84.13 Neigh | 0.040288 | 0.040288 | 0.040288 | 0.0 | 4.84 Comm | 0.035009 | 0.035009 | 0.035009 | 0.0 | 4.20 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.05613 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396218 -330.00642 -330.00642 293.25095 -70.903659 99.914156 850.74235 -330.00642 0 1396300 -330.01095 -330.01095 1.4503525 3.3221768 -3.5388406 4.5677211 -330.01095 0 1396400 -330.01097 -330.01097 3.0181541 1.0618283 1.6589693 6.3336645 -330.01097 0 1396500 -330.01097 -330.01097 1.1501148 1.0155147 0.2910195 2.1438102 -330.01097 0 1396600 -330.01097 -330.01097 0.11752112 0.43525039 0.14268325 -0.22537027 -330.01097 0 1396700 -330.01097 -330.01097 0.092169914 -0.012363587 0.10317622 0.18569711 -330.01097 0 1396800 -330.01097 -330.01097 0.015082836 0.021779509 0.021166 0.0023029994 -330.01097 0 1396900 -330.01097 -330.01097 0.045171316 0.092276264 0.021586243 0.021651442 -330.01097 0 1397000 -330.01097 -330.01097 0.0073644761 0.0040846377 0.010504256 0.007504534 -330.01097 0 1397024 -330.01097 -330.01097 9.3680775e-05 4.284258e-05 0.00017260024 6.5599503e-05 -330.01097 0 Loop time of 1.06521 on 1 procs for 806 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 = -330.006420016 -330.010967707 -330.010967707 Force two-norm initial, final = 1.10469 2.37382e-07 Force max component initial, final = 1.05499 2.1408e-07 Final line search alpha, max atom move = 1 2.1408e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92382 | 0.92382 | 0.92382 | 0.0 | 86.73 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 2.84 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.17 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.08 Other | | 0.08697 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397024 -329.95594 -329.95594 255.97862 -55.906578 87.48573 736.35671 -329.95594 0 1397100 -329.95929 -329.95929 3.568818 1.3577978 8.6352209 0.71343529 -329.95929 0 1397200 -329.95932 -329.95932 2.0289569 0.91964154 3.4707213 1.6965078 -329.95932 0 1397300 -329.95932 -329.95932 -0.70705723 0.66769391 -1.1639664 -1.6248992 -329.95932 0 1397400 -329.95932 -329.95932 -0.13584085 0.014534177 -0.087942232 -0.33411449 -329.95932 0 1397500 -329.95932 -329.95932 -0.27907368 -0.52398288 -0.017293329 -0.29594483 -329.95932 0 1397600 -329.95932 -329.95932 0.0020520989 0.019118917 -0.017180085 0.0042174641 -329.95932 0 1397700 -329.95932 -329.95932 0.00054050612 0.0083173284 -0.0039778032 -0.0027180068 -329.95932 0 1397800 -329.95932 -329.95932 2.8054695e-06 7.9414828e-07 8.571687e-07 6.7650914e-06 -329.95932 0 1397900 -329.95932 -329.95932 1.1095501e-08 -2.5651375e-08 5.5686801e-08 3.2510758e-09 -329.95932 0 1397928 -329.95932 -329.95932 3.6730037e-09 9.0676532e-09 -2.1270364e-09 4.0783941e-09 -329.95932 0 Loop time of 1.44246 on 1 procs for 904 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 = -329.955941519 -329.959316523 -329.959316523 Force two-norm initial, final = 0.955246 3.58709e-11 Force max component initial, final = 0.913351 1.12509e-11 Final line search alpha, max atom move = 1 1.12509e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 77.27 Neigh | 0.085652 | 0.085652 | 0.085652 | 0.0 | 5.94 Comm | 0.073559 | 0.073559 | 0.073559 | 0.0 | 5.10 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1676 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397928 -329.91486 -329.91486 211.53294 -42.598174 73.590993 603.606 -329.91486 0 1398000 -329.91704 -329.91704 -18.490415 2.4538381 -35.459314 -22.465769 -329.91704 0 1398100 -329.91706 -329.91706 1.4059305 -0.42201864 0.68132955 3.9584805 -329.91706 0 1398200 -329.91706 -329.91706 0.33375862 0.12504805 0.74471728 0.13151054 -329.91706 0 1398300 -329.91706 -329.91706 -0.14636532 -0.24845673 -0.62200901 0.43136978 -329.91706 0 1398400 -329.91706 -329.91706 0.13447378 0.19734309 0.19971202 0.0063662206 -329.91706 0 1398500 -329.91706 -329.91706 0.01119557 0.015117944 0.030753002 -0.012284237 -329.91706 0 1398600 -329.91706 -329.91706 0.025439412 -0.0053867951 0.032428325 0.049276707 -329.91706 0 1398700 -329.91706 -329.91706 -0.010833817 0.011286684 -0.0462076 0.0024194665 -329.91706 0 1398800 -329.91706 -329.91706 -0.0034415029 -0.0070129049 0.00015136289 -0.0034629668 -329.91706 0 1398900 -329.91706 -329.91706 -0.0050595999 -0.0020420715 -0.0060829091 -0.0070538192 -329.91706 0 1399000 -329.91706 -329.91706 -0.00014621523 -0.00072030259 -0.00028145586 0.00056311277 -329.91706 0 1399100 -329.91706 -329.91706 -0.00036047377 -0.0013450112 0.00032414892 -6.0559028e-05 -329.91706 0 1399200 -329.91706 -329.91706 -3.626637e-05 3.6480462e-05 -7.4718535e-05 -7.0561039e-05 -329.91706 0 1399300 -329.91706 -329.91706 -4.0472183e-05 -8.7747163e-05 -8.5558216e-06 -2.5113564e-05 -329.91706 0 1399400 -329.91706 -329.91706 -1.265897e-06 -7.8766475e-06 7.4491174e-06 -3.3701608e-06 -329.91706 0 1399500 -329.91706 -329.91706 -7.5001912e-09 -4.7036174e-08 4.960281e-08 -2.5067209e-08 -329.91706 0 1399550 -329.91706 -329.91706 -6.7733001e-08 -9.7341473e-08 -5.6427552e-08 -4.9429978e-08 -329.91706 0 Loop time of 1.5367 on 1 procs for 1622 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.914863819 -329.917061872 -329.917061872 Force two-norm initial, final = 0.782216 1.52708e-10 Force max component initial, final = 0.748847 1.20795e-10 Final line search alpha, max atom move = 1 1.20795e-10 Iterations, force evaluations = 1622 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2983 | 1.2983 | 1.2983 | 0.0 | 84.48 Neigh | 0.030876 | 0.030876 | 0.030876 | 0.0 | 2.01 Comm | 0.041001 | 0.041001 | 0.041001 | 0.0 | 2.67 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.11 Other | | 0.1646 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1399550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399550 -329.88368 -329.88368 160.53823 -25.337996 53.796655 453.15602 -329.88368 0 1399600 -329.88489 -329.88489 -7.9053682 -14.936847 2.923597 -11.702855 -329.88489 0 1399700 -329.88491 -329.88491 -0.41132718 -1.1601738 -1.0438587 0.97005095 -329.88491 0 1399800 -329.88491 -329.88491 -0.36733669 -0.47392161 0.021597854 -0.6496863 -329.88491 0 1399900 -329.88491 -329.88491 -0.23311703 -0.14162479 -0.3819733 -0.175753 -329.88491 0 1400000 -329.88491 -329.88491 0.052949675 0.0177615 0.067908021 0.073179503 -329.88491 0 1400071 -329.88491 -329.88491 -0.029943697 0.0022338564 -0.030897992 -0.061166956 -329.88491 0 Loop time of 0.575765 on 1 procs for 521 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 = -329.883678661 -329.884913937 -329.884913937 Force two-norm initial, final = 0.586046 0.000105322 Force max component initial, final = 0.56229 7.58939e-05 Final line search alpha, max atom move = 1 7.58939e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48097 | 0.48097 | 0.48097 | 0.0 | 83.54 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.49 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 2.47 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.05983 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1400071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400071 -329.86308 -329.86308 110.46273 -0.4327851 34.082393 297.73858 -329.86308 0 1400100 -329.86358 -329.86358 -2.0829037 -2.8624586 23.646844 -27.033097 -329.86358 0 1400200 -329.86362 -329.86362 -1.6091681 -3.8926374 -0.90023589 -0.034631078 -329.86362 0 1400300 -329.86362 -329.86362 0.39574554 0.58486768 0.35503259 0.24733635 -329.86362 0 1400400 -329.86362 -329.86362 -0.026686553 -0.060908858 -0.028150481 0.0089996781 -329.86362 0 1400500 -329.86362 -329.86362 -0.0073334049 -0.014239632 -0.0062855823 -0.001475 -329.86362 0 1400600 -329.86362 -329.86362 0.00021752818 0.0012954342 -0.0027246761 0.0020818264 -329.86362 0 1400700 -329.86362 -329.86362 7.0365352e-05 -0.00011015649 8.7438011e-05 0.00023381453 -329.86362 0 1400800 -329.86362 -329.86362 9.074002e-07 6.0411592e-06 -4.1294076e-06 8.1044901e-07 -329.86362 0 1400900 -329.86362 -329.86362 -1.5828028e-08 -1.9460095e-08 3.8177148e-09 -3.1841704e-08 -329.86362 0 1400977 -329.86362 -329.86362 -6.9454575e-09 -5.78406e-09 -7.9192426e-09 -7.1330699e-09 -329.86362 0 Loop time of 1.13272 on 1 procs for 906 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 = -329.863079131 -329.86361629 -329.86361629 Force two-norm initial, final = 0.383929 1.53998e-11 Force max component initial, final = 0.369493 9.82879e-12 Final line search alpha, max atom move = 1 9.82879e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92416 | 0.92416 | 0.92416 | 0.0 | 81.59 Neigh | 0.058369 | 0.058369 | 0.058369 | 0.0 | 5.15 Comm | 0.021361 | 0.021361 | 0.021361 | 0.0 | 1.89 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1278 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1400977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400977 -329.85383 -329.85383 54.018716 9.2528063 15.664641 137.1387 -329.85383 0 1401000 -329.85394 -329.85394 -11.779255 -13.297201 -6.0266385 -16.013925 -329.85394 0 1401100 -329.85395 -329.85395 0.8957412 0.36370275 2.6670001 -0.34347927 -329.85395 0 1401200 -329.85395 -329.85395 0.22937966 0.079626363 0.13328618 0.47522644 -329.85395 0 1401300 -329.85395 -329.85395 0.078978067 0.24273179 0.13737303 -0.14317062 -329.85395 0 1401400 -329.85395 -329.85395 0.023232856 -0.0016577293 0.25770285 -0.18634655 -329.85395 0 1401500 -329.85395 -329.85395 -0.018712402 -0.036625627 0.043075 -0.062586579 -329.85395 0 1401600 -329.85395 -329.85395 0.00073388736 0.00034888074 0.0011140712 0.00073871018 -329.85395 0 1401700 -329.85395 -329.85395 1.6193044e-05 1.5568089e-05 1.6596013e-05 1.641503e-05 -329.85395 0 1401800 -329.85395 -329.85395 -1.0649594e-07 -9.3659691e-08 -2.1410032e-07 -1.1727804e-08 -329.85395 0 1401824 -329.85395 -329.85395 -1.6320544e-08 -2.4092061e-08 -2.3381016e-08 -1.4885554e-09 -329.85395 0 Loop time of 0.747182 on 1 procs for 847 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.853828803 -329.853946564 -329.853946564 Force two-norm initial, final = 0.177093 5.71459e-11 Force max component initial, final = 0.170206 2.99026e-11 Final line search alpha, max atom move = 1 2.99026e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65324 | 0.65324 | 0.65324 | 0.0 | 87.43 Neigh | 0.0089896 | 0.0089896 | 0.0089896 | 0.0 | 1.20 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 2.63 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.11 Other | | 0.06426 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401824 -329.85624 -329.85624 -11.178723 -2.4708241 -2.2717112 -28.793633 -329.85624 0 1401900 -329.85627 -329.85627 0.18151546 -0.78475165 2.4547821 -1.1254841 -329.85627 0 1402000 -329.85627 -329.85627 -0.025942074 0.074703395 -0.080235278 -0.07229434 -329.85627 0 1402100 -329.85627 -329.85627 0.068585642 0.077413569 0.070051447 0.05829191 -329.85627 0 1402200 -329.85627 -329.85627 -0.001593738 -0.0095327594 0.014839148 -0.010087602 -329.85627 0 1402300 -329.85627 -329.85627 -5.8981755e-05 0.00017328029 -0.00024314409 -0.00010708146 -329.85627 0 1402351 -329.85627 -329.85627 2.1680996e-05 5.4261131e-05 4.3122514e-06 6.469605e-06 -329.85627 0 Loop time of 0.464101 on 1 procs for 527 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 = -329.856241895 -329.856265857 -329.856265857 Force two-norm initial, final = 0.041664 7.3269e-08 Force max component initial, final = 0.0357382 6.73475e-08 Final line search alpha, max atom move = 1 6.73475e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38462 | 0.38462 | 0.38462 | 0.0 | 82.87 Neigh | 0.0068011 | 0.0068011 | 0.0068011 | 0.0 | 1.47 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 7.63 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.03666 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1402351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402351 -329.87005 -329.87005 -71.406838 -5.6327087 -20.049696 -188.53811 -329.87005 0 1402400 -329.87031 -329.87031 4.4047836 2.5931315 3.9052708 6.7159484 -329.87031 0 1402500 -329.87032 -329.87032 -0.49029313 -0.73509086 -2.1257478 1.3899592 -329.87032 0 1402600 -329.87032 -329.87032 0.078873546 0.065099609 0.093277624 0.078243403 -329.87032 0 1402700 -329.87032 -329.87032 -0.0044579458 -0.018180907 -0.023322147 0.028129216 -329.87032 0 1402800 -329.87032 -329.87032 -0.00065055919 -0.010791416 0.0035678522 0.0052718865 -329.87032 0 1402900 -329.87032 -329.87032 -2.534823e-06 2.5721643e-08 -2.5052175e-05 1.7421984e-05 -329.87032 0 1403000 -329.87032 -329.87032 -4.7979917e-08 -1.0300519e-08 -4.9102444e-07 3.5738521e-07 -329.87032 0 1403063 -329.87032 -329.87032 3.4837679e-07 2.822128e-07 3.5670231e-07 4.0621525e-07 -329.87032 0 Loop time of 0.543175 on 1 procs for 712 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 = -329.870050847 -329.870319619 -329.870319619 Force two-norm initial, final = 0.245133 7.57822e-10 Force max component initial, final = 0.234008 5.04185e-10 Final line search alpha, max atom move = 1 5.04185e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45668 | 0.45668 | 0.45668 | 0.0 | 84.08 Neigh | 0.015511 | 0.015511 | 0.015511 | 0.0 | 2.86 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 2.97 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.11 Other | | 0.05412 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403063 -329.89457 -329.89457 -122.22115 12.218544 -38.492698 -340.38928 -329.89457 0 1403100 -329.89535 -329.89535 -4.0113291 18.773072 -5.761376 -25.045683 -329.89535 0 1403200 -329.89537 -329.89537 4.1912006 7.2499388 -0.051261698 5.3749248 -329.89537 0 1403300 -329.89537 -329.89537 0.0038144895 0.13132206 -0.033403989 -0.086474599 -329.89537 0 1403400 -329.89537 -329.89537 0.12751031 0.1978399 0.061466294 0.12322474 -329.89537 0 1403500 -329.89537 -329.89537 -0.0023359407 -0.012013773 -0.01418766 0.019193611 -329.89537 0 1403600 -329.89537 -329.89537 0.0036858313 0.0034908599 0.0025941223 0.0049725116 -329.89537 0 1403700 -329.89537 -329.89537 -2.5544719e-06 -1.0382118e-05 -8.6198472e-06 1.133855e-05 -329.89537 0 1403800 -329.89537 -329.89537 5.1773441e-08 2.7502196e-06 4.1148924e-06 -6.7097916e-06 -329.89537 0 1403835 -329.89537 -329.89537 -1.9593971e-08 -3.6447725e-09 -3.4781308e-08 -2.0355832e-08 -329.89537 0 Loop time of 0.889226 on 1 procs for 772 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 = -329.894569161 -329.895372848 -329.895372848 Force two-norm initial, final = 0.441216 1.22597e-10 Force max component initial, final = 0.422453 4.3162e-11 Final line search alpha, max atom move = 1 4.3162e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77838 | 0.77838 | 0.77838 | 0.0 | 87.53 Neigh | 0.016111 | 0.016111 | 0.016111 | 0.0 | 1.81 Comm | 0.034461 | 0.034461 | 0.034461 | 0.0 | 3.88 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.05934 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1403835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403835 -329.92908 -329.92908 -171.30454 28.991917 -57.736979 -485.16855 -329.92908 0 1403900 -329.93066 -329.93066 19.387706 6.4321271 32.892125 18.838867 -329.93066 0 1404000 -329.93069 -329.93069 1.0093012 1.3178738 2.3879553 -0.67792558 -329.93069 0 1404100 -329.93069 -329.93069 -0.24302869 -0.22270722 -0.27545139 -0.23092745 -329.93069 0 1404200 -329.93069 -329.93069 -0.0096285148 -0.0032769001 0.0043742027 -0.029982847 -329.93069 0 1404300 -329.93069 -329.93069 -7.548544e-05 -0.00050730084 0.0003410674 -6.0222875e-05 -329.93069 0 1404400 -329.93069 -329.93069 -4.0240066e-07 -3.7737267e-07 -4.2076099e-07 -4.0906832e-07 -329.93069 0 1404500 -329.93069 -329.93069 5.0658656e-09 5.7805716e-09 3.0697104e-09 6.347315e-09 -329.93069 0 1404517 -329.93069 -329.93069 -7.8175893e-09 -8.3091351e-09 -2.7157926e-08 1.2014293e-08 -329.93069 0 Loop time of 0.824161 on 1 procs for 682 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 = -329.929075558 -329.930686538 -329.930686538 Force two-norm initial, final = 0.628901 3.92484e-11 Force max component initial, final = 0.602071 3.3697e-11 Final line search alpha, max atom move = 1 3.3697e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67681 | 0.67681 | 0.67681 | 0.0 | 82.12 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 5.66 Comm | 0.021013 | 0.021013 | 0.021013 | 0.0 | 2.55 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07869 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1404517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404517 -329.9732 -329.9732 -222.16877 32.453754 -76.064497 -622.89555 -329.9732 0 1404600 -329.97585 -329.97585 -10.101131 -20.080777 -17.252715 7.0301007 -329.97585 0 1404700 -329.97587 -329.97587 -2.8397941 -4.8542207 -1.1293397 -2.5358219 -329.97587 0 1404800 -329.97587 -329.97587 -0.86085988 -1.7805483 -0.56561297 -0.23641836 -329.97587 0 1404900 -329.97587 -329.97587 -0.29315024 -0.28721358 -0.021339499 -0.57089764 -329.97587 0 1405000 -329.97587 -329.97587 -0.1460121 -0.16999705 -0.39597738 0.12793814 -329.97587 0 1405100 -329.97587 -329.97587 -0.01317553 0.002853058 -0.026344125 -0.016035524 -329.97587 0 1405200 -329.97587 -329.97587 -0.0069183221 -0.0010267396 -0.035249535 0.015521309 -329.97587 0 1405203 -329.97587 -329.97587 0.0048727918 -0.073474331 0.047588888 0.040503818 -329.97587 0 Loop time of 1.05491 on 1 procs for 686 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 = -329.973204011 -329.975870897 -329.975870897 Force two-norm initial, final = 0.806513 0.000124357 Force max component initial, final = 0.772868 9.11382e-05 Final line search alpha, max atom move = 1 9.11382e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84869 | 0.84869 | 0.84869 | 0.0 | 80.45 Neigh | 0.05654 | 0.05654 | 0.05654 | 0.0 | 5.36 Comm | 0.047723 | 0.047723 | 0.047723 | 0.0 | 4.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.101 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 98 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 : 1405203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405203 -330.02653 -330.02653 -263.69341 39.100682 -87.245994 -742.93491 -330.02653 0 1405300 -330.0304 -330.0304 -7.0574226 -10.324402 -4.5168987 -6.330967 -330.0304 0 1405400 -330.03042 -330.03042 -0.65366423 -0.43444326 -0.5184145 -1.0081349 -330.03042 0 1405500 -330.03042 -330.03042 -0.65694848 -1.1443424 0.36355943 -1.1900624 -330.03042 0 1405600 -330.03042 -330.03042 -0.047331925 -0.0410133 -0.012942271 -0.088040204 -330.03042 0 1405700 -330.03042 -330.03042 0.00034905968 -0.0048358138 0.0086765436 -0.0027935508 -330.03042 0 1405800 -330.03042 -330.03042 0.0020275749 0.002457314 0.0012634835 0.0023619272 -330.03042 0 1405900 -330.03042 -330.03042 -5.1891563e-06 -0.0001487953 8.1884197e-05 5.134363e-05 -330.03042 0 1405921 -330.03042 -330.03042 -5.5501977e-06 -4.9712458e-06 -6.1223307e-06 -5.5570166e-06 -330.03042 0 Loop time of 0.678669 on 1 procs for 718 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026533539 -330.030415816 -330.030415816 Force two-norm initial, final = 0.96088 6.03022e-08 Force max component initial, final = 0.921633 1.22941e-08 Final line search alpha, max atom move = 1 1.22941e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56462 | 0.56462 | 0.56462 | 0.0 | 83.19 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.83 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 2.61 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.06951 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405921 -330.08771 -330.08771 -285.24341 59.939259 -88.143309 -827.52618 -330.08771 0 1406000 -330.09263 -330.09263 -1.90652 -3.0798349 3.5964411 -6.2361662 -330.09263 0 1406100 -330.09268 -330.09268 -2.570725 -4.534417 -4.2446266 1.0668686 -330.09268 0 1406200 -330.09268 -330.09268 -1.3886848 -0.46881305 -3.0257214 -0.67152011 -330.09268 0 1406300 -330.09268 -330.09268 0.5608433 0.50601858 0.067396934 1.1091144 -330.09268 0 1406400 -330.09268 -330.09268 0.32002258 0.0095088256 0.11955952 0.83099938 -330.09268 0 1406500 -330.09268 -330.09268 0.29807854 -0.1088511 0.47028129 0.53280543 -330.09268 0 1406600 -330.09268 -330.09268 0.20982881 0.12486524 0.50188596 0.0027352369 -330.09268 0 1406700 -330.09268 -330.09268 0.00579364 0.010118363 0.014782229 -0.0075196716 -330.09268 0 1406712 -330.09268 -330.09268 0.00035588755 0.0021298541 0.00048621966 -0.0015484111 -330.09268 0 Loop time of 0.640488 on 1 procs for 791 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 = -330.087711227 -330.092678133 -330.092678133 Force two-norm initial, final = 1.0704 4.10677e-06 Force max component initial, final = 1.02633 2.64038e-06 Final line search alpha, max atom move = 1 2.64038e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53073 | 0.53073 | 0.53073 | 0.0 | 82.86 Neigh | 0.027851 | 0.027851 | 0.027851 | 0.0 | 4.35 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 3.11 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.14 Other | | 0.06097 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406712 -330.1536 -330.1536 -295.1455 74.03334 -89.106726 -870.36311 -330.1536 0 1406800 -330.15923 -330.15923 7.8223853 -8.3528474 2.8354369 28.984567 -330.15923 0 1406900 -330.1593 -330.1593 -1.9837043 -4.496133 -0.40346357 -1.0515163 -330.1593 0 1407000 -330.1593 -330.1593 -0.75173842 0.13915825 -1.5965546 -0.79781888 -330.1593 0 1407100 -330.1593 -330.1593 -0.43620397 -1.0890385 -0.43613993 0.21656654 -330.1593 0 1407200 -330.1593 -330.1593 -0.43509832 -0.73001019 -0.056607133 -0.51867765 -330.1593 0 1407300 -330.1593 -330.1593 -0.058117772 -0.19874314 0.016467015 0.0079228052 -330.1593 0 1407400 -330.1593 -330.1593 -0.036795156 0.080759931 -0.076764833 -0.11438057 -330.1593 0 1407500 -330.1593 -330.1593 0.00035316997 0.0012315261 -0.0034288636 0.0032568475 -330.1593 0 1407600 -330.1593 -330.1593 8.5083315e-08 -1.8874931e-05 2.3047027e-05 -3.916846e-06 -330.1593 0 1407700 -330.1593 -330.1593 2.6841391e-10 -5.8897014e-09 2.0605213e-08 -1.391027e-08 -330.1593 0 1407729 -330.1593 -330.1593 5.0770158e-09 2.6958878e-08 7.2385986e-09 -1.8966429e-08 -330.1593 0 Loop time of 0.915047 on 1 procs for 1017 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 = -330.153595364 -330.1593031 -330.1593031 Force two-norm initial, final = 1.127 4.36898e-11 Force max component initial, final = 1.07919 3.34109e-11 Final line search alpha, max atom move = 1 3.34109e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75517 | 0.75517 | 0.75517 | 0.0 | 82.53 Neigh | 0.033756 | 0.033756 | 0.033756 | 0.0 | 3.69 Comm | 0.025026 | 0.025026 | 0.025026 | 0.0 | 2.73 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.11 Other | | 0.09992 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 92 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 : 1407729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407729 -330.21946 -330.21946 -284.54822 81.085579 -80.790094 -853.94013 -330.21946 0 1407800 -330.22525 -330.22525 5.5913783 6.1699538 4.853301 5.7508802 -330.22525 0 1407900 -330.22532 -330.22532 1.4156359 0.96431286 1.914208 1.3683868 -330.22532 0 1408000 -330.22532 -330.22532 0.54989343 -0.14826193 1.6919586 0.10598366 -330.22532 0 1408100 -330.22532 -330.22532 -0.099784145 0.32610048 -0.68393507 0.058482164 -330.22532 0 1408200 -330.22532 -330.22532 -0.10365649 -0.029218899 0.00664049 -0.28839106 -330.22532 0 1408300 -330.22532 -330.22532 -0.16184688 -0.24261276 -0.045728512 -0.19719936 -330.22532 0 1408400 -330.22532 -330.22532 -0.088977812 -0.19826559 -0.04104724 -0.027620609 -330.22532 0 1408500 -330.22532 -330.22532 -0.15945874 -0.14710406 -0.21185957 -0.11941258 -330.22532 0 1408600 -330.22532 -330.22532 -0.013920257 0.01783535 -0.024470421 -0.0351257 -330.22532 0 1408700 -330.22532 -330.22532 -0.0035182707 -0.00013102442 -0.0084870083 -0.0019367795 -330.22532 0 1408800 -330.22532 -330.22532 0.0040830644 0.026967459 -0.016501956 0.0017836903 -330.22532 0 1408900 -330.22532 -330.22532 -9.7146408e-06 0.00014230262 0.00010262814 -0.00027407469 -330.22532 0 1408927 -330.22532 -330.22532 1.248858e-06 9.6610448e-06 3.3313507e-06 -9.2458213e-06 -330.22532 0 Loop time of 1.43148 on 1 procs for 1198 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 = -330.219455219 -330.225321869 -330.225321869 Force two-norm initial, final = 1.10768 2.29957e-08 Force max component initial, final = 1.05856 1.197e-08 Final line search alpha, max atom move = 1 1.197e-08 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 83.56 Neigh | 0.032947 | 0.032947 | 0.032947 | 0.0 | 2.30 Comm | 0.049383 | 0.049383 | 0.049383 | 0.0 | 3.45 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.09 Other | | 0.1515 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408927 -330.27896 -330.27896 -259.63268 67.325239 -73.724859 -772.49843 -330.27896 0 1409000 -330.28403 -330.28403 -9.9583953 -1.2576134 -27.413636 -1.2039367 -330.28403 0 1409100 -330.28415 -330.28415 10.060538 12.106544 15.34226 2.7328103 -330.28415 0 1409200 -330.28416 -330.28416 1.3225634 2.6850532 1.5736061 -0.29096904 -330.28416 0 1409300 -330.28417 -330.28417 0.093361419 1.2997454 -0.66306728 -0.35659382 -330.28417 0 1409400 -330.28417 -330.28417 0.17042977 -0.11763319 -0.0090955505 0.63801804 -330.28417 0 1409500 -330.28417 -330.28417 0.20518711 0.50223881 -0.0042397485 0.11756228 -330.28417 0 1409600 -330.28417 -330.28417 0.051565051 -0.068406151 0.061706805 0.1613945 -330.28417 0 1409700 -330.28417 -330.28417 0.0015027305 0.0038314161 0.0022765574 -0.0015997821 -330.28417 0 1409720 -330.28417 -330.28417 0.0005605023 0.0011902484 0.0035305058 -0.0030392473 -330.28417 0 Loop time of 0.825652 on 1 procs for 793 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 = -330.278955482 -330.284166023 -330.284166023 Force two-norm initial, final = 1.00299 1.20538e-05 Force max component initial, final = 0.957386 4.37475e-06 Final line search alpha, max atom move = 1 4.37475e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61178 | 0.61178 | 0.61178 | 0.0 | 74.10 Neigh | 0.092716 | 0.092716 | 0.092716 | 0.0 | 11.23 Comm | 0.045765 | 0.045765 | 0.045765 | 0.0 | 5.54 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.07448 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409720 -330.32463 -330.32463 -207.21473 45.733026 -58.051905 -609.32531 -330.32463 0 1409800 -330.32819 -330.32819 29.056535 22.90934 22.240305 42.01996 -330.32819 0 1409900 -330.32826 -330.32826 -1.6531736 1.1296775 -0.37473967 -5.7144587 -330.32826 0 1410000 -330.32826 -330.32826 -0.21237852 -0.62231489 -0.4108314 0.39601073 -330.32826 0 1410100 -330.32826 -330.32826 -0.077955296 -0.55183231 0.52900117 -0.21103474 -330.32826 0 1410200 -330.32826 -330.32826 0.091697766 0.18293509 0.07883883 0.013319377 -330.32826 0 1410300 -330.32826 -330.32826 -0.068731812 -0.054464052 -0.095950904 -0.05578048 -330.32826 0 1410400 -330.32826 -330.32826 0.0055998548 0.0059829429 0.0066788779 0.0041377438 -330.32826 0 1410500 -330.32826 -330.32826 -6.7224303e-06 -5.8720591e-05 -3.5018479e-05 7.3571779e-05 -330.32826 0 1410600 -330.32826 -330.32826 -1.4633528e-07 -4.3366958e-08 -1.0482316e-07 -2.9081573e-07 -330.32826 0 1410700 -330.32826 -330.32826 -1.4140413e-07 -1.5815198e-07 -1.3858907e-07 -1.2747133e-07 -330.32826 0 1410712 -330.32826 -330.32826 -3.9471145e-09 -3.7231998e-09 -9.2385167e-09 1.1203729e-09 -330.32826 0 Loop time of 0.89594 on 1 procs for 992 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324627697 -330.32825986 -330.32825986 Force two-norm initial, final = 0.791932 2.04299e-11 Force max component initial, final = 0.754997 1.14456e-11 Final line search alpha, max atom move = 1 1.14456e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74526 | 0.74526 | 0.74526 | 0.0 | 83.18 Neigh | 0.043116 | 0.043116 | 0.043116 | 0.0 | 4.81 Comm | 0.036628 | 0.036628 | 0.036628 | 0.0 | 4.09 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.06987 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 114 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 : 1410712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410712 -330.3491 -330.3491 -115.77946 23.172847 -36.811499 -333.69971 -330.3491 0 1410800 -330.35041 -330.35041 6.2910656 3.4736447 5.1649414 10.234611 -330.35041 0 1410900 -330.35043 -330.35043 -1.1450045 -0.3034731 -1.5889636 -1.5425768 -330.35043 0 1411000 -330.35043 -330.35043 -1.1365905 -0.21236212 -0.72961035 -2.4677991 -330.35043 0 1411100 -330.35043 -330.35043 -0.32361157 0.3461501 -0.7066659 -0.61031892 -330.35043 0 1411200 -330.35043 -330.35043 -1.583412 0.24735137 -2.725177 -2.2724103 -330.35043 0 1411300 -330.35043 -330.35043 0.024638122 0.061202162 -0.020780737 0.033492941 -330.35043 0 1411400 -330.35043 -330.35043 0.062939829 -0.0062530581 0.20028048 -0.0052079377 -330.35043 0 1411500 -330.35043 -330.35043 -0.06408687 -0.08562534 -0.034494914 -0.072140357 -330.35043 0 1411545 -330.35043 -330.35043 0.00037107916 0.0010401239 -0.0013782265 0.0014513401 -330.35043 0 Loop time of 0.74718 on 1 procs for 833 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 = -330.349096303 -330.350430743 -330.350430743 Force two-norm initial, final = 0.436252 5.483e-06 Force max component initial, final = 0.413405 1.79822e-06 Final line search alpha, max atom move = 1 1.79822e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63657 | 0.63657 | 0.63657 | 0.0 | 85.20 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 4.15 Comm | 0.020087 | 0.020087 | 0.020087 | 0.0 | 2.69 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.05859 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411545 -330.34692 -330.34692 52.4036 34.038295 -0.039030725 123.21153 -330.34692 0 1411600 -330.34726 -330.34726 -1.1753408 0.74602186 -3.0986605 -1.1733837 -330.34726 0 1411700 -330.34727 -330.34727 1.5933048 -1.0104661 3.3078086 2.4825718 -330.34727 0 1411800 -330.34727 -330.34727 0.31567182 -0.22945196 0.53710561 0.63936181 -330.34727 0 1411900 -330.34727 -330.34727 0.54558075 1.0074439 0.6958802 -0.066581886 -330.34727 0 1412000 -330.34728 -330.34728 0.22470837 0.64060752 0.082822403 -0.049304812 -330.34728 0 1412100 -330.34728 -330.34728 0.023570114 0.039510321 0.12103016 -0.089830138 -330.34728 0 1412200 -330.34728 -330.34728 0.013981379 0.11322498 0.018912583 -0.090193428 -330.34728 0 1412300 -330.34728 -330.34728 6.5613334e-05 -0.001938786 0.002818643 -0.00068301703 -330.34728 0 1412381 -330.34728 -330.34728 -7.0154136e-07 -2.8640514e-06 5.4435396e-07 2.150734e-07 -330.34728 0 Loop time of 0.626069 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34692183 -330.347275089 -330.347275089 Force two-norm initial, final = 0.173693 9.49434e-09 Force max component initial, final = 0.152624 3.54789e-09 Final line search alpha, max atom move = 1 3.54789e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52766 | 0.52766 | 0.52766 | 0.0 | 84.28 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 3.22 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 3.06 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.05814 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412381 -330.31661 -330.31661 225.7068 36.807685 39.231174 601.08155 -330.31661 0 1412400 -330.31922 -330.31922 0.49549379 -2.7522663 -1.5641193 5.8028671 -330.31922 0 1412500 -330.31942 -330.31942 -0.18720291 -0.63172359 -0.67676797 0.74688284 -330.31942 0 1412600 -330.31942 -330.31942 -0.63635588 -0.067560079 -1.9199485 0.078440943 -330.31942 0 1412700 -330.31942 -330.31942 -0.029882123 -0.047867402 -0.054442713 0.012663746 -330.31942 0 1412800 -330.31942 -330.31942 0.014014532 0.039853656 0.0090909646 -0.0069010231 -330.31942 0 1412900 -330.31942 -330.31942 0.00051321718 0.00035310717 0.00064385815 0.00054268623 -330.31942 0 1413000 -330.31942 -330.31942 6.3926487e-06 1.2092334e-06 8.2821973e-06 9.6865153e-06 -330.31942 0 1413100 -330.31942 -330.31942 5.8457225e-08 -1.6222435e-09 -3.3794189e-08 2.1078811e-07 -330.31942 0 1413200 -330.31942 -330.31942 2.3274094e-09 -5.0269067e-09 -1.827402e-09 1.3836537e-08 -330.31942 0 1413222 -330.31942 -330.31942 8.3949007e-09 2.5799406e-08 -1.2974767e-09 6.8277298e-10 -330.31942 0 Loop time of 0.752855 on 1 procs for 841 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 = -330.31661032 -330.31942339 -330.31942339 Force two-norm initial, final = 0.777905 3.46195e-11 Force max component initial, final = 0.744599 3.19692e-11 Final line search alpha, max atom move = 1 3.19692e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60793 | 0.60793 | 0.60793 | 0.0 | 80.75 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 3.54 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.72 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.09681 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413222 -330.26627 -330.26627 301.92304 -9.0790335 62.086725 852.76142 -330.26627 0 1413300 -330.27146 -330.27146 9.05504 34.176899 8.483407 -15.495186 -330.27146 0 1413400 -330.2715 -330.2715 -0.25605292 0.26849739 0.009220176 -1.0458763 -330.2715 0 1413500 -330.27151 -330.27151 0.079305362 0.066040945 0.093763661 0.078111478 -330.27151 0 1413600 -330.27151 -330.27151 -0.013655808 -0.028128529 0.042677262 -0.055516157 -330.27151 0 1413700 -330.27151 -330.27151 -0.030780175 -0.03736591 -0.045836198 -0.0091384173 -330.27151 0 1413718 -330.27151 -330.27151 -0.0033855091 0.0010704518 -0.012891297 0.001664318 -330.27151 0 Loop time of 0.420764 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.26627273 -330.271505185 -330.271505185 Force two-norm initial, final = 1.10208 1.8025e-05 Force max component initial, final = 1.05654 1.59748e-05 Final line search alpha, max atom move = 1 1.59748e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3357 | 0.3357 | 0.3357 | 0.0 | 79.78 Neigh | 0.031679 | 0.031679 | 0.031679 | 0.0 | 7.53 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.03893 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413718 -330.20415 -330.20415 328.7141 -57.726836 74.067171 969.80195 -330.20415 0 1413800 -330.21058 -330.21058 -5.4449295 3.0515391 -5.3647422 -14.021585 -330.21058 0 1413900 -330.21063 -330.21063 -0.50354634 0.15195744 -1.8541496 0.19155315 -330.21063 0 1414000 -330.21063 -330.21063 -0.58400214 -1.3744364 -0.50106329 0.12349328 -330.21063 0 1414100 -330.21063 -330.21063 0.37158558 0.55232037 0.40877358 0.15366279 -330.21063 0 1414200 -330.21063 -330.21063 0.027037164 0.023386353 -0.023322921 0.081048059 -330.21063 0 1414300 -330.21063 -330.21063 0.00088146051 0.0012097711 0.0014637428 -2.9132331e-05 -330.21063 0 1414400 -330.21063 -330.21063 0.00033822763 0.00016594827 0.0004024805 0.00044625412 -330.21063 0 1414500 -330.21063 -330.21063 2.0835532e-07 -3.6282605e-07 7.7631907e-07 2.1157293e-07 -330.21063 0 1414600 -330.21063 -330.21063 1.6508418e-08 -9.2805872e-09 -3.8111282e-08 9.6917123e-08 -330.21063 0 1414635 -330.21063 -330.21063 -5.2531649e-09 -6.2054342e-10 -9.3612223e-09 -5.7777291e-09 -330.21063 0 Loop time of 0.981072 on 1 procs for 917 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 = -330.204152971 -330.210628087 -330.210628087 Force two-norm initial, final = 1.2557 1.47157e-11 Force max component initial, final = 1.2018 1.16027e-11 Final line search alpha, max atom move = 1 1.16027e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83573 | 0.83573 | 0.83573 | 0.0 | 85.19 Neigh | 0.029672 | 0.029672 | 0.029672 | 0.0 | 3.02 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 3.13 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.08386 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414635 -330.13691 -330.13691 334.78888 -84.346537 85.376837 1003.3363 -330.13691 0 1414700 -330.14348 -330.14348 22.787799 27.223841 -9.7427419 50.882298 -330.14348 0 1414800 -330.14359 -330.14359 -0.42618437 0.10103638 -0.35923223 -1.0203573 -330.14359 0 1414900 -330.1436 -330.1436 0.75282293 1.8662186 0.15865193 0.23359823 -330.1436 0 1415000 -330.1436 -330.1436 -0.078735252 -0.056923015 0.10253811 -0.28182085 -330.1436 0 1415100 -330.1436 -330.1436 0.011032966 0.012659237 0.0098324321 0.010607231 -330.1436 0 1415200 -330.1436 -330.1436 -0.0048714786 -0.0067525076 -0.0032179848 -0.0046439433 -330.1436 0 1415300 -330.1436 -330.1436 -0.0011111431 -6.4405077e-05 -0.001697841 -0.0015711831 -330.1436 0 1415400 -330.1436 -330.1436 -4.0708447e-05 0.0003716703 -0.00033904879 -0.00015474685 -330.1436 0 1415416 -330.1436 -330.1436 -4.2708832e-06 -7.4464868e-06 -5.2487998e-06 -1.1736302e-07 -330.1436 0 Loop time of 0.62703 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136908895 -330.143597065 -330.143597065 Force two-norm initial, final = 1.3012 1.145e-08 Force max component initial, final = 1.24362 9.23443e-09 Final line search alpha, max atom move = 1 9.23443e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50429 | 0.50429 | 0.50429 | 0.0 | 80.42 Neigh | 0.043645 | 0.043645 | 0.043645 | 0.0 | 6.96 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 3.28 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.11 Other | | 0.0577 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 111 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 : 1415416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415416 -330.07004 -330.07004 322.76967 -93.186579 87.251162 974.24442 -330.07004 0 1415500 -330.07615 -330.07615 -4.3694256 -19.442878 7.0377132 -0.70311165 -330.07615 0 1415600 -330.07619 -330.07619 0.43928362 0.30856355 1.4284749 -0.41918759 -330.07619 0 1415700 -330.0762 -330.0762 1.3557682 0.099321219 1.7991748 2.1688085 -330.0762 0 1415800 -330.0762 -330.0762 -0.0069456832 -0.0079199246 -0.0069086679 -0.0060084571 -330.0762 0 1415900 -330.0762 -330.0762 -0.00018598596 -0.0003977202 -0.00017543789 1.520021e-05 -330.0762 0 1416000 -330.0762 -330.0762 -2.8664773e-05 -6.4810776e-05 -5.5934449e-05 3.4750906e-05 -330.0762 0 1416100 -330.0762 -330.0762 3.2845691e-08 -8.394514e-07 4.9345067e-07 4.445378e-07 -330.0762 0 1416140 -330.0762 -330.0762 2.4245616e-08 2.6598577e-08 1.8621595e-08 2.7516676e-08 -330.0762 0 Loop time of 0.612519 on 1 procs for 724 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 = -330.070038792 -330.076195549 -330.076195549 Force two-norm initial, final = 1.26441 7.83811e-11 Force max component initial, final = 1.20785 3.41079e-11 Final line search alpha, max atom move = 1 3.41079e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49603 | 0.49603 | 0.49603 | 0.0 | 80.98 Neigh | 0.047804 | 0.047804 | 0.047804 | 0.0 | 7.80 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 2.81 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05071 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 87 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 : 1416140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416140 -330.0077 -330.0077 310.51776 -74.746899 93.51534 912.78485 -330.0077 0 1416200 -330.01279 -330.01279 -0.74362267 -1.6873213 -5.5828721 5.0393255 -330.01279 0 1416300 -330.01292 -330.01292 0.71605172 1.2285451 1.3831807 -0.46357068 -330.01292 0 1416400 -330.01292 -330.01292 -0.64140356 -1.1434576 -0.15289221 -0.62786084 -330.01292 0 1416500 -330.01292 -330.01292 -0.044634571 0.64509768 -0.99242913 0.21342774 -330.01292 0 1416600 -330.01292 -330.01292 0.28160441 0.7168776 -0.11617866 0.24411429 -330.01292 0 1416700 -330.01292 -330.01292 0.041534528 0.025040516 -0.034060248 0.13362331 -330.01292 0 1416800 -330.01292 -330.01292 0.012931019 -0.021023851 0.025460547 0.034356363 -330.01292 0 1416900 -330.01292 -330.01292 0.001179631 -0.0022284971 0.0038737728 0.0018936173 -330.01292 0 1417000 -330.01292 -330.01292 4.0179027e-06 1.1819603e-06 -1.0614134e-06 1.1933161e-05 -330.01292 0 1417100 -330.01292 -330.01292 2.4999877e-06 1.8900642e-06 3.6506573e-06 1.9592417e-06 -330.01292 0 1417133 -330.01292 -330.01292 -1.2938823e-06 -3.0826034e-06 1.6280133e-06 -2.4270568e-06 -330.01292 0 Loop time of 1.44577 on 1 procs for 993 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 = -330.00769656 -330.012918633 -330.012918633 Force two-norm initial, final = 1.18336 5.44953e-09 Force max component initial, final = 1.13191 3.82423e-09 Final line search alpha, max atom move = 1 3.82423e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 82.10 Neigh | 0.028581 | 0.028581 | 0.028581 | 0.0 | 1.98 Comm | 0.057991 | 0.057991 | 0.057991 | 0.0 | 4.01 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.171 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 1417133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417133 -329.95299 -329.95299 278.17938 -59.486755 86.007635 808.01726 -329.95299 0 1417200 -329.95699 -329.95699 -40.441273 -45.374003 17.439558 -93.389373 -329.95699 0 1417300 -329.95703 -329.95703 5.5537274 6.074387 0.95068082 9.6361143 -329.95703 0 1417400 -329.95703 -329.95703 -0.6961201 -0.98370461 -0.85702672 -0.24762898 -329.95703 0 1417500 -329.95703 -329.95703 -0.15526701 0.25524324 -0.59101874 -0.13002553 -329.95703 0 1417600 -329.95703 -329.95703 -0.1286388 -0.12610216 -0.055426712 -0.20438753 -329.95703 0 1417681 -329.95703 -329.95703 -0.0035721271 -0.024476496 -0.0001364522 0.013896567 -329.95703 0 Loop time of 0.814663 on 1 procs for 548 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 = -329.95298565 -329.957034184 -329.957034184 Force two-norm initial, final = 1.04669 3.57864e-05 Force max component initial, final = 1.00223 3.03705e-05 Final line search alpha, max atom move = 1 3.03705e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63612 | 0.63612 | 0.63612 | 0.0 | 78.08 Neigh | 0.052161 | 0.052161 | 0.052161 | 0.0 | 6.40 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 2.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.08 Other | | 0.1089 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417681 -329.9075 -329.9075 236.73852 -46.992248 76.558449 680.64935 -329.9075 0 1417700 -329.91012 -329.91012 -35.071296 -58.600924 21.130559 -67.743522 -329.91012 0 1417800 -329.91027 -329.91027 -1.1542857 -2.8710588 0.22894928 -0.82074751 -329.91027 0 1417900 -329.91028 -329.91028 0.34067374 -0.071565402 0.8009855 0.29260114 -329.91028 0 1418000 -329.91028 -329.91028 0.3163468 0.41479428 0.68865971 -0.15441358 -329.91028 0 1418100 -329.91028 -329.91028 -0.0057059168 -0.0038632767 -0.018664591 0.0054101172 -329.91028 0 1418181 -329.91028 -329.91028 0.0030947494 0.020845323 0.019483562 -0.031044636 -329.91028 0 Loop time of 0.436621 on 1 procs for 500 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.907499117 -329.910284425 -329.910284425 Force two-norm initial, final = 0.881087 5.25151e-05 Force max component initial, final = 0.844436 3.85115e-05 Final line search alpha, max atom move = 1 3.85115e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35068 | 0.35068 | 0.35068 | 0.0 | 80.32 Neigh | 0.028552 | 0.028552 | 0.028552 | 0.0 | 6.54 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 3.31 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.04231 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418181 -329.87172 -329.87172 185.02204 -36.246225 58.807309 532.50502 -329.87172 0 1418200 -329.87329 -329.87329 25.891069 55.348366 -6.3527251 28.677566 -329.87329 0 1418300 -329.87341 -329.87341 -1.9002649 -2.9245895 -2.2576274 -0.51857783 -329.87341 0 1418400 -329.87341 -329.87341 -0.16536079 -0.15605023 0.045519469 -0.38555159 -329.87341 0 1418500 -329.87341 -329.87341 -0.11839452 -0.097793954 0.00021157192 -0.25760118 -329.87341 0 1418600 -329.87341 -329.87341 0.0037601351 -0.063474563 -0.036305844 0.11106081 -329.87341 0 1418700 -329.87341 -329.87341 -0.0095933998 -0.034451616 -0.01790875 0.023580166 -329.87341 0 1418800 -329.87341 -329.87341 -0.04315301 -0.052922548 -0.038944773 -0.037591709 -329.87341 0 1418900 -329.87341 -329.87341 -0.0060158618 -0.0067964552 -0.0047989435 -0.0064521867 -329.87341 0 1418939 -329.87341 -329.87341 0.013775797 0.016327974 0.0065902235 0.018409192 -329.87341 0 Loop time of 0.884293 on 1 procs for 758 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 = -329.87172417 -329.873412519 -329.873412519 Force two-norm initial, final = 0.6886 3.16786e-05 Force max component initial, final = 0.660767 2.28419e-05 Final line search alpha, max atom move = 1 2.28419e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75218 | 0.75218 | 0.75218 | 0.0 | 85.06 Neigh | 0.023034 | 0.023034 | 0.023034 | 0.0 | 2.60 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 3.53 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.07685 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1418939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418939 -329.84616 -329.84616 134.11051 -12.559935 40.043762 374.84771 -329.84616 0 1419000 -329.84699 -329.84699 -0.59080835 -1.1662886 -0.093528141 -0.51260828 -329.84699 0 1419100 -329.84701 -329.84701 -0.53077235 0.18259465 -0.64977259 -1.1251391 -329.84701 0 1419200 -329.84701 -329.84701 -0.34929641 0.062236916 -0.12777982 -0.98234634 -329.84701 0 1419300 -329.84701 -329.84701 -0.00034720168 -0.30218917 -0.32998967 0.63113723 -329.84701 0 1419354 -329.84701 -329.84701 -0.043342847 -0.044966491 -0.092398563 0.0073365122 -329.84701 0 Loop time of 0.636112 on 1 procs for 415 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 = -329.846159939 -329.847008397 -329.847008397 Force two-norm initial, final = 0.483379 0.000128635 Force max component initial, final = 0.465208 0.000114686 Final line search alpha, max atom move = 1 0.000114686 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54864 | 0.54864 | 0.54864 | 0.0 | 86.25 Neigh | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.57 Comm | 0.010034 | 0.010034 | 0.010034 | 0.0 | 1.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.06066 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1419354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419354 -329.83157 -329.83157 82.386115 8.4010286 22.602284 216.15503 -329.83157 0 1419400 -329.83185 -329.83185 2.3759707 1.824751 4.3755964 0.92756464 -329.83185 0 1419500 -329.83186 -329.83186 -0.6872614 -1.4547609 -0.711624 0.10460066 -329.83186 0 1419600 -329.83186 -329.83186 -0.45002165 -0.46512927 0.065171425 -0.95010709 -329.83186 0 1419700 -329.83186 -329.83186 -0.23244024 -0.55866481 0.14763681 -0.28629271 -329.83186 0 1419800 -329.83186 -329.83186 0.13014828 0.045199006 0.1211027 0.22414314 -329.83186 0 1419900 -329.83186 -329.83186 -0.0011903738 -0.0070974964 -0.00019453164 0.0037209066 -329.83186 0 1420000 -329.83186 -329.83186 -0.0001015896 -0.00012038797 -0.00015060037 -3.3780468e-05 -329.83186 0 1420100 -329.83186 -329.83186 1.8021176e-09 1.4564979e-06 -1.3505985e-06 -1.0049298e-07 -329.83186 0 1420136 -329.83186 -329.83186 -7.0265068e-08 -5.9735552e-08 -8.8332373e-08 -6.272728e-08 -329.83186 0 Loop time of 0.688767 on 1 procs for 782 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 = -329.831572518 -329.8318568 -329.8318568 Force two-norm initial, final = 0.278535 1.84426e-10 Force max component initial, final = 0.268293 1.09648e-10 Final line search alpha, max atom move = 1 1.09648e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55586 | 0.55586 | 0.55586 | 0.0 | 80.70 Neigh | 0.045876 | 0.045876 | 0.045876 | 0.0 | 6.66 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 2.95 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06577 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1420136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420136 -329.82853 -329.82853 20.184555 4.7337809 5.9911816 49.828702 -329.82853 0 1420200 -329.82855 -329.82855 -0.36029274 0.45148682 -1.2389603 -0.29340472 -329.82855 0 1420300 -329.82856 -329.82856 0.34902495 0.40409795 0.76304909 -0.12007218 -329.82856 0 1420400 -329.82856 -329.82856 0.27492407 0.55139364 0.26553066 0.007847893 -329.82856 0 1420500 -329.82856 -329.82856 0.015359749 0.041885706 -0.012954348 0.017147889 -329.82856 0 1420512 -329.82856 -329.82856 0.0034954462 -0.0023206927 0.0095300465 0.003276985 -329.82856 0 Loop time of 0.404794 on 1 procs for 376 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 = -329.828530103 -329.828555506 -329.828555506 Force two-norm initial, final = 0.0656321 1.74568e-05 Force max component initial, final = 0.0618525 1.18299e-05 Final line search alpha, max atom move = 1 1.18299e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34662 | 0.34662 | 0.34662 | 0.0 | 85.63 Neigh | 0.0041893 | 0.0041893 | 0.0041893 | 0.0 | 1.03 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 5.34 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.09 Other | | 0.03192 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420512 -329.83703 -329.83703 -45.062195 -7.8729999 -10.916417 -116.39717 -329.83703 0 1420600 -329.83715 -329.83715 0.42110584 0.23797531 0.11887872 0.90646349 -329.83715 0 1420700 -329.83715 -329.83715 0.56306208 -0.29158716 0.60527232 1.3755011 -329.83715 0 1420800 -329.83715 -329.83715 0.20485411 0.26172255 0.52724513 -0.17440535 -329.83715 0 1420900 -329.83715 -329.83715 -0.022706773 0.041409382 -0.066169534 -0.043360167 -329.83715 0 1421000 -329.83715 -329.83715 0.00036173905 0.00099914416 0.001020625 -0.00093455198 -329.83715 0 1421100 -329.83715 -329.83715 0.00067592469 0.00095126353 0.00067388585 0.00040262469 -329.83715 0 1421200 -329.83715 -329.83715 1.3181717e-05 -1.3419209e-05 6.7822097e-06 4.618215e-05 -329.83715 0 1421300 -329.83715 -329.83715 -1.2410466e-07 -1.3891033e-07 -1.287301e-07 -1.0467356e-07 -329.83715 0 1421377 -329.83715 -329.83715 4.5620136e-09 4.3948535e-09 2.9296498e-09 6.3615374e-09 -329.83715 0 Loop time of 0.726145 on 1 procs for 865 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 = -329.837033769 -329.837146764 -329.837146764 Force two-norm initial, final = 0.152162 1.31661e-11 Force max component initial, final = 0.144487 7.89674e-12 Final line search alpha, max atom move = 1 7.89674e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60465 | 0.60465 | 0.60465 | 0.0 | 83.27 Neigh | 0.025985 | 0.025985 | 0.025985 | 0.0 | 3.58 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 2.99 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.12 Other | | 0.07276 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1421377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421377 -329.85658 -329.85658 -99.39985 1.5866268 -27.39295 -272.39323 -329.85658 0 1421400 -329.85707 -329.85707 -0.10874611 -5.5946831 12.389663 -7.1212181 -329.85707 0 1421500 -329.85709 -329.85709 2.7835432 5.9198877 -1.6225051 4.0532469 -329.85709 0 1421600 -329.85709 -329.85709 0.78748713 -0.33106889 1.9094475 0.78408277 -329.85709 0 1421700 -329.85709 -329.85709 -0.10988194 -0.084221851 -0.1233162 -0.12210778 -329.85709 0 1421800 -329.85709 -329.85709 0.0026867604 0.038664769 -0.046650107 0.016045619 -329.85709 0 1421900 -329.85709 -329.85709 0.00031062278 0.00028819236 0.00033766678 0.00030600921 -329.85709 0 1422000 -329.85709 -329.85709 5.7448703e-05 0.00023959978 -0.00011426977 4.7016102e-05 -329.85709 0 1422042 -329.85709 -329.85709 5.5270536e-05 -2.633136e-05 0.00015220615 3.9936813e-05 -329.85709 0 Loop time of 0.566155 on 1 procs for 665 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 = -329.856576461 -329.857093447 -329.857093447 Force two-norm initial, final = 0.3526 1.99354e-07 Force max component initial, final = 0.338115 1.88912e-07 Final line search alpha, max atom move = 1 1.88912e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47509 | 0.47509 | 0.47509 | 0.0 | 83.92 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 3.09 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 3.06 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.12 Other | | 0.05543 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1422042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422042 -329.88639 -329.88639 -146.98992 23.841946 -44.013355 -420.79836 -329.88639 0 1422100 -329.88756 -329.88756 -2.4895918 -4.0780127 -6.269484 2.8787213 -329.88756 0 1422200 -329.88758 -329.88758 0.13554997 0.18506115 0.10586852 0.11572024 -329.88758 0 1422300 -329.88758 -329.88758 -0.067472031 -0.054978017 -0.14449963 -0.0029384446 -329.88758 0 1422400 -329.88758 -329.88758 -0.092651069 -0.083479108 -0.09360253 -0.10087157 -329.88758 0 1422500 -329.88758 -329.88758 0.030974595 0.019181954 -0.024699545 0.098441377 -329.88758 0 1422600 -329.88758 -329.88758 -0.0016581752 -0.0014205617 -0.0035610478 7.0837549e-06 -329.88758 0 1422700 -329.88758 -329.88758 7.9228031e-06 0.0001293724 -7.1949071e-05 -3.3654915e-05 -329.88758 0 1422800 -329.88758 -329.88758 -7.0056819e-09 9.1371323e-08 -5.0975176e-08 -6.1413193e-08 -329.88758 0 1422841 -329.88758 -329.88758 4.4238714e-10 8.3047186e-09 7.2129589e-09 -1.4190516e-08 -329.88758 0 Loop time of 0.775913 on 1 procs for 799 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 = -329.886387074 -329.887584004 -329.887584004 Force two-norm initial, final = 0.544694 4.93257e-11 Force max component initial, final = 0.522278 1.9587e-11 Final line search alpha, max atom move = 1 1.9587e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65543 | 0.65543 | 0.65543 | 0.0 | 84.47 Neigh | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.81 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.67 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.11 Other | | 0.07692 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1422841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422841 -329.92594 -329.92594 -196.50799 33.680911 -61.468949 -561.73592 -329.92594 0 1422900 -329.92804 -329.92804 -6.2801607 1.4870124 -13.156753 -7.1707417 -329.92804 0 1423000 -329.92808 -329.92808 1.5188497 1.2276572 3.4646551 -0.13576319 -329.92808 0 1423100 -329.92809 -329.92809 -1.0548894 0.82696799 -0.86893204 -3.1227041 -329.92809 0 1423200 -329.92809 -329.92809 0.15449877 0.050940537 0.12784306 0.28471272 -329.92809 0 1423300 -329.92809 -329.92809 -0.090053398 -0.019230384 -0.15020846 -0.10072135 -329.92809 0 1423400 -329.92809 -329.92809 0.00061493544 -0.00037304917 -0.0048279292 0.0070457847 -329.92809 0 1423500 -329.92809 -329.92809 1.5017226e-05 1.6022671e-05 1.9960658e-05 9.0683508e-06 -329.92809 0 1423584 -329.92809 -329.92809 -8.2367228e-08 -1.5547245e-07 -2.045745e-07 1.1294526e-07 -329.92809 0 Loop time of 0.758327 on 1 procs for 743 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 = -329.925938609 -329.928086296 -329.928086296 Force two-norm initial, final = 0.726793 7.82026e-10 Force max component initial, final = 0.697112 2.53835e-10 Final line search alpha, max atom move = 1 2.53835e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60652 | 0.60652 | 0.60652 | 0.0 | 79.98 Neigh | 0.043073 | 0.043073 | 0.043073 | 0.0 | 5.68 Comm | 0.045247 | 0.045247 | 0.045247 | 0.0 | 5.97 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06259 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1423584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423584 -329.97506 -329.97506 -246.37738 32.890933 -76.351301 -695.67176 -329.97506 0 1423600 -329.97809 -329.97809 -5.8483671 30.611883 73.623273 -121.78026 -329.97809 0 1423700 -329.97837 -329.97837 -4.792985 -6.133316 -1.3798174 -6.8658217 -329.97837 0 1423800 -329.97838 -329.97838 -5.4983321 -1.2955278 -12.060781 -3.1386877 -329.97838 0 1423900 -329.97838 -329.97838 -0.47856547 -0.008870908 -0.33217741 -1.0946481 -329.97838 0 1424000 -329.97838 -329.97838 -0.42467462 -0.69383329 -0.31402658 -0.266164 -329.97838 0 1424100 -329.97838 -329.97838 0.033545909 0.016389552 0.022699929 0.061548246 -329.97838 0 1424200 -329.97838 -329.97838 -0.12458876 -0.10572568 -0.24857481 -0.019465789 -329.97838 0 1424300 -329.97838 -329.97838 -0.16764779 -0.10244058 -0.24876099 -0.1517418 -329.97838 0 1424400 -329.97838 -329.97838 0.0017866255 -0.0018424492 0.00082870847 0.0063736171 -329.97838 0 1424500 -329.97838 -329.97838 3.2031839e-05 5.1717925e-05 1.2400649e-05 3.1976941e-05 -329.97838 0 1424600 -329.97838 -329.97838 -1.4812808e-06 -5.3651427e-07 -1.5423364e-06 -2.3649918e-06 -329.97838 0 1424648 -329.97838 -329.97838 -5.3007039e-08 -1.5488152e-08 -1.5579148e-08 -1.2795382e-07 -329.97838 0 Loop time of 0.977039 on 1 procs for 1064 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.97506356 -329.978384385 -329.978384385 Force two-norm initial, final = 0.8988 2.26065e-10 Force max component initial, final = 0.863176 1.58779e-10 Final line search alpha, max atom move = 1 1.58779e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81676 | 0.81676 | 0.81676 | 0.0 | 83.60 Neigh | 0.029184 | 0.029184 | 0.029184 | 0.0 | 2.99 Comm | 0.028209 | 0.028209 | 0.028209 | 0.0 | 2.89 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.03 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.11 Other | | 0.1016 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1424648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424648 -330.03321 -330.03321 -281.49525 42.497532 -82.194477 -804.78881 -330.03321 0 1424700 -330.0377 -330.0377 -46.934791 -77.438539 -27.989973 -35.375859 -330.0377 0 1424800 -330.03779 -330.03779 0.020159901 -2.1002309 0.37106934 1.7896412 -330.03779 0 1424900 -330.03779 -330.03779 -0.049707024 -0.34745743 0.43915942 -0.24082307 -330.03779 0 1425000 -330.03779 -330.03779 -0.0019395657 0.0049368072 -0.0020793832 -0.0086761212 -330.03779 0 1425100 -330.03779 -330.03779 -0.00033462931 -0.00027662402 -0.00019558554 -0.00053167835 -330.03779 0 1425153 -330.03779 -330.03779 0.00043110855 0.00031519253 0.00047898391 0.00049914922 -330.03779 0 Loop time of 0.686147 on 1 procs for 505 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 = -330.033213858 -330.037788091 -330.037788091 Force two-norm initial, final = 1.03894 9.44221e-07 Force max component initial, final = 0.998353 6.19285e-07 Final line search alpha, max atom move = 1 6.19285e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5553 | 0.5553 | 0.5553 | 0.0 | 80.93 Neigh | 0.054594 | 0.054594 | 0.054594 | 0.0 | 7.96 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 2.16 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.08 Other | | 0.06076 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1425153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425153 -330.09857 -330.09857 -296.08528 63.536143 -79.309473 -872.48252 -330.09857 0 1425200 -330.104 -330.104 -5.4334253 -4.2375586 5.8472503 -17.909967 -330.104 0 1425300 -330.10413 -330.10413 -3.2169129 -3.69155 -1.553616 -4.4055727 -330.10413 0 1425400 -330.10414 -330.10414 0.075632347 -0.14562039 0.19699949 0.17551794 -330.10414 0 1425500 -330.10414 -330.10414 0.10700176 0.011712971 0.11013969 0.19915263 -330.10414 0 1425600 -330.10414 -330.10414 -0.0066652853 0.001621758 -0.018677564 -0.0029400497 -330.10414 0 1425700 -330.10414 -330.10414 -0.0024827703 -0.0061718123 0.00032773544 -0.0016042341 -330.10414 0 1425800 -330.10414 -330.10414 -9.7851064e-06 -1.4591489e-05 -6.5607612e-06 -8.2030688e-06 -330.10414 0 1425900 -330.10414 -330.10414 -2.3763542e-06 9.4859106e-07 -6.5888961e-06 -1.4887577e-06 -330.10414 0 1425991 -330.10414 -330.10414 2.9613394e-08 3.2356197e-08 8.6354727e-09 4.7848511e-08 -330.10414 0 Loop time of 0.827642 on 1 procs for 838 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 = -330.098566388 -330.104136004 -330.104136004 Force two-norm initial, final = 1.12702 8.48638e-11 Force max component initial, final = 1.08205 5.9353e-11 Final line search alpha, max atom move = 1 5.9353e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68487 | 0.68487 | 0.68487 | 0.0 | 82.75 Neigh | 0.030566 | 0.030566 | 0.030566 | 0.0 | 3.69 Comm | 0.040047 | 0.040047 | 0.040047 | 0.0 | 4.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.07111 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425991 -330.16733 -330.16733 -299.35802 73.562475 -76.930131 -894.70639 -330.16733 0 1426000 -330.17228 -330.17228 316.81193 535.65139 333.21354 81.57087 -330.17228 0 1426100 -330.17344 -330.17344 2.490352 24.24895 -6.8954024 -9.8824914 -330.17344 0 1426200 -330.17348 -330.17348 -0.54975922 -0.8946546 -0.82427707 0.069654014 -330.17348 0 1426300 -330.17348 -330.17348 0.090941538 0.024553953 0.041369768 0.20690089 -330.17348 0 1426400 -330.17348 -330.17348 0.0061705087 -0.029089109 0.037104402 0.010496233 -330.17348 0 1426499 -330.17348 -330.17348 -0.0032182725 0.0015425228 -0.0062520359 -0.0049453044 -330.17348 0 Loop time of 0.564265 on 1 procs for 508 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 = -330.167327794 -330.173476836 -330.173476836 Force two-norm initial, final = 1.15723 1.13503e-05 Force max component initial, final = 1.10934 7.75011e-06 Final line search alpha, max atom move = 1 7.75011e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43633 | 0.43633 | 0.43633 | 0.0 | 77.33 Neigh | 0.041286 | 0.041286 | 0.041286 | 0.0 | 7.32 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 5.52 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.0549 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426499 -330.23419 -330.23419 -283.67793 71.685794 -68.443524 -854.27605 -330.23419 0 1426500 -330.23452 -330.23452 255.53282 412.34617 331.17402 23.078275 -330.23452 0 1426600 -330.24022 -330.24022 2.2958203 -9.3944277 -0.81815781 17.100046 -330.24022 0 1426700 -330.24022 -330.24022 0.28972628 0.14599318 0.34609322 0.37709244 -330.24022 0 1426800 -330.24022 -330.24022 -0.21675655 -0.75844207 -0.43796314 0.54613556 -330.24022 0 1426900 -330.24022 -330.24022 0.025449788 0.23999886 0.030157347 -0.19380684 -330.24022 0 1427000 -330.24022 -330.24022 0.046943373 0.06848089 0.11021895 -0.037869719 -330.24022 0 1427100 -330.24022 -330.24022 0.0077313577 0.026608989 -0.013349807 0.0099348914 -330.24022 0 1427200 -330.24022 -330.24022 0.0094603454 0.00080664782 -0.0048841373 0.032458526 -330.24022 0 1427300 -330.24022 -330.24022 0.00013755261 0.00015686295 0.00015545865 0.00010033622 -330.24022 0 1427376 -330.24022 -330.24022 6.0267491e-07 -1.4166174e-06 2.3282833e-06 8.9635881e-07 -330.24022 0 Loop time of 0.823193 on 1 procs for 877 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 = -330.234190561 -330.240224581 -330.240224581 Force two-norm initial, final = 1.10655 3.62837e-09 Force max component initial, final = 1.05894 2.88552e-09 Final line search alpha, max atom move = 1 2.88552e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65962 | 0.65962 | 0.65962 | 0.0 | 80.13 Neigh | 0.030689 | 0.030689 | 0.030689 | 0.0 | 3.73 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.74 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.11 Other | | 0.1093 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427376 -330.29232 -330.29232 -251.93974 50.268086 -60.144948 -745.94236 -330.29232 0 1427400 -330.29709 -330.29709 -46.538072 -39.204478 -55.770335 -44.639404 -330.29709 0 1427500 -330.29737 -330.29737 -0.34440701 -0.70525862 -0.47991516 0.15195275 -330.29737 0 1427600 -330.29737 -330.29737 -0.49972802 -0.23954376 -0.12620449 -1.1334358 -330.29737 0 1427700 -330.29737 -330.29737 -0.832061 -1.776103 -0.80052657 0.080446614 -330.29737 0 1427800 -330.29737 -330.29737 0.033651991 -0.47131331 0.31287169 0.25939759 -330.29737 0 1427900 -330.29737 -330.29737 0.0014746617 -0.021968279 0.057042411 -0.030650147 -330.29737 0 1428000 -330.29737 -330.29737 -0.018986998 -0.016065861 -0.023976553 -0.01691858 -330.29737 0 1428100 -330.29737 -330.29737 0.00034811269 0.00029549517 0.00053350982 0.00021533307 -330.29737 0 1428200 -330.29737 -330.29737 1.7484704e-05 1.6733843e-05 1.1538047e-05 2.4182222e-05 -330.29737 0 1428300 -330.29737 -330.29737 4.9542735e-08 -1.3837461e-06 1.0562522e-07 1.4267491e-06 -330.29737 0 1428391 -330.29737 -330.29737 1.2927112e-09 6.6384221e-10 1.2417987e-09 1.9724927e-09 -330.29737 0 Loop time of 0.813983 on 1 procs for 1015 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29232136 -330.297368339 -330.297368339 Force two-norm initial, final = 0.966769 1.16703e-11 Force max component initial, final = 0.924441 2.45556e-12 Final line search alpha, max atom move = 1 2.45556e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68383 | 0.68383 | 0.68383 | 0.0 | 84.01 Neigh | 0.022842 | 0.022842 | 0.022842 | 0.0 | 2.81 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 3.12 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.12 Other | | 0.08075 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428391 -330.33409 -330.33409 -190.81322 21.661587 -45.801123 -548.30012 -330.33409 0 1428400 -330.33643 -330.33643 -189.00592 -245.34698 -247.66074 -74.010052 -330.33643 0 1428500 -330.3372 -330.3372 -7.9664681 -11.585391 -3.471076 -8.8429372 -330.3372 0 1428600 -330.3372 -330.3372 0.86997821 0.98334007 1.6715069 -0.044912312 -330.3372 0 1428700 -330.3372 -330.3372 -0.12914454 -0.25766689 -0.039647269 -0.090119469 -330.3372 0 1428800 -330.3372 -330.3372 -0.062039253 -0.18489795 -0.10544192 0.10422211 -330.3372 0 1428900 -330.3372 -330.3372 -0.004749912 0.012727013 0.022822376 -0.049799125 -330.3372 0 1429000 -330.3372 -330.3372 -0.0001903584 2.7122887e-05 -0.00040994198 -0.00018825611 -330.3372 0 1429014 -330.3372 -330.3372 -0.00047875058 -0.00027150872 -0.0003319969 -0.00083274613 -330.3372 0 Loop time of 0.714718 on 1 procs for 623 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 = -330.334091343 -330.337204635 -330.337204635 Force two-norm initial, final = 0.711359 1.16259e-06 Force max component initial, final = 0.679359 1.03199e-06 Final line search alpha, max atom move = 1 1.03199e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 82.97 Neigh | 0.025554 | 0.025554 | 0.025554 | 0.0 | 3.58 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 2.25 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.08 Other | | 0.07943 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429014 -330.35272 -330.35272 -84.080183 1.2585912 -23.997206 -229.50193 -330.35272 0 1429100 -330.35347 -330.35347 -3.1155161 -0.23997882 -3.258223 -5.8483465 -330.35347 0 1429200 -330.35348 -330.35348 -0.25516398 -0.91138094 -0.21650459 0.36239358 -330.35348 0 1429300 -330.35348 -330.35348 -0.17988654 -0.23955859 -0.17847302 -0.121628 -330.35348 0 1429400 -330.35348 -330.35348 -0.031420161 -0.10912301 -0.095691847 0.11055438 -330.35348 0 1429500 -330.35348 -330.35348 -0.0040039579 -0.0080431011 -0.004397127 0.00042835451 -330.35348 0 1429544 -330.35348 -330.35348 -0.0028209767 -0.0068439471 -0.0039409085 0.0023219256 -330.35348 0 Loop time of 0.40739 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3527206 -330.353482297 -330.353482297 Force two-norm initial, final = 0.301494 1.03496e-05 Force max component initial, final = 0.284311 8.47695e-06 Final line search alpha, max atom move = 1 8.47695e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32983 | 0.32983 | 0.32983 | 0.0 | 80.96 Neigh | 0.026103 | 0.026103 | 0.026103 | 0.0 | 6.41 Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 3.27 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.11 Other | | 0.03757 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1429544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429544 -330.34353 -330.34353 102.46336 18.710175 17.180566 271.49934 -330.34353 0 1429600 -330.34428 -330.34428 -1.5964374 -4.0119871 1.3489148 -2.12624 -330.34428 0 1429700 -330.3443 -330.3443 1.550413 2.8329447 2.8836876 -1.0653934 -330.3443 0 1429800 -330.3443 -330.3443 0.61613369 1.7236551 0.62346202 -0.49871609 -330.3443 0 1429900 -330.34431 -330.34431 0.61544699 0.9730553 1.3792152 -0.50592948 -330.34431 0 1430000 -330.34431 -330.34431 0.196654 0.20847545 0.38326604 -0.0017794852 -330.34431 0 1430100 -330.34431 -330.34431 0.068858559 0.021358893 0.14957518 0.035641606 -330.34431 0 1430200 -330.34431 -330.34431 0.15764078 0.16116945 0.30753158 0.0042213014 -330.34431 0 1430300 -330.34431 -330.34431 0.039793105 0.016049336 0.069560231 0.033769748 -330.34431 0 1430400 -330.34431 -330.34431 0.00077695162 0.004868647 -0.0038896421 0.00135185 -330.34431 0 1430500 -330.34431 -330.34431 -1.5067318e-07 -1.9810924e-05 9.2371331e-06 1.0121771e-05 -330.34431 0 1430600 -330.34431 -330.34431 5.0811545e-08 -4.4607258e-08 1.0872865e-07 8.8313238e-08 -330.34431 0 1430700 -330.34431 -330.34431 2.1450782e-08 -3.3556558e-08 6.6951657e-08 3.0957248e-08 -330.34431 0 1430772 -330.34431 -330.34431 -4.5605124e-09 -8.7384499e-09 -4.1116183e-09 -8.3146909e-10 -330.34431 0 Loop time of 0.917078 on 1 procs for 1228 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 = -330.343528244 -330.344306075 -330.344306075 Force two-norm initial, final = 0.354833 1.24936e-11 Force max component initial, final = 0.33631 1.0826e-11 Final line search alpha, max atom move = 1 1.0826e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77965 | 0.77965 | 0.77965 | 0.0 | 85.02 Neigh | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.20 Comm | 0.028022 | 0.028022 | 0.028022 | 0.0 | 3.06 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.12 Other | | 0.08792 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1430772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430772 -330.30805 -330.30805 243.66334 3.8151294 54.720563 672.45434 -330.30805 0 1430800 -330.31132 -330.31132 18.512937 8.1150924 51.436782 -4.0130629 -330.31132 0 1430900 -330.31146 -330.31146 3.0956007 8.4673047 0.73080949 0.088687811 -330.31146 0 1431000 -330.31146 -330.31146 0.25406536 0.5062538 -0.096078447 0.35202072 -330.31146 0 1431100 -330.31147 -330.31147 -0.16489244 0.66253084 -0.46552006 -0.69168809 -330.31147 0 1431200 -330.31147 -330.31147 0.033688144 -0.0027239844 0.16591873 -0.062130318 -330.31147 0 1431300 -330.31147 -330.31147 -0.0045185794 -0.010991915 -0.0068216402 0.0042578173 -330.31147 0 1431400 -330.31147 -330.31147 -0.00014835001 -0.00049241788 -0.00024366318 0.00029103102 -330.31147 0 1431500 -330.31147 -330.31147 1.1872793e-06 2.1539078e-05 -4.9094362e-07 -1.7486296e-05 -330.31147 0 1431600 -330.31147 -330.31147 -1.2647413e-07 -1.1212402e-07 -1.1620966e-07 -1.5108872e-07 -330.31147 0 1431681 -330.31147 -330.31147 1.0149705e-08 2.1011601e-08 6.7740794e-09 2.6634339e-09 -330.31147 0 Loop time of 1.07497 on 1 procs for 909 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 = -330.30805032 -330.311465181 -330.311465181 Force two-norm initial, final = 0.869734 2.80913e-11 Force max component initial, final = 0.833046 2.60388e-11 Final line search alpha, max atom move = 1 2.60388e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89313 | 0.89313 | 0.89313 | 0.0 | 83.08 Neigh | 0.028859 | 0.028859 | 0.028859 | 0.0 | 2.68 Comm | 0.04849 | 0.04849 | 0.04849 | 0.0 | 4.51 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.09 Other | | 0.1034 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431681 -330.25531 -330.25531 301.30326 -41.322573 76.664384 868.56797 -330.25531 0 1431700 -330.2602 -330.2602 13.703377 0.95026659 -31.591294 71.751159 -330.2602 0 1431800 -330.26071 -330.26071 3.0403918 6.6951249 -1.4047268 3.8307772 -330.26071 0 1431900 -330.26072 -330.26072 0.31288343 0.81332564 -0.047856972 0.17318163 -330.26072 0 1432000 -330.26072 -330.26072 0.37602682 0.61677275 0.10302367 0.40828403 -330.26072 0 1432100 -330.26072 -330.26072 0.03193297 0.045249988 0.0053719761 0.045176947 -330.26072 0 1432119 -330.26072 -330.26072 -0.022260895 -0.025217879 -0.02803769 -0.013527115 -330.26072 0 Loop time of 0.419995 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255310654 -330.260720257 -330.260720257 Force two-norm initial, final = 1.12515 8.7398e-05 Force max component initial, final = 1.07617 3.47451e-05 Final line search alpha, max atom move = 1 3.47451e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3226 | 0.3226 | 0.3226 | 0.0 | 76.81 Neigh | 0.041809 | 0.041809 | 0.041809 | 0.0 | 9.95 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 3.47 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.04045 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432119 -330.19299 -330.19299 322.60028 -78.375209 89.878572 956.29747 -330.19299 0 1432200 -330.19917 -330.19917 2.1507028 -2.0401609 2.6009837 5.8912856 -330.19917 0 1432300 -330.19924 -330.19924 0.014814586 -0.14460676 0.18107013 0.0079803911 -330.19924 0 1432400 -330.19924 -330.19924 -0.068705284 0.083819236 -0.08707472 -0.20286037 -330.19924 0 1432500 -330.19924 -330.19924 0.062921687 0.093911641 0.031883343 0.062970077 -330.19924 0 1432600 -330.19924 -330.19924 0.00093090147 -0.003512188 0.0065009092 -0.00019601679 -330.19924 0 1432700 -330.19924 -330.19924 0.0010133122 0.00055188512 0.0011858611 0.0013021903 -330.19924 0 1432800 -330.19924 -330.19924 4.2297785e-05 -1.5987643e-05 -9.4907134e-05 0.00023778813 -330.19924 0 1432900 -330.19924 -330.19924 3.4772942e-09 -2.4745139e-08 3.0519599e-08 4.6574219e-09 -330.19924 0 1432903 -330.19924 -330.19924 -8.3738836e-09 2.2737288e-07 2.2349415e-07 -4.7598869e-07 -330.19924 0 Loop time of 0.780162 on 1 procs for 784 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 = -330.192989096 -330.199240863 -330.199240863 Force two-norm initial, final = 1.24173 1.02583e-09 Force max component initial, final = 1.18511 5.89742e-10 Final line search alpha, max atom move = 1 5.89742e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62742 | 0.62742 | 0.62742 | 0.0 | 80.42 Neigh | 0.036003 | 0.036003 | 0.036003 | 0.0 | 4.61 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 5.16 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.12 Other | | 0.07542 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432903 -330.12733 -330.12733 322.56247 -95.313737 98.183829 964.81732 -330.12733 0 1433000 -330.13348 -330.13348 -1.3078656 -23.25511 15.15226 4.1792532 -330.13348 0 1433100 -330.13351 -330.13351 0.7632023 2.078254 -0.022965312 0.23431819 -330.13351 0 1433200 -330.13351 -330.13351 0.46157878 -0.29800369 0.84086038 0.84187966 -330.13351 0 1433300 -330.13351 -330.13351 0.078985393 0.091452474 0.084573932 0.060929774 -330.13351 0 1433400 -330.13351 -330.13351 -0.0041988449 0.013930493 -0.015015197 -0.011511831 -330.13351 0 1433500 -330.13351 -330.13351 -0.0021648537 0.0095034975 0.001084172 -0.01708223 -330.13351 0 1433600 -330.13351 -330.13351 0.032126923 0.044875279 0.027178981 0.02432651 -330.13351 0 1433661 -330.13351 -330.13351 -0.0025210546 -0.0049128584 -0.0016737603 -0.00097654506 -330.13351 0 Loop time of 0.829408 on 1 procs for 758 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 = -330.127330129 -330.133507057 -330.133507057 Force two-norm initial, final = 1.25452 6.5666e-06 Force max component initial, final = 1.19592 6.09261e-06 Final line search alpha, max atom move = 1 6.09261e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68105 | 0.68105 | 0.68105 | 0.0 | 82.11 Neigh | 0.0318 | 0.0318 | 0.0318 | 0.0 | 3.83 Comm | 0.03046 | 0.03046 | 0.03046 | 0.0 | 3.67 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.08509 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433661 -330.17653 -330.17653 -196.10145 -45.380167 -3.3511091 -539.57307 -330.17653 0 1433700 -330.17866 -330.17866 -56.70431 -60.357412 -9.0721864 -100.68333 -330.17866 0 1433800 -330.17873 -330.17873 0.49027757 0.19293409 0.63865291 0.6392457 -330.17873 0 1433900 -330.17873 -330.17873 0.74740821 0.23005116 0.79356371 1.2186098 -330.17873 0 1434000 -330.17873 -330.17873 0.082398067 0.14536725 -0.093954566 0.19578152 -330.17873 0 1434100 -330.17873 -330.17873 -0.00055864158 0.0072279151 -0.053846162 0.044942323 -330.17873 0 1434200 -330.17873 -330.17873 0.029812938 0.051987393 0.024817547 0.012633873 -330.17873 0 1434300 -330.17873 -330.17873 0.0066210385 0.017631829 -0.0091889967 0.011420283 -330.17873 0 1434400 -330.17873 -330.17873 0.00027430474 0.0019274923 -5.9857799e-05 -0.0010447203 -330.17873 0 1434434 -330.17873 -330.17873 9.643426e-06 1.1818594e-05 9.9589431e-06 7.1527412e-06 -330.17873 0 Loop time of 1.00043 on 1 procs for 773 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176526016 -330.178733749 -330.178733749 Force two-norm initial, final = 0.697594 2.19221e-08 Force max component initial, final = 0.668973 1.46502e-08 Final line search alpha, max atom move = 1 1.46502e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83432 | 0.83432 | 0.83432 | 0.0 | 83.40 Neigh | 0.03574 | 0.03574 | 0.03574 | 0.0 | 3.57 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.22 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.09 Other | | 0.107 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434434 -330.11127 -330.11127 297.88512 -104.69223 116.56927 881.77831 -330.11127 0 1434500 -330.11638 -330.11638 4.2190598 2.7316326 9.234392 0.69115488 -330.11638 0 1434600 -330.11644 -330.11644 -1.2054968 0.60965982 -1.5129907 -2.7131596 -330.11644 0 1434700 -330.11644 -330.11644 -0.30789606 -0.6641703 -0.32315412 0.063636237 -330.11644 0 1434800 -330.11644 -330.11644 -0.75587454 1.3738638 -2.1103497 -1.5311378 -330.11644 0 1434900 -330.11644 -330.11644 0.01155979 0.076385871 -0.10158715 0.059880646 -330.11644 0 1435000 -330.11644 -330.11644 0.094014221 0.11824859 0.058668181 0.10512589 -330.11644 0 1435100 -330.11644 -330.11644 -0.023937625 -0.020009349 -0.027889939 -0.023913587 -330.11644 0 1435200 -330.11644 -330.11644 -0.020760613 -0.0033895413 -0.061777767 0.0028854683 -330.11644 0 1435300 -330.11644 -330.11644 9.1100611e-05 0.00054741583 0.00019664421 -0.00047075821 -330.11644 0 1435400 -330.11644 -330.11644 3.8225158e-07 -7.5185445e-06 -5.7028614e-06 1.4368161e-05 -330.11644 0 1435500 -330.11644 -330.11644 -1.7804082e-07 -1.9937398e-07 -1.4851664e-07 -1.8623184e-07 -330.11644 0 1435548 -330.11644 -330.11644 -1.1846551e-09 -1.9807182e-09 -8.7678365e-09 7.1945893e-09 -330.11644 0 Loop time of 0.914524 on 1 procs for 1114 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 = -330.111272406 -330.116436989 -330.116436989 Force two-norm initial, final = 1.1525 7.05327e-11 Force max component initial, final = 1.09307 1.53644e-11 Final line search alpha, max atom move = 1 1.53644e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74334 | 0.74334 | 0.74334 | 0.0 | 81.28 Neigh | 0.051439 | 0.051439 | 0.051439 | 0.0 | 5.62 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.81 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.12 Other | | 0.09277 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1435548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435548 -330.05368 -330.05368 280.3488 -84.665408 111.95688 813.75493 -330.05368 0 1435600 -330.05784 -330.05784 -23.327606 -49.012929 4.9334994 -25.903387 -330.05784 0 1435700 -330.05794 -330.05794 0.083388089 -5.9391771 5.7062003 0.48314111 -330.05794 0 1435800 -330.05794 -330.05794 0.79615267 0.74436101 0.66699228 0.97710473 -330.05794 0 1435900 -330.05794 -330.05794 -0.01610803 -0.018828583 -0.0028650001 -0.026630507 -330.05794 0 1436000 -330.05794 -330.05794 -0.0001449763 0.0014500073 -0.001171933 -0.00071300323 -330.05794 0 1436068 -330.05794 -330.05794 -5.6183629e-05 -3.3335103e-05 -4.8476287e-05 -8.6739498e-05 -330.05794 0 Loop time of 0.416305 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.053680918 -330.057936491 -330.057936491 Force two-norm initial, final = 1.06185 1.95108e-07 Force max component initial, final = 1.00897 1.07532e-07 Final line search alpha, max atom move = 1 1.07532e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34022 | 0.34022 | 0.34022 | 0.0 | 81.72 Neigh | 0.023843 | 0.023843 | 0.023843 | 0.0 | 5.73 Comm | 0.013292 | 0.013292 | 0.013292 | 0.0 | 3.19 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.03837 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1436068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436068 -330.00332 -330.00332 250.42717 -60.755516 100.35573 711.6813 -330.00332 0 1436100 -330.00639 -330.00639 -5.009622 -65.034686 51.986791 -1.9809707 -330.00639 0 1436200 -330.00653 -330.00653 -0.82484987 3.4379367 -3.7478639 -2.1646224 -330.00653 0 1436300 -330.00654 -330.00654 -0.46480041 -0.54193773 -1.1807543 0.32829078 -330.00654 0 1436400 -330.00654 -330.00654 -0.26544825 -0.82761469 0.24662773 -0.21535778 -330.00654 0 1436500 -330.00654 -330.00654 -0.0011841025 0.00060717367 -0.00036464865 -0.0037948326 -330.00654 0 1436542 -330.00654 -330.00654 0.00060199574 0.0097141425 -0.00010978107 -0.0077983742 -330.00654 0 Loop time of 0.466077 on 1 procs for 474 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 = -330.003321801 -330.006535746 -330.006535746 Force two-norm initial, final = 0.926893 1.57099e-05 Force max component initial, final = 0.882583 1.20508e-05 Final line search alpha, max atom move = 1 1.20508e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38403 | 0.38403 | 0.38403 | 0.0 | 82.40 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 5.15 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 2.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.0457 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436542 -329.96207 -329.96207 206.04055 -44.875902 80.584499 582.41307 -329.96207 0 1436600 -329.96416 -329.96416 -0.16261508 -13.781921 9.1200539 4.1740214 -329.96416 0 1436700 -329.96419 -329.96419 -0.24886214 -0.42392498 -0.16153975 -0.16112169 -329.96419 0 1436800 -329.96419 -329.96419 -1.0224777 0.033116645 -0.70977513 -2.3907746 -329.96419 0 1436900 -329.96419 -329.96419 -0.019124546 -0.074005628 0.14238743 -0.12575544 -329.96419 0 1437000 -329.96419 -329.96419 -0.0010606344 0.021741418 -0.024331768 -0.00059155272 -329.96419 0 1437100 -329.96419 -329.96419 -8.4892064e-05 -0.011032272 0.0069412996 0.003836296 -329.96419 0 1437200 -329.96419 -329.96419 0.00076050236 -0.00014287454 0.0017803394 0.00064404222 -329.96419 0 1437300 -329.96419 -329.96419 1.5979837e-06 2.6798635e-06 1.6682928e-06 4.4579492e-07 -329.96419 0 1437361 -329.96419 -329.96419 3.7622489e-08 4.4984085e-08 9.9227816e-09 5.7960602e-08 -329.96419 0 Loop time of 0.687916 on 1 procs for 819 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 = -329.962066613 -329.9641912 -329.9641912 Force two-norm initial, final = 0.757311 1.90511e-10 Force max component initial, final = 0.722417 7.18884e-11 Final line search alpha, max atom move = 1 7.18884e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56826 | 0.56826 | 0.56826 | 0.0 | 82.61 Neigh | 0.02269 | 0.02269 | 0.02269 | 0.0 | 3.30 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 2.77 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.11 Other | | 0.077 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437361 -329.93069 -329.93069 158.3373 -24.345976 59.924793 439.43309 -329.93069 0 1437400 -329.93184 -329.93184 -3.8012803 -21.318285 2.8582311 7.0562128 -329.93184 0 1437500 -329.93188 -329.93188 0.27862871 0.13850122 -0.019150931 0.71653585 -329.93188 0 1437600 -329.93188 -329.93188 0.036190758 0.01697935 0.1488311 -0.05723818 -329.93188 0 1437686 -329.93188 -329.93188 -0.00098933392 0.0013362783 -0.0070004955 0.0026962154 -329.93188 0 Loop time of 0.250213 on 1 procs for 325 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.930693989 -329.93187957 -329.93187957 Force two-norm initial, final = 0.569901 1.01853e-05 Force max component initial, final = 0.545159 8.68587e-06 Final line search alpha, max atom move = 1 8.68587e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20342 | 0.20342 | 0.20342 | 0.0 | 81.30 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 6.64 Comm | 0.0079365 | 0.0079365 | 0.0079365 | 0.0 | 3.17 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.11 Other | | 0.02186 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1437686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437686 -329.90992 -329.90992 109.07447 -0.13449968 38.264969 289.09293 -329.90992 0 1437700 -329.91037 -329.91037 27.328026 42.472202 7.6323106 31.879567 -329.91037 0 1437800 -329.91043 -329.91043 -1.5392531 -0.79364401 -1.9090975 -1.9150178 -329.91043 0 1437900 -329.91043 -329.91043 -1.356084 -2.3862812 -1.7783668 0.096395845 -329.91043 0 1438000 -329.91043 -329.91043 -0.29752219 -0.58573783 -0.043076179 -0.26375256 -329.91043 0 1438100 -329.91043 -329.91043 -0.12618991 -0.062228699 -0.21901424 -0.097326773 -329.91043 0 1438200 -329.91043 -329.91043 -0.084031032 -0.1184434 -0.17533253 0.041682839 -329.91043 0 1438300 -329.91043 -329.91043 0.003054671 0.0066083887 -0.0028048164 0.0053604408 -329.91043 0 1438400 -329.91043 -329.91043 -0.0002161905 -0.0044068464 -0.0044197523 0.0081780271 -329.91043 0 1438500 -329.91043 -329.91043 3.1234565e-08 -5.5856167e-06 8.3147193e-06 -2.6353989e-06 -329.91043 0 1438600 -329.91043 -329.91043 7.2135849e-09 3.7321336e-08 -1.8061308e-08 2.3807269e-09 -329.91043 0 1438636 -329.91043 -329.91043 8.0918266e-09 5.5534925e-09 1.2516258e-08 6.2057294e-09 -329.91043 0 Loop time of 0.774976 on 1 procs for 950 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 = -329.909920192 -329.910432572 -329.910432572 Force two-norm initial, final = 0.373698 2.04745e-11 Force max component initial, final = 0.358693 1.55311e-11 Final line search alpha, max atom move = 1 1.55311e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67126 | 0.67126 | 0.67126 | 0.0 | 86.62 Neigh | 0.0098777 | 0.0098777 | 0.0098777 | 0.0 | 1.27 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.91 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.12 Other | | 0.07018 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438636 -329.90054 -329.90054 52.378221 8.0652169 16.863441 132.20601 -329.90054 0 1438700 -329.90065 -329.90065 -4.3042101 -0.92683986 -15.544145 3.558355 -329.90065 0 1438800 -329.90065 -329.90065 -0.36667872 0.090132632 -0.57155835 -0.61861044 -329.90065 0 1438900 -329.90065 -329.90065 -0.16162057 -0.18092423 -0.24882563 -0.055111855 -329.90065 0 1439000 -329.90065 -329.90065 -0.006883118 -0.061753309 0.015028527 0.026075428 -329.90065 0 1439100 -329.90065 -329.90065 -0.0086092209 -0.018136041 -0.097788394 0.090096773 -329.90065 0 1439200 -329.90065 -329.90065 0.018618748 0.0095842373 0.023021797 0.023250211 -329.90065 0 1439300 -329.90065 -329.90065 -0.0026625794 -0.011809138 0.0018215878 0.0019998118 -329.90065 0 1439400 -329.90065 -329.90065 -5.8130541e-05 -0.00046238465 0.00072360172 -0.0004356087 -329.90065 0 1439466 -329.90065 -329.90065 -2.2336916e-06 -2.224604e-06 -1.4431414e-06 -3.0333295e-06 -329.90065 0 Loop time of 0.647279 on 1 procs for 830 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900543715 -329.900653628 -329.900653628 Force two-norm initial, final = 0.170898 9.68879e-09 Force max component initial, final = 0.16405 3.76393e-09 Final line search alpha, max atom move = 1 3.76393e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55194 | 0.55194 | 0.55194 | 0.0 | 85.27 Neigh | 0.012897 | 0.012897 | 0.012897 | 0.0 | 1.99 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 3.03 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.12 Other | | 0.06191 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439466 -329.90288 -329.90288 -11.930138 -2.8337235 -3.5772337 -29.379458 -329.90288 0 1439500 -329.90291 -329.90291 0.96570816 -0.89342205 2.1356674 1.6548791 -329.90291 0 1439600 -329.90291 -329.90291 0.71428339 0.92975049 1.5617507 -0.34865104 -329.90291 0 1439700 -329.90291 -329.90291 0.56433791 0.98828125 -0.28976839 0.99450087 -329.90291 0 1439800 -329.90291 -329.90291 0.41068771 -0.14273963 0.61633728 0.75846546 -329.90291 0 1439900 -329.90291 -329.90291 -0.2390593 -0.25887778 -0.2002316 -0.25806853 -329.90291 0 1440000 -329.90291 -329.90291 -0.024840234 0.043425882 -1.0464155e-05 -0.11793612 -329.90291 0 1440100 -329.90291 -329.90291 0.0083356912 -0.023679355 -0.010247702 0.05893413 -329.90291 0 1440200 -329.90291 -329.90291 -0.0024049932 -0.0034679541 -0.0040776745 0.00033064883 -329.90291 0 1440300 -329.90291 -329.90291 -0.00014997846 -9.0770075e-05 -0.00021532937 -0.00014383594 -329.90291 0 1440374 -329.90291 -329.90291 -9.1987705e-08 -4.3155446e-08 -7.9171081e-08 -1.5363659e-07 -329.90291 0 Loop time of 0.69017 on 1 procs for 908 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 = -329.902883254 -329.902908066 -329.902908066 Force two-norm initial, final = 0.0427764 3.33162e-10 Force max component initial, final = 0.0364578 1.90651e-10 Final line search alpha, max atom move = 1 1.90651e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59762 | 0.59762 | 0.59762 | 0.0 | 86.59 Neigh | 0.004483 | 0.004483 | 0.004483 | 0.0 | 0.65 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 2.99 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.13 Other | | 0.06636 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1440374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440374 -329.91667 -329.91667 -71.899851 -5.3479315 -24.129736 -186.22189 -329.91667 0 1440400 -329.91693 -329.91693 -10.320048 -5.1809181 -10.175631 -15.603596 -329.91693 0 1440500 -329.91694 -329.91694 0.12222022 0.50946972 -0.20946184 0.066652772 -329.91694 0 1440600 -329.91694 -329.91694 0.27310142 0.0020277685 0.54759859 0.26967791 -329.91694 0 1440700 -329.91694 -329.91694 0.027792652 0.0074007107 0.015828797 0.060148449 -329.91694 0 1440800 -329.91694 -329.91694 -5.5324098e-05 -0.00063678548 -0.00052764815 0.00099846133 -329.91694 0 1440900 -329.91694 -329.91694 5.396744e-06 1.4417743e-05 1.1145935e-05 -9.3734461e-06 -329.91694 0 1441000 -329.91694 -329.91694 1.6480005e-07 2.8373321e-07 7.0263052e-08 1.4040389e-07 -329.91694 0 1441001 -329.91694 -329.91694 -4.0880365e-08 5.027594e-08 -9.7589467e-08 -7.5327567e-08 -329.91694 0 Loop time of 0.471174 on 1 procs for 627 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 = -329.916667826 -329.916939441 -329.916939441 Force two-norm initial, final = 0.24311 1.79982e-10 Force max component initial, final = 0.231085 1.21092e-10 Final line search alpha, max atom move = 1 1.21092e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39908 | 0.39908 | 0.39908 | 0.0 | 84.70 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 2.80 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 3.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.12 Other | | 0.04375 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441001 -329.94122 -329.94122 -123.16298 11.189487 -45.492047 -335.18637 -329.94122 0 1441100 -329.94202 -329.94202 2.6942229 2.4262249 -2.6202252 8.2766688 -329.94202 0 1441200 -329.94202 -329.94202 0.78161798 2.148082 -0.12821128 0.3249832 -329.94202 0 1441300 -329.94202 -329.94202 0.77836128 2.088159 0.0033406899 0.24358418 -329.94202 0 1441400 -329.94202 -329.94202 -0.014929067 -0.47731086 0.24301737 0.18950629 -329.94202 0 1441500 -329.94202 -329.94202 0.00072525915 0.020145351 0.011413021 -0.029382594 -329.94202 0 1441581 -329.94202 -329.94202 -0.0041537399 -0.0017812316 -0.0075184766 -0.0031615115 -329.94202 0 Loop time of 0.510311 on 1 procs for 580 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 = -329.941217696 -329.942020875 -329.942020875 Force two-norm initial, final = 0.435992 1.04518e-05 Force max component initial, final = 0.415911 9.32821e-06 Final line search alpha, max atom move = 1 9.32821e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43015 | 0.43015 | 0.43015 | 0.0 | 84.29 Neigh | 0.025121 | 0.025121 | 0.025121 | 0.0 | 4.92 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 2.73 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.10 Other | | 0.04048 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1441581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441581 -329.9758 -329.9758 -174.1565 26.067979 -68.295448 -480.24202 -329.9758 0 1441600 -329.97729 -329.97729 18.854293 32.961571 7.3930776 16.208231 -329.97729 0 1441700 -329.9774 -329.9774 -0.15680989 -3.108437 1.784942 0.85306535 -329.9774 0 1441800 -329.97741 -329.97741 -0.37972333 -0.61187055 -0.016538602 -0.51076083 -329.97741 0 1441900 -329.97741 -329.97741 -0.37902288 -0.65042402 -0.24249895 -0.24414567 -329.97741 0 1442000 -329.97741 -329.97741 -0.089476321 -0.089197457 -0.17181522 -0.0074162866 -329.97741 0 1442100 -329.97741 -329.97741 -0.13710054 -0.23272682 -0.099457635 -0.079117165 -329.97741 0 1442200 -329.97741 -329.97741 -0.055402135 0.079682375 -0.13144659 -0.11444219 -329.97741 0 1442270 -329.97741 -329.97741 -0.0053140064 0.009484711 0.013491613 -0.038918343 -329.97741 0 Loop time of 0.512278 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 = -329.975804391 -329.977407099 -329.977407099 Force two-norm initial, final = 0.624438 6.5375e-05 Force max component initial, final = 0.595838 4.8289e-05 Final line search alpha, max atom move = 1 4.8289e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42786 | 0.42786 | 0.42786 | 0.0 | 83.52 Neigh | 0.022403 | 0.022403 | 0.022403 | 0.0 | 4.37 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 3.07 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.12 Other | | 0.04554 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1442270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442270 -330.01993 -330.01993 -220.83206 35.443038 -86.383589 -611.55562 -330.01993 0 1442300 -330.02244 -330.02244 -6.7230074 -1.8614741 -19.857911 1.550363 -330.02244 0 1442400 -330.02257 -330.02257 -0.86287201 -1.5736508 -0.92323895 -0.091726294 -330.02257 0 1442500 -330.02257 -330.02257 -1.0610422 -1.7676817 -0.36237002 -1.053075 -330.02257 0 1442600 -330.02257 -330.02257 -0.20714039 -0.1435091 -0.11903344 -0.35887862 -330.02257 0 1442700 -330.02257 -330.02257 0.10599204 0.23516108 0.031441353 0.05137368 -330.02257 0 1442770 -330.02257 -330.02257 0.010571944 0.00027934874 0.029390241 0.0020462431 -330.02257 0 Loop time of 0.643549 on 1 procs for 500 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 = -330.019925296 -330.022573743 -330.022573743 Force two-norm initial, final = 0.79439 4.95129e-05 Force max component initial, final = 0.758648 3.64526e-05 Final line search alpha, max atom move = 1 3.64526e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5439 | 0.5439 | 0.5439 | 0.0 | 84.52 Neigh | 0.033829 | 0.033829 | 0.033829 | 0.0 | 5.26 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 4.05 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.03911 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442770 -330.07279 -330.07279 -256.38477 51.287197 -97.664477 -722.77704 -330.07279 0 1442800 -330.07635 -330.07635 32.512005 0.47293728 89.766939 7.2961375 -330.07635 0 1442900 -330.07654 -330.07654 -4.940227 -29.552393 4.5844437 10.147269 -330.07654 0 1443000 -330.07656 -330.07656 0.77074254 -0.12676506 1.8172316 0.6217611 -330.07656 0 1443100 -330.07656 -330.07656 0.56024335 -0.19005948 1.3670463 0.50374326 -330.07656 0 1443200 -330.07656 -330.07656 0.014425547 -0.0097976424 -0.0028108602 0.055885143 -330.07656 0 1443300 -330.07656 -330.07656 0.0063148389 0.010680069 0.010852302 -0.0025878537 -330.07656 0 1443400 -330.07656 -330.07656 0.00048245186 0.00047194018 0.00016189841 0.00081351698 -330.07656 0 1443500 -330.07656 -330.07656 5.6193648e-05 7.1353683e-05 3.9822494e-05 5.7404767e-05 -330.07656 0 1443600 -330.07656 -330.07656 -4.1160505e-08 -4.5612926e-08 -4.2476604e-08 -3.5391985e-08 -330.07656 0 1443639 -330.07656 -330.07656 -1.5868305e-09 5.1323294e-09 -6.0126891e-09 -3.8801318e-09 -330.07656 0 Loop time of 0.742113 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.072791314 -330.076558386 -330.076558386 Force two-norm initial, final = 0.938279 1.20559e-11 Force max component initial, final = 0.896443 7.45589e-12 Final line search alpha, max atom move = 1 7.45589e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60453 | 0.60453 | 0.60453 | 0.0 | 81.46 Neigh | 0.044089 | 0.044089 | 0.044089 | 0.0 | 5.94 Comm | 0.023398 | 0.023398 | 0.023398 | 0.0 | 3.15 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.11 Other | | 0.06907 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443639 -330.13234 -330.13234 -280.03197 69.353384 -106.70309 -802.7462 -330.13234 0 1443700 -330.13697 -330.13697 12.760961 -16.880292 19.074816 36.08836 -330.13697 0 1443800 -330.13706 -330.13706 0.078093636 -0.89180554 1.3951655 -0.26907905 -330.13706 0 1443900 -330.13706 -330.13706 0.45115532 1.2534942 0.034607349 0.065364404 -330.13706 0 1444000 -330.13706 -330.13706 -0.084815812 0.49734664 -0.94930691 0.19751283 -330.13706 0 1444100 -330.13706 -330.13706 0.055361618 -0.049575293 0.014488945 0.2011712 -330.13706 0 1444200 -330.13706 -330.13706 0.049672876 0.021636052 0.063119392 0.064263183 -330.13706 0 1444300 -330.13706 -330.13706 0.11123334 0.12067031 0.090130856 0.12289886 -330.13706 0 1444400 -330.13706 -330.13706 0.0027218683 0.0030504482 0.010795169 -0.0056800123 -330.13706 0 1444497 -330.13706 -330.13706 9.0387777e-05 -0.00031160098 0.00010288252 0.00047988178 -330.13706 0 Loop time of 0.969766 on 1 procs for 858 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 = -330.132341668 -330.137059416 -330.137059416 Force two-norm initial, final = 1.04265 1.91104e-06 Force max component initial, final = 0.995405 5.95157e-07 Final line search alpha, max atom move = 1 5.95157e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82484 | 0.82484 | 0.82484 | 0.0 | 85.06 Neigh | 0.026489 | 0.026489 | 0.026489 | 0.0 | 2.73 Comm | 0.037011 | 0.037011 | 0.037011 | 0.0 | 3.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.08043 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1444497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444497 -330.19493 -330.19493 -282.28992 86.664108 -105.05846 -828.47542 -330.19493 0 1444500 -330.19554 -330.19554 245.82194 2.5935561 174.8227 560.04955 -330.19554 0 1444600 -330.20022 -330.20022 3.0806895 2.7781483 2.8412715 3.6226487 -330.20022 0 1444700 -330.20026 -330.20026 0.76109311 0.018161818 1.2559432 1.0091743 -330.20026 0 1444800 -330.20026 -330.20026 0.82862251 2.2142812 -0.12799873 0.39958504 -330.20026 0 1444900 -330.20026 -330.20026 -0.0067168795 0.023020137 -0.05910507 0.015934294 -330.20026 0 1445000 -330.20026 -330.20026 -0.00050187704 -0.00056339983 -0.00046824733 -0.00047398395 -330.20026 0 1445100 -330.20026 -330.20026 -2.7434272e-05 -1.9465904e-05 -3.6457086e-05 -2.6379826e-05 -330.20026 0 1445200 -330.20026 -330.20026 8.1598447e-08 1.333894e-07 1.2343363e-07 -1.2027693e-08 -330.20026 0 1445300 -330.20026 -330.20026 -2.5294979e-09 1.4067689e-08 -2.4494355e-09 -1.9206747e-08 -330.20026 0 1445309 -330.20026 -330.20026 1.6610421e-08 5.0109092e-08 -7.3498936e-10 4.5716044e-10 -330.20026 0 Loop time of 0.688561 on 1 procs for 812 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 = -330.194930195 -330.200260743 -330.200260743 Force two-norm initial, final = 1.07796 6.22137e-11 Force max component initial, final = 1.02707 6.20905e-11 Final line search alpha, max atom move = 1 6.20905e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54276 | 0.54276 | 0.54276 | 0.0 | 78.83 Neigh | 0.054477 | 0.054477 | 0.054477 | 0.0 | 7.91 Comm | 0.026519 | 0.026519 | 0.026519 | 0.0 | 3.85 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.11 Other | | 0.06387 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445309 -330.2554 -330.2554 -272.84506 85.855287 -102.86781 -801.52264 -330.2554 0 1445400 -330.26062 -330.26062 -23.314521 -24.451744 -51.613889 6.1220685 -330.26062 0 1445500 -330.26065 -330.26065 0.95484656 2.6329752 -0.15353052 0.38509502 -330.26065 0 1445600 -330.26065 -330.26065 -0.074139603 -0.067036675 -0.032793145 -0.12258899 -330.26065 0 1445655 -330.26065 -330.26065 0.027983608 0.037702819 0.049575902 -0.003327897 -330.26065 0 Loop time of 0.49518 on 1 procs for 346 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 = -330.255402273 -330.260654756 -330.260654756 Force two-norm initial, final = 1.04463 0.000104772 Force max component initial, final = 0.993421 6.14353e-05 Final line search alpha, max atom move = 1 6.14353e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42054 | 0.42054 | 0.42054 | 0.0 | 84.93 Neigh | 0.030977 | 0.030977 | 0.030977 | 0.0 | 6.26 Comm | 0.009805 | 0.009805 | 0.009805 | 0.0 | 1.98 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.07 Other | | 0.03346 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1445655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445655 -330.30699 -330.30699 -234.96716 77.37539 -89.591215 -692.68566 -330.30699 0 1445700 -330.31115 -330.31115 29.726502 32.438999 12.405791 44.334717 -330.31115 0 1445800 -330.31132 -330.31132 -0.62149239 -2.8235387 -1.3598023 2.3188638 -330.31132 0 1445900 -330.31132 -330.31132 -0.5444596 -0.45686502 -0.65959167 -0.51692209 -330.31132 0 1446000 -330.31132 -330.31132 0.32620842 0.50685397 0.24738494 0.22438635 -330.31132 0 1446100 -330.31132 -330.31132 -0.0061879422 -0.015423806 0.0031960248 -0.0063360456 -330.31132 0 1446200 -330.31132 -330.31132 -4.99342e-05 0.00017707142 8.1039895e-05 -0.00040791391 -330.31132 0 1446300 -330.31132 -330.31132 7.501995e-05 5.1371121e-05 9.0460773e-05 8.3227956e-05 -330.31132 0 1446400 -330.31132 -330.31132 -1.3296094e-06 -9.3865217e-08 -2.2822347e-06 -1.6127284e-06 -330.31132 0 1446465 -330.31132 -330.31132 1.2018612e-08 3.6241606e-08 -2.2280464e-08 2.2094695e-08 -330.31132 0 Loop time of 0.935224 on 1 procs for 810 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 = -330.306994807 -330.311323294 -330.311323294 Force two-norm initial, final = 0.904845 6.11194e-11 Force max component initial, final = 0.858339 4.48871e-11 Final line search alpha, max atom move = 1 4.48871e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80876 | 0.80876 | 0.80876 | 0.0 | 86.48 Neigh | 0.047861 | 0.047861 | 0.047861 | 0.0 | 5.12 Comm | 0.019947 | 0.019947 | 0.019947 | 0.0 | 2.13 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.08 Other | | 0.05773 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446465 -330.34197 -330.34197 -168.49645 60.014966 -69.344218 -496.16008 -330.34197 0 1446500 -330.34435 -330.34435 54.213614 66.702989 77.30805 18.629802 -330.34435 0 1446600 -330.34449 -330.34449 1.3289474 3.0634749 0.23032261 0.69304454 -330.34449 0 1446700 -330.34449 -330.34449 -0.20241234 0.013094104 0.34639692 -0.96672805 -330.34449 0 1446800 -330.34449 -330.34449 0.025294055 0.026707591 -0.044887401 0.094061976 -330.34449 0 1446900 -330.34449 -330.34449 0.019187508 0.016709129 0.0093406841 0.03151271 -330.34449 0 1447000 -330.34449 -330.34449 8.6065801e-05 0.00019031687 -0.00014271781 0.00021059834 -330.34449 0 1447100 -330.34449 -330.34449 9.8245686e-06 5.6404484e-06 1.7141596e-05 6.6916613e-06 -330.34449 0 1447200 -330.34449 -330.34449 -1.2565605e-07 -5.8941376e-08 -2.2736759e-07 -9.0659182e-08 -330.34449 0 1447300 -330.34449 -330.34449 -5.6950143e-10 1.6051672e-08 -1.966207e-08 1.9018942e-09 -330.34449 0 1447400 -330.34449 -330.34449 4.0657262e-09 4.7447114e-09 3.7267265e-09 3.7257406e-09 -330.34449 0 1447415 -330.34449 -330.34449 1.4521265e-08 2.4665767e-08 1.8306891e-08 5.911378e-10 -330.34449 0 Loop time of 0.942885 on 1 procs for 950 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 = -330.341968743 -330.344493631 -330.344493631 Force two-norm initial, final = 0.650949 3.82456e-11 Force max component initial, final = 0.614694 3.05468e-11 Final line search alpha, max atom move = 1 3.05468e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76918 | 0.76918 | 0.76918 | 0.0 | 81.58 Neigh | 0.04455 | 0.04455 | 0.04455 | 0.0 | 4.72 Comm | 0.028037 | 0.028037 | 0.028037 | 0.0 | 2.97 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.09 Other | | 0.1001 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447415 -330.35342 -330.35342 -50.232644 52.712196 -35.897339 -167.51279 -330.35342 0 1447500 -330.35391 -330.35391 -0.76595241 -2.518782 0.3666096 -0.14568486 -330.35391 0 1447600 -330.35392 -330.35392 0.39203865 0.030096642 0.11496566 1.0310536 -330.35392 0 1447700 -330.35392 -330.35392 -0.30882983 -0.21379837 -0.31480843 -0.39788269 -330.35392 0 1447800 -330.35392 -330.35392 0.0001341768 0.00030855372 0.0027874758 -0.0026934991 -330.35392 0 1447900 -330.35392 -330.35392 -0.00035351583 -0.00050070963 -0.00033293497 -0.00022690289 -330.35392 0 1448000 -330.35392 -330.35392 6.1704738e-05 8.6757796e-05 -5.0140984e-05 0.0001484974 -330.35392 0 1448100 -330.35392 -330.35392 2.3652901e-06 1.8574295e-06 5.5963215e-06 -3.5788077e-07 -330.35392 0 1448133 -330.35392 -330.35392 -8.0266224e-09 -2.0579999e-07 -8.2837621e-09 1.9000388e-07 -330.35392 0 Loop time of 0.683442 on 1 procs for 718 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353422526 -330.353917096 -330.353917096 Force two-norm initial, final = 0.234968 1.19854e-09 Force max component initial, final = 0.207502 3.28595e-10 Final line search alpha, max atom move = 1 3.28595e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57698 | 0.57698 | 0.57698 | 0.0 | 84.42 Neigh | 0.016973 | 0.016973 | 0.016973 | 0.0 | 2.48 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 3.19 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.06683 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1448133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448133 -330.33648 -330.33648 153.95201 83.622406 9.8467658 368.38686 -330.33648 0 1448200 -330.33772 -330.33772 -1.2602229 -3.3571179 -3.7711134 3.3475626 -330.33772 0 1448300 -330.33774 -330.33774 1.3922356 0.3066088 3.6326448 0.23745328 -330.33774 0 1448400 -330.33774 -330.33774 0.12365795 0.094218109 0.18274716 0.09400857 -330.33774 0 1448500 -330.33774 -330.33774 0.034769907 0.060543501 0.03330275 0.010463469 -330.33774 0 1448600 -330.33774 -330.33774 0.011883797 0.01300571 0.005368901 0.017276779 -330.33774 0 1448700 -330.33774 -330.33774 -4.1277854e-06 9.9044137e-06 2.4321634e-06 -2.4719933e-05 -330.33774 0 1448787 -330.33774 -330.33774 -1.1924004e-06 4.3283839e-08 -6.397861e-06 2.7773759e-06 -330.33774 0 Loop time of 0.79502 on 1 procs for 654 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336480266 -330.337737398 -330.337737398 Force two-norm initial, final = 0.488553 8.85721e-09 Force max component initial, final = 0.456306 7.92608e-09 Final line search alpha, max atom move = 1 7.92608e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68139 | 0.68139 | 0.68139 | 0.0 | 85.71 Neigh | 0.015381 | 0.015381 | 0.015381 | 0.0 | 1.93 Comm | 0.032873 | 0.032873 | 0.032873 | 0.0 | 4.13 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.08 Other | | 0.06462 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1448787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448787 -330.29363 -330.29363 291.98999 63.856359 41.176027 770.93758 -330.29363 0 1448800 -330.29752 -330.29752 -201.40029 -215.03545 -225.89334 -163.27208 -330.29752 0 1448900 -330.29801 -330.29801 -7.8975264 0.95969171 -16.518631 -8.1336399 -330.29801 0 1449000 -330.29802 -330.29802 -1.9246816 -1.0500597 -4.0148429 -0.70914216 -330.29802 0 1449100 -330.29802 -330.29802 -0.0042207555 0.44013738 -0.17390957 -0.27889008 -330.29802 0 1449200 -330.29802 -330.29802 0.0036180617 -0.00092499061 0.001614277 0.010164899 -330.29802 0 1449300 -330.29802 -330.29802 0.0013360087 0.00066578101 0.004319397 -0.00097715202 -330.29802 0 1449400 -330.29802 -330.29802 0.00015759723 9.2873768e-05 0.00024067324 0.00013924468 -330.29802 0 1449500 -330.29802 -330.29802 1.7495119e-07 7.4804149e-06 8.2781913e-06 -1.5233753e-05 -330.29802 0 1449587 -330.29802 -330.29802 -1.7538937e-08 -4.081757e-08 -6.4466335e-09 -5.3526082e-09 -330.29802 0 Loop time of 0.701322 on 1 procs for 800 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 = -330.293625997 -330.298024032 -330.298024032 Force two-norm initial, final = 0.998087 5.30421e-11 Force max component initial, final = 0.955047 5.05839e-11 Final line search alpha, max atom move = 1 5.05839e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54723 | 0.54723 | 0.54723 | 0.0 | 78.03 Neigh | 0.057129 | 0.057129 | 0.057129 | 0.0 | 8.15 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 2.60 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.0779 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449587 -330.23421 -330.23421 342.27947 3.8488032 55.195923 967.7937 -330.23421 0 1449600 -330.23999 -330.23999 21.599261 39.026853 35.891748 -10.120818 -330.23999 0 1449700 -330.24077 -330.24077 -5.1075874 1.4564524 2.0493803 -18.828595 -330.24077 0 1449800 -330.24077 -330.24077 0.46018503 0.55519628 -0.31075188 1.1361107 -330.24077 0 1449900 -330.24077 -330.24077 1.7420684 2.995853 2.5229978 -0.29264569 -330.24077 0 1450000 -330.24077 -330.24077 -0.34864904 -0.29389634 -0.70643252 -0.045618262 -330.24077 0 1450100 -330.24077 -330.24077 -0.073253252 -0.13761096 0.041158101 -0.12330689 -330.24077 0 1450200 -330.24077 -330.24077 -0.020692514 0.0027180226 -0.058944224 -0.0058513401 -330.24077 0 1450300 -330.24077 -330.24077 -0.00021868492 -0.0019916689 0.0010356796 0.00029993456 -330.24077 0 1450400 -330.24077 -330.24077 -0.00015620202 7.1284388e-05 -5.1001419e-05 -0.00048888902 -330.24077 0 1450500 -330.24077 -330.24077 -3.8577783e-07 -7.2963038e-06 5.241373e-06 8.9759732e-07 -330.24077 0 1450527 -330.24077 -330.24077 7.7479664e-08 3.8027603e-08 3.9454059e-08 1.5495733e-07 -330.24077 0 Loop time of 0.940283 on 1 procs for 940 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 = -330.234211308 -330.240768858 -330.240768858 Force two-norm initial, final = 1.2493 4.76302e-10 Force max component initial, final = 1.19916 1.91958e-10 Final line search alpha, max atom move = 1 1.91958e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78475 | 0.78475 | 0.78475 | 0.0 | 83.46 Neigh | 0.024845 | 0.024845 | 0.024845 | 0.0 | 2.64 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 4.04 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.09 Other | | 0.09167 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1450527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450527 -330.16578 -330.16578 355.83718 -47.817901 64.30184 1051.0276 -330.16578 0 1450600 -330.17312 -330.17312 -6.7390692 -6.5791731 -3.7026909 -9.9353438 -330.17312 0 1450700 -330.17318 -330.17318 -3.3631521 -5.5345081 -0.14605221 -4.4088959 -330.17318 0 1450800 -330.17318 -330.17318 -1.2116296 -0.36654421 -0.6872662 -2.5810784 -330.17318 0 1450900 -330.17318 -330.17318 -0.64075026 0.28087032 -2.2411602 0.03803909 -330.17318 0 1451000 -330.17318 -330.17318 -0.28888465 0.10727331 -0.74046413 -0.23346313 -330.17318 0 1451100 -330.17318 -330.17318 -0.17850295 -0.2174428 0.07369942 -0.39176547 -330.17318 0 1451200 -330.17318 -330.17318 -0.10208863 -0.20151138 -0.15086602 0.046111501 -330.17318 0 1451300 -330.17318 -330.17318 -0.016942231 -0.046553227 0.0042002035 -0.0084736678 -330.17318 0 1451400 -330.17318 -330.17318 -0.018785606 -0.0061907823 -0.036176797 -0.013989237 -330.17318 0 1451500 -330.17318 -330.17318 -0.0095520379 -0.013600529 0.0065357108 -0.021591296 -330.17318 0 1451600 -330.17318 -330.17318 -0.0085911199 -0.0077245107 -0.0093787841 -0.0086700648 -330.17318 0 1451700 -330.17318 -330.17318 -5.6282049e-05 -5.4528195e-05 -4.4094263e-05 -7.022369e-05 -330.17318 0 1451800 -330.17318 -330.17318 -1.4397752e-07 -8.3265909e-08 -5.8316956e-07 2.345029e-07 -330.17318 0 1451876 -330.17318 -330.17318 -2.3213264e-08 -3.0787713e-08 -1.7925498e-08 -2.0926581e-08 -330.17318 0 Loop time of 1.74515 on 1 procs for 1349 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 = -330.165780583 -330.173180755 -330.173180755 Force two-norm initial, final = 1.35792 5.34823e-11 Force max component initial, final = 1.3026 3.81763e-11 Final line search alpha, max atom move = 1 3.81763e-11 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 81.50 Neigh | 0.045275 | 0.045275 | 0.045275 | 0.0 | 2.59 Comm | 0.065633 | 0.065633 | 0.065633 | 0.0 | 3.76 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.08 Other | | 0.2102 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451876 -330.09453 -330.09453 348.72723 -78.528858 69.128777 1055.5818 -330.09453 0 1451900 -330.10147 -330.10147 9.2010016 -4.1395709 25.276793 6.4657827 -330.10147 0 1452000 -330.10182 -330.10182 -9.4749794 -8.9133282 -5.514532 -13.997078 -330.10182 0 1452100 -330.10182 -330.10182 0.98048579 2.4762873 0.89297438 -0.42780432 -330.10182 0 1452200 -330.10182 -330.10182 0.010962432 0.0084471952 0.024979713 -0.00053961121 -330.10182 0 1452300 -330.10182 -330.10182 4.0838061e-05 0.0011456052 -0.00033255262 -0.00069053836 -330.10182 0 1452350 -330.10182 -330.10182 -0.0026077743 -0.0024859011 -0.0037858762 -0.0015515456 -330.10182 0 Loop time of 0.813822 on 1 procs for 474 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.094532883 -330.101821811 -330.101821811 Force two-norm initial, final = 1.36554 6.14053e-06 Force max component initial, final = 1.30855 4.69416e-06 Final line search alpha, max atom move = 1 4.69416e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64405 | 0.64405 | 0.64405 | 0.0 | 79.14 Neigh | 0.089932 | 0.089932 | 0.089932 | 0.0 | 11.05 Comm | 0.013434 | 0.013434 | 0.013434 | 0.0 | 1.65 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.0658 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 79 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 : 1452350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452350 -330.02552 -330.02552 338.43253 -79.716348 76.347449 1018.6665 -330.02552 0 1452400 -330.03192 -330.03192 -0.62298976 -0.52697071 1.3485746 -2.6905732 -330.03192 0 1452500 -330.03205 -330.03205 -2.865567 1.8734561 0.64756479 -11.117722 -330.03205 0 1452600 -330.03206 -330.03206 0.91511706 1.2321142 0.50717188 1.0060651 -330.03206 0 1452700 -330.03206 -330.03206 0.0066534908 0.016565142 -0.013430138 0.016825468 -330.03206 0 1452800 -330.03206 -330.03206 0.0087357887 0.0085939339 0.0092604917 0.0083529404 -330.03206 0 1452900 -330.03206 -330.03206 4.9750505e-05 7.389599e-05 9.3451769e-05 -1.8096245e-05 -330.03206 0 1453000 -330.03206 -330.03206 1.0003065e-06 1.1951931e-06 2.5905366e-06 -7.8481034e-07 -330.03206 0 1453100 -330.03206 -330.03206 1.4114864e-08 1.3819092e-08 -4.8206538e-09 3.3346155e-08 -330.03206 0 1453153 -330.03206 -330.03206 -2.9973824e-09 1.2961132e-08 -1.0263571e-09 -2.0926922e-08 -330.03206 0 Loop time of 0.801243 on 1 procs for 803 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 = -330.02552151 -330.032055348 -330.032055348 Force two-norm initial, final = 1.31768 4.19714e-11 Force max component initial, final = 1.2631 2.59435e-11 Final line search alpha, max atom move = 1 2.59435e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65479 | 0.65479 | 0.65479 | 0.0 | 81.72 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 4.46 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.95 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.12 Other | | 0.08603 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453153 -329.96256 -329.96256 316.21568 -67.360876 77.288079 938.71983 -329.96256 0 1453200 -329.96785 -329.96785 -16.219637 -44.410723 25.335727 -29.583914 -329.96785 0 1453300 -329.96802 -329.96802 -0.69747719 -0.29731411 -0.35161012 -1.4435073 -329.96802 0 1453400 -329.96802 -329.96802 0.58589424 0.11766715 -0.1717792 1.8117948 -329.96802 0 1453500 -329.96802 -329.96802 0.08451231 0.078100671 0.10084637 0.074589885 -329.96802 0 1453600 -329.96802 -329.96802 0.215791 0.1895909 0.23848808 0.21929402 -329.96802 0 1453700 -329.96802 -329.96802 -0.0050779129 -0.0084182159 0.00050629671 -0.0073218195 -329.96802 0 1453800 -329.96802 -329.96802 4.0627163e-06 -1.0434648e-05 6.4416839e-06 1.6181113e-05 -329.96802 0 1453900 -329.96802 -329.96802 1.1580467e-06 3.2737307e-06 6.0221893e-07 -4.0180941e-07 -329.96802 0 1453987 -329.96802 -329.96802 -3.2876218e-09 1.332044e-08 7.8003104e-09 -3.0983616e-08 -329.96802 0 Loop time of 1.29739 on 1 procs for 834 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 = -329.962558488 -329.968020799 -329.968020799 Force two-norm initial, final = 1.21347 4.63796e-11 Force max component initial, final = 1.16426 3.84224e-11 Final line search alpha, max atom move = 1 3.84224e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 78.76 Neigh | 0.053432 | 0.053432 | 0.053432 | 0.0 | 4.12 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 1.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.07 Other | | 0.1981 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453987 -329.90825 -329.90825 282.92714 -53.173324 75.209433 826.74531 -329.90825 0 1454000 -329.91188 -329.91188 16.959555 26.253551 6.8747099 17.750404 -329.91188 0 1454100 -329.91236 -329.91236 -0.70956705 -1.7292368 -0.43073598 0.031271664 -329.91236 0 1454200 -329.91236 -329.91236 -0.49017701 -0.51613185 0.31436748 -1.2687667 -329.91236 0 1454300 -329.91236 -329.91236 -0.37691015 0.087208748 -0.96162005 -0.25631914 -329.91236 0 1454400 -329.91236 -329.91236 -0.1674006 -0.062708741 -0.21135906 -0.22813399 -329.91236 0 1454500 -329.91236 -329.91236 -0.01991861 -0.081173652 -0.076662504 0.098080326 -329.91236 0 1454600 -329.91236 -329.91236 -0.028608798 -0.098191439 -0.084286958 0.096652002 -329.91236 0 1454700 -329.91236 -329.91236 -0.14440065 -0.086610007 -0.1978586 -0.14873334 -329.91236 0 1454800 -329.91236 -329.91236 0.0010976012 0.0019283901 0.0067568096 -0.0053923961 -329.91236 0 1454900 -329.91236 -329.91236 -0.00083884156 -0.00078024114 -0.0009337544 -0.00080252914 -329.91236 0 1455000 -329.91236 -329.91236 0.00016612234 1.4739449e-06 -3.7903386e-05 0.00053479646 -329.91236 0 1455100 -329.91236 -329.91236 -2.1785949e-08 -1.2756284e-06 -1.4216955e-06 2.6319661e-06 -329.91236 0 1455200 -329.91236 -329.91236 -1.1053851e-09 8.9862958e-09 4.3353262e-09 -1.6637777e-08 -329.91236 0 1455204 -329.91236 -329.91236 8.5239348e-09 1.2791555e-08 1.0555904e-08 2.2243453e-09 -329.91236 0 Loop time of 0.901098 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908245471 -329.912362376 -329.912362376 Force two-norm initial, final = 1.06801 2.11757e-11 Force max component initial, final = 1.02564 1.58746e-11 Final line search alpha, max atom move = 1 1.58746e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76657 | 0.76657 | 0.76657 | 0.0 | 85.07 Neigh | 0.02201 | 0.02201 | 0.02201 | 0.0 | 2.44 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 3.01 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.12 Other | | 0.0841 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1455204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455204 -329.86346 -329.86346 235.36324 -47.965516 65.314634 688.7406 -329.86346 0 1455300 -329.86625 -329.86625 2.2018485 31.820994 6.6278745 -31.843324 -329.86625 0 1455400 -329.86627 -329.86627 0.74277786 -0.20540203 0.46050062 1.973235 -329.86627 0 1455500 -329.86627 -329.86627 0.23453397 0.012570345 -0.1138797 0.80491126 -329.86627 0 1455600 -329.86627 -329.86627 -0.1518017 -0.17039771 -0.21481594 -0.070191441 -329.86627 0 1455700 -329.86627 -329.86627 -0.038162331 -0.032155432 -0.036480695 -0.045850866 -329.86627 0 1455800 -329.86627 -329.86627 -0.00076474476 0.00059809227 0.00025021623 -0.0031425428 -329.86627 0 1455900 -329.86627 -329.86627 0.00021493354 0.00037647588 0.00075562895 -0.00048730422 -329.86627 0 1455927 -329.86627 -329.86627 4.8569809e-05 4.8521629e-05 4.7439294e-05 4.9748503e-05 -329.86627 0 Loop time of 0.694202 on 1 procs for 723 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 = -329.863463094 -329.866266331 -329.866266331 Force two-norm initial, final = 0.889593 1.42784e-07 Force max component initial, final = 0.854627 6.17253e-08 Final line search alpha, max atom move = 1 6.17253e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52329 | 0.52329 | 0.52329 | 0.0 | 75.38 Neigh | 0.087793 | 0.087793 | 0.087793 | 0.0 | 12.65 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 2.47 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.10 Other | | 0.06518 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455927 -329.82848 -329.82848 181.05097 -37.915867 49.194877 531.8739 -329.82848 0 1456000 -329.83014 -329.83014 -4.7057632 -6.459775 -1.1931871 -6.4643276 -329.83014 0 1456100 -329.83015 -329.83015 -0.089483646 -0.53191337 0.14947913 0.11398331 -329.83015 0 1456200 -329.83015 -329.83015 0.025112951 0.10222569 0.00011764843 -0.027004484 -329.83015 0 1456292 -329.83015 -329.83015 -0.082477993 -0.077316719 -0.083766241 -0.086351019 -329.83015 0 Loop time of 0.494444 on 1 procs for 365 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828479696 -329.83015383 -329.83015383 Force two-norm initial, final = 0.686559 0.000177667 Force max component initial, final = 0.660107 0.000107163 Final line search alpha, max atom move = 1 0.000107163 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43704 | 0.43704 | 0.43704 | 0.0 | 88.39 Neigh | 0.021797 | 0.021797 | 0.021797 | 0.0 | 4.41 Comm | 0.0093753 | 0.0093753 | 0.0093753 | 0.0 | 1.90 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.07 Other | | 0.02583 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1456292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456292 -329.80368 -329.80368 131.50326 -11.524736 33.854312 372.18021 -329.80368 0 1456300 -329.8043 -329.8043 -59.632005 -209.81736 -92.02874 122.95009 -329.8043 0 1456400 -329.8045 -329.8045 -1.5247571 -2.7573878 4.3115861 -6.1284695 -329.8045 0 1456500 -329.8045 -329.8045 -0.084271219 -0.81220886 -0.27580478 0.83519999 -329.8045 0 1456600 -329.8045 -329.8045 0.45111532 0.24012676 0.39894601 0.71427318 -329.8045 0 1456700 -329.8045 -329.8045 -0.036058122 -0.030449027 -0.032653115 -0.045072225 -329.8045 0 1456800 -329.8045 -329.8045 -0.00059114034 -0.00017353719 -0.0012222124 -0.00037767147 -329.8045 0 1456900 -329.8045 -329.8045 3.0595875e-06 -2.0256165e-05 3.4856404e-05 -5.4214762e-06 -329.8045 0 1456937 -329.8045 -329.8045 1.8075815e-07 1.5668091e-07 3.7477081e-07 1.0822724e-08 -329.8045 0 Loop time of 0.682287 on 1 procs for 645 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.803677211 -329.804503344 -329.804503344 Force two-norm initial, final = 0.479185 2.05194e-09 Force max component initial, final = 0.461985 8.58778e-10 Final line search alpha, max atom move = 1 8.58778e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55795 | 0.55795 | 0.55795 | 0.0 | 81.78 Neigh | 0.043659 | 0.043659 | 0.043659 | 0.0 | 6.40 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 2.84 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.11 Other | | 0.06044 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1456937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456937 -329.7898 -329.7898 80.426678 10.66981 19.867068 210.74316 -329.7898 0 1457000 -329.79006 -329.79006 -0.52676677 -1.91289 -0.57835209 0.91094181 -329.79006 0 1457100 -329.79007 -329.79007 0.2903799 0.41318113 0.12030199 0.33765659 -329.79007 0 1457200 -329.79007 -329.79007 0.20481461 -0.23886591 0.29437355 0.55893619 -329.79007 0 1457300 -329.79007 -329.79007 0.022594326 0.030588389 -0.016522632 0.053717222 -329.79007 0 1457400 -329.79007 -329.79007 0.054409433 0.061247774 0.01410011 0.087880417 -329.79007 0 1457500 -329.79007 -329.79007 -0.0020208777 -0.021987857 0.0045534695 0.011371754 -329.79007 0 1457600 -329.79007 -329.79007 -0.0045887206 -0.0026214117 -0.003572057 -0.007572693 -329.79007 0 1457700 -329.79007 -329.79007 1.7477155e-05 7.3533825e-05 0.00049629935 -0.00051740171 -329.79007 0 1457766 -329.79007 -329.79007 1.976126e-08 1.9838953e-06 1.0344405e-06 -2.959052e-06 -329.79007 0 Loop time of 0.925867 on 1 procs for 829 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789799154 -329.790066968 -329.790066968 Force two-norm initial, final = 0.27153 5.29472e-09 Force max component initial, final = 0.261625 3.67344e-09 Final line search alpha, max atom move = 1 3.67344e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81566 | 0.81566 | 0.81566 | 0.0 | 88.10 Neigh | 0.014332 | 0.014332 | 0.014332 | 0.0 | 1.55 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 2.40 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.10 Other | | 0.07259 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1457766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457766 -329.78739 -329.78739 16.54533 4.5777726 4.6027772 40.455442 -329.78739 0 1457800 -329.78741 -329.78741 -1.3642533 -1.5085593 2.2362644 -4.8204651 -329.78741 0 1457900 -329.78741 -329.78741 -0.41544712 -0.057108507 -0.48781724 -0.7014156 -329.78741 0 1458000 -329.78741 -329.78741 -0.34448071 -0.12871518 -0.39351459 -0.51121236 -329.78741 0 1458100 -329.78741 -329.78741 0.052050907 0.02804757 0.038089775 0.090015376 -329.78741 0 1458200 -329.78741 -329.78741 -0.008873831 -0.010083921 -0.015745041 -0.00079253081 -329.78741 0 1458300 -329.78741 -329.78741 3.4296391e-06 2.0936921e-06 2.137966e-05 -1.3184435e-05 -329.78741 0 1458400 -329.78741 -329.78741 -4.4605357e-07 -1.8285049e-06 -1.0090159e-06 1.4993602e-06 -329.78741 0 1458500 -329.78741 -329.78741 -2.5383907e-08 -8.7851447e-08 -5.2156128e-08 6.3855854e-08 -329.78741 0 1458578 -329.78741 -329.78741 -2.3404106e-10 -2.5050746e-09 -1.3370815e-09 3.1400329e-09 -329.78741 0 Loop time of 0.865355 on 1 procs for 812 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 = -329.787392279 -329.787414183 -329.787414183 Force two-norm initial, final = 0.0542058 7.61943e-12 Force max component initial, final = 0.0502265 3.89843e-12 Final line search alpha, max atom move = 1 3.89843e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76384 | 0.76384 | 0.76384 | 0.0 | 88.27 Neigh | 0.0055065 | 0.0055065 | 0.0055065 | 0.0 | 0.64 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 2.47 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.11 Other | | 0.07355 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1458578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458578 -329.79645 -329.79645 -49.251254 -9.3305084 -10.615338 -127.80792 -329.79645 0 1458600 -329.79656 -329.79656 11.256408 -0.2310679 26.999494 7.0007989 -329.79656 0 1458700 -329.79657 -329.79657 0.12752098 -1.855709 1.6492678 0.58900417 -329.79657 0 1458800 -329.79657 -329.79657 -0.46681501 -0.14128673 -0.69821468 -0.56094363 -329.79657 0 1458900 -329.79657 -329.79657 4.7876266e-05 0.016653776 -0.0066313669 -0.0098787807 -329.79657 0 1459000 -329.79657 -329.79657 -0.0034253801 -0.0071578324 -0.00023062257 -0.0028876853 -329.79657 0 1459100 -329.79657 -329.79657 -2.5544434e-06 -5.6424956e-07 -4.8452318e-05 4.1353237e-05 -329.79657 0 1459200 -329.79657 -329.79657 -5.1205639e-09 -1.1469292e-07 1.2295564e-07 -2.3624415e-08 -329.79657 0 1459269 -329.79657 -329.79657 9.8717191e-08 1.8316972e-07 -9.4908279e-09 1.2247268e-07 -329.79657 0 Loop time of 0.669695 on 1 procs for 691 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79644636 -329.796571207 -329.796571207 Force two-norm initial, final = 0.166332 2.84468e-10 Force max component initial, final = 0.158679 2.27405e-10 Final line search alpha, max atom move = 1 2.27405e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57931 | 0.57931 | 0.57931 | 0.0 | 86.50 Neigh | 0.0077906 | 0.0077906 | 0.0077906 | 0.0 | 1.16 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 2.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.11 Other | | 0.06314 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1459269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459269 -329.81646 -329.81646 -103.57671 0.65992264 -25.169539 -286.22052 -329.81646 0 1459300 -329.81698 -329.81698 6.3753396 14.690537 0.92879298 3.5066892 -329.81698 0 1459400 -329.817 -329.817 -0.33179335 -0.309816 -0.98796561 0.30240154 -329.817 0 1459500 -329.81701 -329.81701 -0.14703605 -0.15996744 -0.098174943 -0.18296576 -329.81701 0 1459600 -329.81701 -329.81701 -0.023772289 -0.025882009 -0.02164145 -0.023793406 -329.81701 0 1459700 -329.81701 -329.81701 0.0045929246 0.0074036733 0.0010953437 0.0052797568 -329.81701 0 1459800 -329.81701 -329.81701 -0.00063971548 -0.00052029304 -0.00089900536 -0.00049984805 -329.81701 0 1459900 -329.81701 -329.81701 3.5769339e-07 7.7763441e-07 8.076244e-07 -5.1217864e-07 -329.81701 0 1460000 -329.81701 -329.81701 1.3895216e-08 4.7707397e-08 5.0449036e-08 -5.6470784e-08 -329.81701 0 1460100 -329.81701 -329.81701 8.1358213e-08 9.2736879e-08 1.4895327e-07 2.3844925e-09 -329.81701 0 1460200 -329.81701 -329.81701 -1.0402653e-08 1.5440124e-08 -1.2789308e-08 -3.3858777e-08 -329.81701 0 1460228 -329.81701 -329.81701 -1.1262072e-08 -2.3503272e-08 -8.7189539e-09 -1.5639911e-09 -329.81701 0 Loop time of 1.08379 on 1 procs for 959 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 = -329.816464041 -329.817005256 -329.817005256 Force two-norm initial, final = 0.369563 3.25288e-11 Force max component initial, final = 0.35534 2.9176e-11 Final line search alpha, max atom move = 1 2.9176e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93613 | 0.93613 | 0.93613 | 0.0 | 86.38 Neigh | 0.020138 | 0.020138 | 0.020138 | 0.0 | 1.86 Comm | 0.026372 | 0.026372 | 0.026372 | 0.0 | 2.43 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.10 Other | | 0.09988 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460228 -329.84667 -329.84667 -149.17053 24.555166 -39.277477 -432.78927 -329.84667 0 1460300 -329.84789 -329.84789 -3.3908453 10.049011 -12.53578 -7.6857665 -329.84789 0 1460400 -329.84791 -329.84791 0.24391775 0.97123176 0.90942515 -1.1489037 -329.84791 0 1460500 -329.84791 -329.84791 -0.021075522 -0.030664376 0.032167908 -0.064730098 -329.84791 0 1460600 -329.84791 -329.84791 -6.231348e-08 0.00040396909 -0.00041535356 1.1197525e-05 -329.84791 0 1460700 -329.84791 -329.84791 3.0771491e-06 3.0493392e-06 3.2760877e-06 2.9060202e-06 -329.84791 0 1460800 -329.84791 -329.84791 -8.3868293e-09 -9.1649023e-09 -1.5902239e-08 -9.3346065e-11 -329.84791 0 1460818 -329.84791 -329.84791 5.2520768e-09 3.1539552e-09 -1.9456154e-08 3.2058429e-08 -329.84791 0 Loop time of 0.493768 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 = -329.846674649 -329.847907038 -329.847907038 Force two-norm initial, final = 0.559017 4.6961e-11 Force max component initial, final = 0.537255 3.97984e-11 Final line search alpha, max atom move = 1 3.97984e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41028 | 0.41028 | 0.41028 | 0.0 | 83.09 Neigh | 0.025896 | 0.025896 | 0.025896 | 0.0 | 5.24 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.97 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.11 Other | | 0.04225 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460818 -329.88659 -329.88659 -195.38663 37.569761 -51.67333 -572.05631 -329.88659 0 1460900 -329.88875 -329.88875 -29.051138 -11.947053 -50.390433 -24.815926 -329.88875 0 1461000 -329.88879 -329.88879 0.19505696 0.11717283 -0.034053275 0.50205134 -329.88879 0 1461100 -329.88879 -329.88879 0.095672153 0.093244158 0.09458056 0.099191741 -329.88879 0 1461200 -329.88879 -329.88879 0.0083077902 0.0086187325 0.010863049 0.0054415894 -329.88879 0 1461300 -329.88879 -329.88879 -0.0075497293 -0.0064979802 -0.0082829005 -0.0078683073 -329.88879 0 1461400 -329.88879 -329.88879 -4.485358e-06 -2.2317865e-05 -1.786627e-05 2.6728061e-05 -329.88879 0 1461500 -329.88879 -329.88879 2.2712784e-05 2.5748424e-05 2.2090503e-05 2.0299425e-05 -329.88879 0 1461600 -329.88879 -329.88879 -1.4776863e-07 -8.3899092e-08 -2.334307e-07 -1.259761e-07 -329.88879 0 1461700 -329.88879 -329.88879 2.8679167e-08 -4.6449643e-09 5.7077699e-08 3.3604767e-08 -329.88879 0 1461746 -329.88879 -329.88879 1.8439873e-09 -8.3415819e-09 6.7911064e-09 7.0824375e-09 -329.88879 0 Loop time of 0.860604 on 1 procs for 928 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886588307 -329.888789223 -329.888789223 Force two-norm initial, final = 0.73879 1.69618e-11 Force max component initial, final = 0.710043 1.0351e-11 Final line search alpha, max atom move = 1 1.0351e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72345 | 0.72345 | 0.72345 | 0.0 | 84.06 Neigh | 0.031577 | 0.031577 | 0.031577 | 0.0 | 3.67 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 2.58 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.10 Other | | 0.08232 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461746 -329.93621 -329.93621 -245.84293 34.393782 -63.762048 -708.16051 -329.93621 0 1461800 -329.93948 -329.93948 -16.245941 -35.142603 4.1827048 -17.777923 -329.93948 0 1461900 -329.93962 -329.93962 10.567862 0.074482017 19.783417 11.845686 -329.93962 0 1462000 -329.93962 -329.93962 0.39946272 0.84282766 0.34776247 0.0077980385 -329.93962 0 1462100 -329.93963 -329.93963 -2.995945 -3.6325941 -0.74168357 -4.6135572 -329.93963 0 1462200 -329.93963 -329.93963 -0.007128656 -0.041950236 0.0082485133 0.012315755 -329.93963 0 1462300 -329.93963 -329.93963 -0.00015071653 0.00046588389 4.2211061e-05 -0.00096024456 -329.93963 0 1462400 -329.93963 -329.93963 -7.1744092e-05 3.3158844e-05 -0.00010410967 -0.00014428146 -329.93963 0 1462500 -329.93963 -329.93963 6.8740634e-08 1.057219e-07 8.3832124e-08 1.6667881e-08 -329.93963 0 1462527 -329.93963 -329.93963 -1.5412621e-08 -6.3949711e-08 -2.9816575e-08 4.7528424e-08 -329.93963 0 Loop time of 0.740477 on 1 procs for 781 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9362086 -329.939625421 -329.939625421 Force two-norm initial, final = 0.913107 1.25401e-10 Force max component initial, final = 0.87882 7.9335e-11 Final line search alpha, max atom move = 1 7.9335e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59046 | 0.59046 | 0.59046 | 0.0 | 79.74 Neigh | 0.035566 | 0.035566 | 0.035566 | 0.0 | 4.80 Comm | 0.018891 | 0.018891 | 0.018891 | 0.0 | 2.55 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.0947 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 104 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 : 1462527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462527 -329.99539 -329.99539 -287.26907 35.258773 -71.058573 -826.00741 -329.99539 0 1462600 -330.00008 -330.00008 -4.1062932 -10.123419 2.7979221 -4.9933829 -330.00008 0 1462700 -330.00011 -330.00011 -2.538872 -5.2749633 -1.9727299 -0.36892277 -330.00011 0 1462800 -330.00011 -330.00011 -1.5801499 -1.2241068 -3.2406695 -0.27567332 -330.00011 0 1462900 -330.00012 -330.00012 0.17710971 0.20259527 0.031963641 0.29677021 -330.00012 0 1463000 -330.00012 -330.00012 -0.0033764031 0.12574619 -0.21721978 0.081344381 -330.00012 0 1463100 -330.00012 -330.00012 0.0026886019 -0.011838133 0.0033258561 0.016578082 -330.00012 0 1463200 -330.00012 -330.00012 -0.012903514 -0.010686614 -0.024448324 -0.0035756056 -330.00012 0 1463300 -330.00012 -330.00012 7.7141171e-05 9.0637854e-05 3.2081726e-05 0.00010870393 -330.00012 0 1463367 -330.00012 -330.00012 -5.0798164e-09 1.5928431e-08 3.1329322e-08 -6.2497203e-08 -330.00012 0 Loop time of 0.637946 on 1 procs for 840 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 = -329.995386854 -330.000117367 -330.000117367 Force two-norm initial, final = 1.06399 2.69485e-10 Force max component initial, final = 1.02484 7.7552e-11 Final line search alpha, max atom move = 1 7.7552e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54594 | 0.54594 | 0.54594 | 0.0 | 85.58 Neigh | 0.014961 | 0.014961 | 0.014961 | 0.0 | 2.35 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 2.90 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.11 Other | | 0.05768 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463367 -330.06277 -330.06277 -304.67507 53.747506 -66.364577 -901.40814 -330.06277 0 1463400 -330.06839 -330.06839 0.0025947724 -12.614858 19.256714 -6.6340717 -330.06839 0 1463500 -330.06864 -330.06864 10.851103 12.842049 3.4744148 16.236845 -330.06864 0 1463600 -330.06867 -330.06867 1.1371757 -0.19605631 1.4729828 2.1346007 -330.06867 0 1463700 -330.06867 -330.06867 0.4312448 -0.20346696 0.8660876 0.63111376 -330.06867 0 1463800 -330.06867 -330.06867 -0.36152257 -0.25458146 -0.43946639 -0.39051985 -330.06867 0 1463900 -330.06867 -330.06867 0.0028365101 0.0032781194 0.0029588942 0.0022725165 -330.06867 0 1464000 -330.06867 -330.06867 1.0134315e-06 3.255716e-06 -1.6370431e-06 1.4216217e-06 -330.06867 0 1464100 -330.06867 -330.06867 -2.7590292e-07 -2.7331777e-07 -3.6631559e-07 -1.880754e-07 -330.06867 0 1464159 -330.06867 -330.06867 5.5546788e-10 4.752201e-09 -2.3908805e-10 -2.8467093e-09 -330.06867 0 Loop time of 0.838907 on 1 procs for 792 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 = -330.06277114 -330.068667191 -330.068667191 Force two-norm initial, final = 1.16156 2.01084e-11 Force max component initial, final = 1.11811 5.89191e-12 Final line search alpha, max atom move = 1 5.89191e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64299 | 0.64299 | 0.64299 | 0.0 | 76.65 Neigh | 0.082103 | 0.082103 | 0.082103 | 0.0 | 9.79 Comm | 0.031347 | 0.031347 | 0.031347 | 0.0 | 3.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.09 Other | | 0.08157 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464159 -330.13514 -330.13514 -310.46627 64.796687 -63.225976 -932.96951 -330.13514 0 1464200 -330.1415 -330.1415 6.5799707 3.2347503 28.892877 -12.387715 -330.1415 0 1464300 -330.14172 -330.14172 2.2689209 -0.24703133 -0.72609591 7.7798898 -330.14172 0 1464400 -330.14172 -330.14172 1.261533 2.6926037 1.8475075 -0.75551205 -330.14172 0 1464500 -330.14172 -330.14172 1.1133137 2.3552307 -0.2553692 1.2400795 -330.14172 0 1464600 -330.14172 -330.14172 0.080851325 0.160152 0.077552915 0.0048490634 -330.14172 0 1464700 -330.14172 -330.14172 0.060952954 0.069842466 0.1055592 0.0074571982 -330.14172 0 1464800 -330.14172 -330.14172 0.0017791331 5.6278734e-05 0.0011352515 0.0041458689 -330.14172 0 1464900 -330.14172 -330.14172 1.8624017e-05 0.00082262999 0.001021021 -0.0017877789 -330.14172 0 1464901 -330.14172 -330.14172 -0.000219198 -0.00014625085 -0.0002911873 -0.00022015586 -330.14172 0 Loop time of 0.692277 on 1 procs for 742 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 = -330.135140701 -330.141724785 -330.141724785 Force two-norm initial, final = 1.20377 7.26213e-07 Force max component initial, final = 1.15694 3.61005e-07 Final line search alpha, max atom move = 1 3.61005e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53242 | 0.53242 | 0.53242 | 0.0 | 76.91 Neigh | 0.069547 | 0.069547 | 0.069547 | 0.0 | 10.05 Comm | 0.034495 | 0.034495 | 0.034495 | 0.0 | 4.98 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.05495 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464901 -330.20733 -330.20733 -299.1204 63.263142 -55.388852 -905.2355 -330.20733 0 1465000 -330.214 -330.214 0.12154076 -11.076105 -4.7135345 16.154262 -330.214 0 1465100 -330.21404 -330.21404 -1.0357726 -0.38839963 -1.5903292 -1.1285889 -330.21404 0 1465200 -330.21404 -330.21404 0.0032442597 0.2431297 0.002757091 -0.23615401 -330.21404 0 1465300 -330.21404 -330.21404 -0.004021253 0.034107855 -0.069403123 0.023231509 -330.21404 0 1465330 -330.21404 -330.21404 0.00041569649 -0.00056728275 -0.00056689446 0.0023812667 -330.21404 0 Loop time of 0.451528 on 1 procs for 429 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 = -330.207326748 -330.214043525 -330.214043525 Force two-norm initial, final = 1.16981 6.51464e-06 Force max component initial, final = 1.12226 2.95288e-06 Final line search alpha, max atom move = 1 2.95288e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37555 | 0.37555 | 0.37555 | 0.0 | 83.17 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 7.57 Comm | 0.011623 | 0.011623 | 0.011623 | 0.0 | 2.57 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.08 Other | | 0.02973 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 97 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 : 1465330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465330 -330.27292 -330.27292 -277.86721 36.808372 -52.087533 -818.32248 -330.27292 0 1465400 -330.27863 -330.27863 -26.220269 -29.280067 22.479214 -71.859954 -330.27863 0 1465500 -330.27887 -330.27887 2.9885534 2.7812084 2.5545789 3.629873 -330.27887 0 1465600 -330.27887 -330.27887 2.2383262 1.5476355 2.2650318 2.9023114 -330.27887 0 1465700 -330.27887 -330.27887 0.19767477 0.011044366 0.3033368 0.27864314 -330.27887 0 1465800 -330.27887 -330.27887 0.047676653 0.037969818 -0.063489807 0.16854995 -330.27887 0 1465900 -330.27887 -330.27887 0.0010695952 6.9780411e-05 -0.0012996322 0.0044386375 -330.27887 0 1465932 -330.27887 -330.27887 0.0074408668 -0.028589944 0.031588479 0.019324065 -330.27887 0 Loop time of 0.585503 on 1 procs for 602 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 = -330.272916365 -330.27887169 -330.27887169 Force two-norm initial, final = 1.05806 5.93127e-05 Force max component initial, final = 1.01426 3.91439e-05 Final line search alpha, max atom move = 1 3.91439e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48378 | 0.48378 | 0.48378 | 0.0 | 82.63 Neigh | 0.041448 | 0.041448 | 0.041448 | 0.0 | 7.08 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 2.77 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.04339 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 117 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465932 -330.32438 -330.32438 -230.94389 0.47619675 -42.967665 -650.34022 -330.32438 0 1466000 -330.32855 -330.32855 7.3019716 19.785772 -7.3273062 9.4474493 -330.32855 0 1466100 -330.32862 -330.32862 0.103925 1.0526666 -0.52723249 -0.21365908 -330.32862 0 1466200 -330.32862 -330.32862 -1.333174 -2.646687 -0.096988862 -1.255846 -330.32862 0 1466300 -330.32863 -330.32863 -0.693062 0.59778586 0.11940059 -2.7963724 -330.32863 0 1466400 -330.32863 -330.32863 -0.15505857 0.054876359 -0.24294192 -0.27711015 -330.32863 0 1466442 -330.32863 -330.32863 -0.031098319 -0.011255409 -0.025387551 -0.056651996 -330.32863 0 Loop time of 0.405077 on 1 procs for 510 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324381989 -330.328625275 -330.328625275 Force two-norm initial, final = 0.841791 9.72751e-05 Force max component initial, final = 0.805868 7.02145e-05 Final line search alpha, max atom move = 1 7.02145e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32228 | 0.32228 | 0.32228 | 0.0 | 79.56 Neigh | 0.03498 | 0.03498 | 0.03498 | 0.0 | 8.64 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.23 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.12 Other | | 0.03414 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466442 -330.35462 -330.35462 -143.30828 -30.785492 -27.48953 -371.64982 -330.35462 0 1466500 -330.35621 -330.35621 4.2270112 -19.186339 -34.485728 66.353101 -330.35621 0 1466600 -330.35628 -330.35628 -1.3826918 -1.5391034 -1.7695032 -0.83946888 -330.35628 0 1466700 -330.35628 -330.35628 -0.067975653 -0.89595353 0.5019252 0.19010136 -330.35628 0 1466800 -330.35628 -330.35628 0.003786541 0.0068870153 -0.0062214039 0.010694012 -330.35628 0 1466900 -330.35628 -330.35628 0.024201327 -0.017263517 0.025213991 0.064653506 -330.35628 0 1467000 -330.35628 -330.35628 0.027289949 0.0024728651 0.051083232 0.028313749 -330.35628 0 1467100 -330.35628 -330.35628 0.0020132139 0.00047741633 0.0014995067 0.0040627186 -330.35628 0 1467200 -330.35628 -330.35628 0.0033366393 0.0033674181 0.0028983044 0.0037441953 -330.35628 0 1467300 -330.35628 -330.35628 9.0317901e-08 4.0177204e-07 6.5642799e-07 -7.8724632e-07 -330.35628 0 1467332 -330.35628 -330.35628 2.2698285e-08 -2.6233552e-07 -1.1060669e-08 3.4149105e-07 -330.35628 0 Loop time of 1.25888 on 1 procs for 890 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 = -330.354615814 -330.35628217 -330.35628217 Force two-norm initial, final = 0.484773 5.76182e-10 Force max component initial, final = 0.460436 4.23119e-10 Final line search alpha, max atom move = 1 4.23119e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96164 | 0.96164 | 0.96164 | 0.0 | 76.39 Neigh | 0.074081 | 0.074081 | 0.074081 | 0.0 | 5.88 Comm | 0.051648 | 0.051648 | 0.051648 | 0.0 | 4.10 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.07 Other | | 0.1704 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467332 -330.35841 -330.35841 18.896497 -23.435556 10.942983 69.182065 -330.35841 0 1467400 -330.35865 -330.35865 -2.2315253 -2.3933626 -1.1325548 -3.1686585 -330.35865 0 1467500 -330.35866 -330.35866 -2.1682072 -5.9687099 -2.4188723 1.8829608 -330.35866 0 1467600 -330.35866 -330.35866 -0.97354466 0.26954281 -3.0087014 -0.18147544 -330.35866 0 1467700 -330.35866 -330.35866 1.1021867 2.2717275 -1.51828 2.5531126 -330.35866 0 1467800 -330.35866 -330.35866 0.39658605 0.63346022 0.32045786 0.23584008 -330.35866 0 1467900 -330.35866 -330.35866 0.088414039 0.17803189 0.042801958 0.044408268 -330.35866 0 1468000 -330.35866 -330.35866 0.066739557 -0.0030148562 0.10132438 0.10190915 -330.35866 0 1468100 -330.35866 -330.35866 0.1509768 0.12517261 0.20097795 0.12677983 -330.35866 0 1468200 -330.35866 -330.35866 0.00024681633 0.00030369042 0.00044884692 -1.2088366e-05 -330.35866 0 1468300 -330.35866 -330.35866 -0.00010409645 -0.0003560869 -0.00025355778 0.00029735531 -330.35866 0 1468400 -330.35866 -330.35866 6.4260133e-07 2.4502641e-06 -1.2159321e-06 6.9347198e-07 -330.35866 0 1468500 -330.35866 -330.35866 3.6074096e-08 2.9838058e-08 6.2680158e-08 1.5704072e-08 -330.35866 0 1468539 -330.35866 -330.35866 -1.2080031e-09 -1.8885125e-09 3.1785173e-09 -4.9140139e-09 -330.35866 0 Loop time of 1.31965 on 1 procs for 1207 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 = -330.35840752 -330.358664216 -330.358664216 Force two-norm initial, final = 0.109555 1.4736e-11 Force max component initial, final = 0.0856973 6.0869e-12 Final line search alpha, max atom move = 1 6.0869e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 83.18 Neigh | 0.016484 | 0.016484 | 0.016484 | 0.0 | 1.25 Comm | 0.041909 | 0.041909 | 0.041909 | 0.0 | 3.18 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.011224 | 0.011224 | 0.011224 | 0.0 | 0.85 Other | | 0.1521 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1468539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468539 -330.3342 -330.3342 189.72681 -18.422889 61.723849 525.87945 -330.3342 0 1468600 -330.33636 -330.33636 -4.7167732 -2.8069424 -7.7949224 -3.5484548 -330.33636 0 1468700 -330.3364 -330.3364 -1.3976724 -2.3023262 -0.16822742 -1.7224636 -330.3364 0 1468800 -330.3364 -330.3364 0.29685225 -0.103949 0.23793139 0.75657436 -330.3364 0 1468900 -330.3364 -330.3364 -0.10720631 -0.065874894 -0.14060987 -0.11513417 -330.3364 0 1469000 -330.3364 -330.3364 -0.00039790995 -0.00031473284 -0.00064369484 -0.00023530216 -330.3364 0 1469100 -330.3364 -330.3364 -4.8958952e-06 -9.2644266e-06 -9.4372697e-06 4.0140106e-06 -330.3364 0 1469200 -330.3364 -330.3364 -3.5919015e-07 -1.7487905e-07 2.7381609e-07 -1.1765075e-06 -330.3364 0 1469300 -330.3364 -330.3364 6.236882e-08 4.8316958e-08 5.2635818e-08 8.6153685e-08 -330.3364 0 1469374 -330.3364 -330.3364 -1.9268586e-09 7.1921571e-09 1.1347941e-08 -2.4320674e-08 -330.3364 0 Loop time of 0.807432 on 1 procs for 835 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 = -330.334203397 -330.336403235 -330.336403235 Force two-norm initial, final = 0.683147 3.46599e-11 Force max component initial, final = 0.651426 3.01223e-11 Final line search alpha, max atom move = 1 3.01223e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6543 | 0.6543 | 0.6543 | 0.0 | 81.03 Neigh | 0.035989 | 0.035989 | 0.035989 | 0.0 | 4.46 Comm | 0.020668 | 0.020668 | 0.020668 | 0.0 | 2.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.09547 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1469374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469374 -330.28972 -330.28972 271.68876 -50.631409 94.97315 770.72453 -330.28972 0 1469400 -330.29385 -330.29385 -25.646631 -102.79035 -7.5558891 33.406352 -330.29385 0 1469500 -330.29406 -330.29406 1.3232604 1.63058 0.80053933 1.5386618 -330.29406 0 1469600 -330.29406 -330.29406 -0.97882787 -0.37036089 -0.71091286 -1.8552099 -330.29406 0 1469700 -330.29406 -330.29406 -0.057582313 -0.11132508 -0.066109588 0.0046877306 -330.29406 0 1469800 -330.29406 -330.29406 -0.0080965843 -0.0075754021 -0.0052803963 -0.011433955 -330.29406 0 1469900 -330.29406 -330.29406 -1.0704538e-05 -4.4845808e-06 -1.7597305e-05 -1.0031729e-05 -330.29406 0 1470000 -330.29406 -330.29406 -1.0432947e-07 -1.6738039e-07 -9.3466242e-08 -5.2141779e-08 -330.29406 0 1470100 -330.29406 -330.29406 5.59621e-08 5.2848101e-08 2.408449e-08 9.0953709e-08 -330.29406 0 1470149 -330.29406 -330.29406 -7.9182332e-09 -1.3921028e-08 -2.692631e-09 -7.1410402e-09 -330.29406 0 Loop time of 0.716543 on 1 procs for 775 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289715951 -330.294059569 -330.294059569 Force two-norm initial, final = 1.00296 2.17073e-11 Force max component initial, final = 0.95485 1.72542e-11 Final line search alpha, max atom move = 1 1.72542e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54367 | 0.54367 | 0.54367 | 0.0 | 75.87 Neigh | 0.049023 | 0.049023 | 0.049023 | 0.0 | 6.84 Comm | 0.032338 | 0.032338 | 0.032338 | 0.0 | 4.51 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.11 Other | | 0.09057 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470149 -330.23321 -330.23321 302.15102 -85.758339 111.07818 881.13321 -330.23321 0 1470200 -330.23859 -330.23859 -17.07779 -29.493567 -16.608478 -5.1313247 -330.23859 0 1470300 -330.23867 -330.23867 2.4329648 0.23493089 4.0371455 3.0268179 -330.23867 0 1470400 -330.23869 -330.23869 0.37524755 0.48144963 0.34820658 0.29608643 -330.23869 0 1470500 -330.23869 -330.23869 0.35325928 -0.039257532 0.71692179 0.38211357 -330.23869 0 1470600 -330.23869 -330.23869 -0.0043696898 0.0228019 0.034016282 -0.069927251 -330.23869 0 1470631 -330.23869 -330.23869 0.0055864534 0.0045310817 -0.0014607577 0.013689036 -330.23869 0 Loop time of 0.426604 on 1 procs for 482 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 = -330.233209725 -330.238692839 -330.238692839 Force two-norm initial, final = 1.14974 2.92496e-05 Force max component initial, final = 1.09183 1.69587e-05 Final line search alpha, max atom move = 1 1.69587e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3274 | 0.3274 | 0.3274 | 0.0 | 76.74 Neigh | 0.045256 | 0.045256 | 0.045256 | 0.0 | 10.61 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 3.44 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.12 Other | | 0.03866 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470631 -330.1714 -330.1714 309.86543 -103.06636 119.75476 912.90789 -330.1714 0 1470700 -330.17696 -330.17696 49.52038 37.46049 65.278164 45.822487 -330.17696 0 1470800 -330.17702 -330.17702 -6.2801873 -11.717918 -2.6595654 -4.463079 -330.17702 0 1470900 -330.17702 -330.17702 0.018272873 0.048103339 -0.0005722959 0.0072875755 -330.17702 0 1471000 -330.17702 -330.17702 0.0013056814 0.1547823 -0.026023934 -0.12484132 -330.17702 0 1471097 -330.17702 -330.17702 0.03722539 0.028540374 0.036862762 0.046273035 -330.17702 0 Loop time of 0.557693 on 1 procs for 466 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 = -330.171395819 -330.177022219 -330.177022219 Force two-norm initial, final = 1.19294 8.14611e-05 Force max component initial, final = 1.13143 5.73376e-05 Final line search alpha, max atom move = 1 5.73376e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44653 | 0.44653 | 0.44653 | 0.0 | 80.07 Neigh | 0.03858 | 0.03858 | 0.03858 | 0.0 | 6.92 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 6.00 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.08 Other | | 0.03858 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471097 -330.22176 -330.22176 -199.36542 -42.211304 -4.2850386 -551.5999 -330.22176 0 1471100 -330.22203 -330.22203 176.95522 76.373318 40.900851 413.59148 -330.22203 0 1471200 -330.22413 -330.22413 -8.851276 -1.6709154 -19.905972 -4.9769409 -330.22413 0 1471300 -330.22414 -330.22414 -2.2033579 -5.2430891 -2.0009835 0.63399901 -330.22414 0 1471400 -330.22414 -330.22414 -1.033674 0.53919747 -2.0269147 -1.6133047 -330.22414 0 1471500 -330.22414 -330.22414 -0.182348 0.0019101294 -0.49419011 -0.054764035 -330.22414 0 1471600 -330.22414 -330.22414 -0.21278216 -0.19385378 -0.24500467 -0.19948804 -330.22414 0 1471700 -330.22414 -330.22414 -0.12807587 0.004065325 -0.15006085 -0.23823209 -330.22414 0 1471800 -330.22414 -330.22414 -0.035633935 -0.0088023883 -0.25610178 0.15800236 -330.22414 0 1471900 -330.22414 -330.22414 0.021965298 0.06831336 -0.013022897 0.010605431 -330.22414 0 1471972 -330.22414 -330.22414 -0.021542477 0.052819658 -0.06276631 -0.054680781 -330.22414 0 Loop time of 1.08915 on 1 procs for 875 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 = -330.221756017 -330.22414098 -330.22414098 Force two-norm initial, final = 0.713347 0.000146041 Force max component initial, final = 0.683778 7.77885e-05 Final line search alpha, max atom move = 1 7.77885e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85037 | 0.85037 | 0.85037 | 0.0 | 78.08 Neigh | 0.093544 | 0.093544 | 0.093544 | 0.0 | 8.59 Comm | 0.039769 | 0.039769 | 0.039769 | 0.0 | 3.65 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.08 Other | | 0.1044 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471972 -330.15993 -330.15993 286.99191 -114.86856 138.69189 837.1524 -330.15993 0 1472000 -330.16441 -330.16441 -106.39853 -183.14099 -36.132477 -99.922106 -330.16441 0 1472100 -330.16464 -330.16464 5.8858697 -32.379705 -9.7191157 59.75643 -330.16464 0 1472200 -330.16465 -330.16465 0.86950415 1.6823661 0.58408213 0.34206423 -330.16465 0 1472300 -330.16465 -330.16465 0.18559733 -0.2252321 0.24627702 0.53574708 -330.16465 0 1472400 -330.16465 -330.16465 -0.095518342 -0.27437575 0.16011073 -0.17229 -330.16465 0 1472500 -330.16465 -330.16465 -0.001827184 -0.016549175 -0.011488321 0.022555945 -330.16465 0 1472600 -330.16465 -330.16465 0.0021294677 0.0028808031 0.00079358326 0.0027140169 -330.16465 0 1472700 -330.16465 -330.16465 -3.6560022e-06 1.2566341e-05 -2.0724828e-05 -2.8095186e-06 -330.16465 0 1472780 -330.16465 -330.16465 -1.1822624e-08 3.0959565e-08 5.2417266e-08 -1.188447e-07 -330.16465 0 Loop time of 0.950442 on 1 procs for 808 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 = -330.159927927 -330.164653269 -330.164653269 Force two-norm initial, final = 1.10192 1.77302e-10 Force max component initial, final = 1.0376 1.47275e-10 Final line search alpha, max atom move = 1 1.47275e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83597 | 0.83597 | 0.83597 | 0.0 | 87.96 Neigh | 0.031476 | 0.031476 | 0.031476 | 0.0 | 3.31 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 2.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.08 Other | | 0.0617 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472780 -330.10363 -330.10363 266.43714 -100.51376 125.59883 774.22636 -330.10363 0 1472800 -330.10729 -330.10729 29.340455 -21.145392 57.021408 52.145348 -330.10729 0 1472900 -330.10762 -330.10762 2.7147773 4.4450753 4.5740026 -0.87474598 -330.10762 0 1473000 -330.10762 -330.10762 0.95658557 0.16536154 0.4551706 2.2492246 -330.10762 0 1473100 -330.10763 -330.10763 0.96270927 1.4011783 1.7770139 -0.29006438 -330.10763 0 1473200 -330.10763 -330.10763 0.82211464 0.36793928 1.4353465 0.66305817 -330.10763 0 1473300 -330.10763 -330.10763 -0.026120237 -0.005206273 -0.042906109 -0.030248329 -330.10763 0 1473364 -330.10763 -330.10763 -8.618212e-06 0.00014557162 0.00059621763 -0.00076764389 -330.10763 0 Loop time of 0.473175 on 1 procs for 584 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 = -330.103631437 -330.107626102 -330.107626102 Force two-norm initial, final = 1.01725 2.77707e-06 Force max component initial, final = 0.959794 9.51501e-07 Final line search alpha, max atom move = 1 9.51501e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38687 | 0.38687 | 0.38687 | 0.0 | 81.76 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 5.41 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 3.15 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.0451 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473364 -330.05373 -330.05373 242.85496 -68.956419 113.90937 683.61192 -330.05373 0 1473400 -330.05663 -330.05663 4.0519921 3.5650007 1.8959875 6.6949882 -330.05663 0 1473500 -330.05673 -330.05673 -2.6918312 -0.17047148 -6.8721147 -1.0329075 -330.05673 0 1473600 -330.05673 -330.05673 0.20615865 -0.24906512 -0.4707786 1.3383197 -330.05673 0 1473700 -330.05673 -330.05673 -0.11053883 -0.053513179 -0.21066958 -0.06743372 -330.05673 0 1473800 -330.05673 -330.05673 -0.0036605705 -0.0040481585 -0.01624102 0.0093074674 -330.05673 0 1473900 -330.05673 -330.05673 -1.2583232e-05 -3.1399616e-05 -3.4021905e-05 2.7671826e-05 -330.05673 0 1473958 -330.05673 -330.05673 8.9192288e-05 7.6464378e-05 0.00013280205 5.8310433e-05 -330.05673 0 Loop time of 0.491219 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.053725856 -330.056734171 -330.056734171 Force two-norm initial, final = 0.895294 2.03575e-07 Force max component initial, final = 0.847627 1.64688e-07 Final line search alpha, max atom move = 1 1.64688e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39046 | 0.39046 | 0.39046 | 0.0 | 79.49 Neigh | 0.039928 | 0.039928 | 0.039928 | 0.0 | 8.13 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.25 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.11 Other | | 0.0442 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473958 -330.01238 -330.01238 202.62782 -45.828912 91.697676 562.01471 -330.01238 0 1474000 -330.01433 -330.01433 6.168106 2.3269849 10.02402 6.1533128 -330.01433 0 1474100 -330.01441 -330.01441 -0.50309381 2.6190553 -2.7057429 -1.4225938 -330.01441 0 1474200 -330.01441 -330.01441 0.035614631 0.3559856 -1.1207562 0.87161445 -330.01441 0 1474300 -330.01441 -330.01441 -0.0056392841 -0.0083568251 -0.01495011 0.0063890828 -330.01441 0 1474400 -330.01441 -330.01441 -7.1902984e-05 2.5825104e-05 -0.0001921107 -4.9423358e-05 -330.01441 0 1474500 -330.01441 -330.01441 1.2979464e-07 2.1840044e-07 1.014406e-06 -8.4342251e-07 -330.01441 0 1474600 -330.01441 -330.01441 -1.694022e-09 -6.1727845e-09 5.2085313e-09 -4.1178129e-09 -330.01441 0 1474686 -330.01441 -330.01441 -2.543895e-09 -5.4127116e-09 -1.8613296e-09 -3.5764376e-10 -330.01441 0 Loop time of 0.619449 on 1 procs for 728 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 = -330.012384613 -330.014409167 -330.014409167 Force two-norm initial, final = 0.734103 9.24275e-12 Force max component initial, final = 0.696978 6.71422e-12 Final line search alpha, max atom move = 1 6.71422e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49873 | 0.49873 | 0.49873 | 0.0 | 80.51 Neigh | 0.024615 | 0.024615 | 0.024615 | 0.0 | 3.97 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 4.20 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.11 Other | | 0.06926 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474686 -329.98086 -329.98086 154.74148 -24.132641 66.07072 422.28635 -329.98086 0 1474700 -329.98186 -329.98186 8.1183322 5.8675331 12.623954 5.8635098 -329.98186 0 1474800 -329.982 -329.982 -0.81986326 -0.25778724 -0.8152911 -1.3865114 -329.982 0 1474900 -329.982 -329.982 0.82276482 0.3486653 0.97381885 1.1458103 -329.982 0 1475000 -329.982 -329.982 0.020603106 -0.014166633 0.094467016 -0.018491065 -329.982 0 1475100 -329.982 -329.982 0.23070355 0.29269406 0.24269155 0.15672503 -329.982 0 1475200 -329.982 -329.982 0.0042443466 -0.0017891573 0.0041838342 0.010338363 -329.982 0 1475300 -329.982 -329.982 -0.00020639364 0.0017181254 0.00061384096 -0.0029511472 -329.982 0 1475332 -329.982 -329.982 9.920893e-05 -0.00087361771 -0.00032288209 0.0014941266 -329.982 0 Loop time of 0.629298 on 1 procs for 646 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 = -329.980859253 -329.981999156 -329.981999156 Force two-norm initial, final = 0.549823 2.27948e-06 Force max component initial, final = 0.523781 1.85315e-06 Final line search alpha, max atom move = 1 1.85315e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53739 | 0.53739 | 0.53739 | 0.0 | 85.39 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 2.88 Comm | 0.014432 | 0.014432 | 0.014432 | 0.0 | 2.29 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.05865 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 51 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475332 -329.95996 -329.95996 105.21448 -0.98209079 41.028039 275.59748 -329.95996 0 1475400 -329.96044 -329.96044 -0.76375077 -0.73137573 -1.0284709 -0.53140563 -329.96044 0 1475500 -329.96045 -329.96045 -0.83705415 0.033695159 -0.57995194 -1.9649057 -329.96045 0 1475600 -329.96045 -329.96045 -0.74740277 -1.1240892 -1.3216769 0.20355775 -329.96045 0 1475700 -329.96045 -329.96045 -0.60064275 -0.94389891 -0.55480148 -0.30322787 -329.96045 0 1475800 -329.96045 -329.96045 -0.033233434 -0.031148265 -0.019845098 -0.048706938 -329.96045 0 1475900 -329.96045 -329.96045 -0.041173108 -0.061288225 0.001686404 -0.063917503 -329.96045 0 1476000 -329.96045 -329.96045 -0.0017522327 -0.0002628905 -0.00090916582 -0.0040846417 -329.96045 0 1476100 -329.96045 -329.96045 0.00040647805 0.00046851563 0.00056299744 0.00018792109 -329.96045 0 1476200 -329.96045 -329.96045 1.80144e-07 4.7226937e-07 -5.3949771e-08 1.2211239e-07 -329.96045 0 1476233 -329.96045 -329.96045 -1.2795701e-07 -1.4854247e-07 -8.4521902e-08 -1.5080667e-07 -329.96045 0 Loop time of 0.962479 on 1 procs for 901 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 = -329.959963935 -329.960449619 -329.960449619 Force two-norm initial, final = 0.357462 2.84539e-10 Force max component initial, final = 0.341881 1.87072e-10 Final line search alpha, max atom move = 1 1.87072e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82312 | 0.82312 | 0.82312 | 0.0 | 85.52 Neigh | 0.013034 | 0.013034 | 0.013034 | 0.0 | 1.35 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 3.62 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.09032 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1476233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476233 -329.95047 -329.95047 49.598478 6.9024556 17.625268 124.26771 -329.95047 0 1476300 -329.95057 -329.95057 0.25406751 -0.069180775 0.34961737 0.48176593 -329.95057 0 1476400 -329.95057 -329.95057 -0.98239603 -2.1755307 -0.68733864 -0.084318782 -329.95057 0 1476500 -329.95057 -329.95057 -0.066753915 -0.47624817 0.054117877 0.22186855 -329.95057 0 1476600 -329.95057 -329.95057 8.6407363e-05 0.0033160576 -0.0027426415 -0.00031419395 -329.95057 0 1476700 -329.95057 -329.95057 0.00010074886 0.00015758975 0.00015236804 -7.7112032e-06 -329.95057 0 1476800 -329.95057 -329.95057 -1.4706956e-08 -6.4580826e-07 -7.5525977e-07 1.3569472e-06 -329.95057 0 1476830 -329.95057 -329.95057 -1.7412485e-07 -8.0801216e-07 -1.8183472e-07 4.6747233e-07 -329.95057 0 Loop time of 0.611053 on 1 procs for 597 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950467062 -329.950566715 -329.950566715 Force two-norm initial, final = 0.161027 1.18551e-09 Force max component initial, final = 0.154169 1.00248e-09 Final line search alpha, max atom move = 1 1.00248e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51034 | 0.51034 | 0.51034 | 0.0 | 83.52 Neigh | 0.0092199 | 0.0092199 | 0.0092199 | 0.0 | 1.51 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.49 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.11 Other | | 0.0755 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476830 -329.95269 -329.95269 -14.503482 -4.1219079 -6.18852 -33.200019 -329.95269 0 1476900 -329.95271 -329.95271 -2.0127291 -2.6741594 -1.5412365 -1.8227913 -329.95271 0 1477000 -329.95271 -329.95271 0.4449191 0.89388828 0.74612625 -0.30525724 -329.95271 0 1477100 -329.95271 -329.95271 0.43063215 0.26366395 1.0177051 0.010527399 -329.95271 0 1477200 -329.95271 -329.95271 0.012235201 -0.008415321 -0.013490392 0.058611316 -329.95271 0 1477300 -329.95271 -329.95271 -0.0022818814 0.034620602 -0.028446027 -0.013020219 -329.95271 0 1477400 -329.95271 -329.95271 0.0011553016 0.00084611484 0.0012797929 0.0013399971 -329.95271 0 1477500 -329.95271 -329.95271 -0.00048556396 -0.0008093071 -6.6297469e-05 -0.00058108731 -329.95271 0 1477600 -329.95271 -329.95271 4.5223086e-06 4.0666414e-06 4.8859337e-06 4.6143508e-06 -329.95271 0 1477623 -329.95271 -329.95271 1.8833926e-07 2.5522757e-07 6.7045705e-08 2.427445e-07 -329.95271 0 Loop time of 0.665881 on 1 procs for 793 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 = -329.952685191 -329.952711554 -329.952711554 Force two-norm initial, final = 0.0478247 4.59246e-10 Force max component initial, final = 0.0411903 3.16651e-10 Final line search alpha, max atom move = 1 3.16651e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 87.11 Neigh | 0.0054953 | 0.0054953 | 0.0054953 | 0.0 | 0.83 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.11 Other | | 0.06084 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1477623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477623 -329.96637 -329.96637 -74.159222 -6.6821687 -30.041195 -185.7543 -329.96637 0 1477700 -329.96664 -329.96664 1.6654992 0.42325571 3.4128852 1.1603568 -329.96664 0 1477800 -329.96665 -329.96665 0.36273946 1.0451963 -0.30839349 0.35141554 -329.96665 0 1477900 -329.96665 -329.96665 0.29706538 -0.63757317 0.32807972 1.2006896 -329.96665 0 1478000 -329.96665 -329.96665 0.70754247 1.1401506 0.65262258 0.32985419 -329.96665 0 1478100 -329.96665 -329.96665 -0.0051443414 0.0010743141 -0.0056057054 -0.010901633 -329.96665 0 1478200 -329.96665 -329.96665 -0.00013762293 -7.86865e-05 -0.00041283345 7.8651163e-05 -329.96665 0 1478300 -329.96665 -329.96665 2.0347147e-05 -4.6678096e-06 2.3549564e-05 4.2159685e-05 -329.96665 0 1478400 -329.96665 -329.96665 -3.1499289e-09 9.0316396e-08 -1.0395631e-07 4.1901286e-09 -329.96665 0 1478402 -329.96665 -329.96665 -6.0297962e-08 -7.1913091e-08 -5.1197873e-08 -5.7782923e-08 -329.96665 0 Loop time of 0.811433 on 1 procs for 779 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 = -329.966370588 -329.966646209 -329.966646209 Force two-norm initial, final = 0.2438 1.39564e-10 Force max component initial, final = 0.230457 8.92135e-11 Final line search alpha, max atom move = 1 8.92135e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7133 | 0.7133 | 0.7133 | 0.0 | 87.91 Neigh | 0.012255 | 0.012255 | 0.012255 | 0.0 | 1.51 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 2.40 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.10 Other | | 0.06544 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478402 -329.99087 -329.99087 -124.87131 9.5292515 -53.827069 -330.31611 -329.99087 0 1478500 -329.99167 -329.99167 0.65108261 1.9672838 -0.99165743 0.97762144 -329.99167 0 1478600 -329.99168 -329.99168 6.1052245 1.813529 6.1252349 10.37691 -329.99168 0 1478700 -329.99168 -329.99168 0.44237162 0.93086234 0.45086925 -0.05461673 -329.99168 0 1478800 -329.99168 -329.99168 0.15406948 0.11432688 0.31825741 0.02962415 -329.99168 0 1478900 -329.99168 -329.99168 0.097766826 0.18546896 0.05100848 0.056823035 -329.99168 0 1479000 -329.99168 -329.99168 0.072763523 0.20113629 -0.0031645979 0.020318876 -329.99168 0 1479100 -329.99168 -329.99168 0.034785438 0.057094821 0.062862081 -0.015600587 -329.99168 0 1479200 -329.99168 -329.99168 -3.1547687e-06 -0.00050503785 -0.00091122169 0.0014067952 -329.99168 0 1479300 -329.99168 -329.99168 -2.1925688e-06 -5.2995069e-06 2.8111888e-06 -4.0893882e-06 -329.99168 0 1479400 -329.99168 -329.99168 -2.4694645e-08 -1.0266009e-08 -1.7217321e-08 -4.6600604e-08 -329.99168 0 1479429 -329.99168 -329.99168 2.5012379e-09 2.2455002e-09 3.1281808e-09 2.1300325e-09 -329.99168 0 Loop time of 0.849687 on 1 procs for 1027 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 = -329.990870838 -329.991678964 -329.991678964 Force two-norm initial, final = 0.43161 8.74876e-12 Force max component initial, final = 0.409783 3.88034e-12 Final line search alpha, max atom move = 1 3.88034e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71716 | 0.71716 | 0.71716 | 0.0 | 84.40 Neigh | 0.024559 | 0.024559 | 0.024559 | 0.0 | 2.89 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 3.03 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.12 Other | | 0.08099 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1479429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479429 -330.02546 -330.02546 -172.81548 27.961952 -76.667616 -469.74077 -330.02546 0 1479500 -330.02704 -330.02704 4.3566965 -1.7796047 4.8212098 10.028484 -330.02704 0 1479600 -330.02706 -330.02706 0.83729541 -0.19419516 2.4243908 0.28169055 -330.02706 0 1479700 -330.02706 -330.02706 1.1228333 3.1056838 0.67103768 -0.40822158 -330.02706 0 1479800 -330.02706 -330.02706 0.0375209 -0.14588391 0.061647577 0.19679903 -330.02706 0 1479900 -330.02706 -330.02706 -0.042234677 -0.021600103 -0.041210689 -0.063893238 -330.02706 0 1480000 -330.02706 -330.02706 -0.0022766611 0.0051822219 0.0017214956 -0.013733701 -330.02706 0 1480039 -330.02706 -330.02706 5.2636679e-05 1.7252517e-05 7.4095153e-05 6.6562367e-05 -330.02706 0 Loop time of 0.714822 on 1 procs for 610 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 = -330.025459695 -330.027061802 -330.027061802 Force two-norm initial, final = 0.613416 2.59172e-07 Force max component initial, final = 0.582686 9.18978e-08 Final line search alpha, max atom move = 1 9.18978e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55649 | 0.55649 | 0.55649 | 0.0 | 77.85 Neigh | 0.061506 | 0.061506 | 0.061506 | 0.0 | 8.60 Comm | 0.030076 | 0.030076 | 0.030076 | 0.0 | 4.21 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06597 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 81 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 : 1480039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480039 -330.06944 -330.06944 -216.52781 43.273693 -97.122968 -595.73416 -330.06944 0 1480100 -330.07197 -330.07197 -13.397692 6.6015234 -39.322043 -7.4725566 -330.07197 0 1480200 -330.07202 -330.07202 -0.091177304 0.68480676 -0.64410441 -0.31423426 -330.07202 0 1480300 -330.07202 -330.07202 -0.014019268 0.77006524 -0.56890035 -0.24322269 -330.07202 0 1480400 -330.07202 -330.07202 0.0066934147 0.0064024506 0.0071860537 0.0064917399 -330.07202 0 1480500 -330.07202 -330.07202 8.1524711e-06 0.00013290955 -1.0888308e-05 -9.7563831e-05 -330.07202 0 1480600 -330.07202 -330.07202 4.9926167e-08 -2.8148054e-07 -4.8631192e-07 9.1757096e-07 -330.07202 0 1480661 -330.07202 -330.07202 1.1582114e-08 -6.405028e-08 5.2592213e-08 4.620441e-08 -330.07202 0 Loop time of 0.706617 on 1 procs for 622 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.069436337 -330.072024926 -330.072024926 Force two-norm initial, final = 0.777497 1.19445e-10 Force max component initial, final = 0.73886 7.94149e-11 Final line search alpha, max atom move = 1 7.94149e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57419 | 0.57419 | 0.57419 | 0.0 | 81.26 Neigh | 0.049385 | 0.049385 | 0.049385 | 0.0 | 6.99 Comm | 0.017703 | 0.017703 | 0.017703 | 0.0 | 2.51 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.06456 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480661 -330.12145 -330.12145 -251.34429 62.320559 -114.41597 -701.93746 -330.12145 0 1480700 -330.12492 -330.12492 3.4748176 6.1016113 -4.6859493 9.0087909 -330.12492 0 1480800 -330.12504 -330.12504 3.7102789 -0.64490173 6.6564405 5.1192977 -330.12504 0 1480900 -330.12504 -330.12504 -0.32445794 -0.25641145 -0.19020973 -0.52675265 -330.12504 0 1481000 -330.12504 -330.12504 -0.28873796 0.079615005 -0.16655952 -0.77926935 -330.12504 0 1481100 -330.12504 -330.12504 0.060071369 0.076377782 0.064159002 0.039677324 -330.12504 0 1481200 -330.12504 -330.12504 0.021734306 0.0017849704 0.0043953065 0.059022642 -330.12504 0 1481235 -330.12504 -330.12504 -0.052969792 -0.071259362 -0.081034155 -0.0066158585 -330.12504 0 Loop time of 0.667906 on 1 procs for 574 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 = -330.121448973 -330.12503937 -330.12503937 Force two-norm initial, final = 0.916219 0.000145281 Force max component initial, final = 0.870415 0.000100466 Final line search alpha, max atom move = 1 0.000100466 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56909 | 0.56909 | 0.56909 | 0.0 | 85.20 Neigh | 0.035327 | 0.035327 | 0.035327 | 0.0 | 5.29 Comm | 0.016087 | 0.016087 | 0.016087 | 0.0 | 2.41 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.04671 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481235 -330.17883 -330.17883 -268.09241 85.415994 -122.42825 -767.26496 -330.17883 0 1481300 -330.1832 -330.1832 -1.7081832 13.166671 -19.236287 0.94506721 -330.1832 0 1481400 -330.1833 -330.1833 -10.237047 -7.4036019 -11.99278 -11.314759 -330.1833 0 1481500 -330.1833 -330.1833 -0.60721917 -0.96107982 -0.06524626 -0.79533142 -330.1833 0 1481600 -330.1833 -330.1833 0.30473918 -0.45216651 1.0588686 0.30751542 -330.1833 0 1481700 -330.1833 -330.1833 0.13538218 0.24004841 0.10823422 0.057863899 -330.1833 0 1481800 -330.1833 -330.1833 -0.021396135 -0.022288464 -0.049062224 0.0071622829 -330.1833 0 1481900 -330.1833 -330.1833 -0.032065502 -0.0099789404 -0.01845403 -0.067763534 -330.1833 0 1482000 -330.1833 -330.1833 -0.0026353928 -0.021094263 0.012148221 0.0010398636 -330.1833 0 1482100 -330.1833 -330.1833 0.004533891 0.0015816581 0.0082588662 0.0037611486 -330.1833 0 1482200 -330.1833 -330.1833 4.2918594e-05 0.00023750946 -0.00018621889 7.7465214e-05 -330.1833 0 1482226 -330.1833 -330.1833 0.00020885828 0.00018238362 0.00082875536 -0.00038456414 -330.1833 0 Loop time of 1.2822 on 1 procs for 991 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 = -330.178832746 -330.183304387 -330.183304387 Force two-norm initial, final = 1.003 1.16952e-06 Force max component initial, final = 0.951227 1.02727e-06 Final line search alpha, max atom move = 1 1.02727e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 83.32 Neigh | 0.052207 | 0.052207 | 0.052207 | 0.0 | 4.07 Comm | 0.056973 | 0.056973 | 0.056973 | 0.0 | 4.44 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.08 Other | | 0.1034 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 92 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 : 1482226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482226 -330.23761 -330.23761 -272.29052 96.434206 -127.62765 -785.67811 -330.23761 0 1482300 -330.2424 -330.2424 5.4185658 -40.467633 50.02041 6.7029204 -330.2424 0 1482400 -330.24247 -330.24247 -1.6525325 -3.5303604 1.7863365 -3.2135735 -330.24247 0 1482500 -330.24247 -330.24247 -1.3717656 -2.2529823 0.45587559 -2.3181902 -330.24247 0 1482600 -330.24247 -330.24247 0.14547759 0.39836632 -0.36114866 0.39921512 -330.24247 0 1482700 -330.24247 -330.24247 0.063042794 0.074249025 0.032308641 0.082570715 -330.24247 0 1482800 -330.24247 -330.24247 0.084434907 0.10905447 0.077675204 0.066575044 -330.24247 0 1482900 -330.24247 -330.24247 0.079755094 0.11554766 0.076962142 0.046755483 -330.24247 0 1483000 -330.24247 -330.24247 0.2764046 0.25269916 0.23178294 0.34473172 -330.24247 0 1483082 -330.24247 -330.24247 -0.0030098386 -0.0040494198 -0.015332505 0.010352409 -330.24247 0 Loop time of 0.965904 on 1 procs for 856 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 = -330.237608929 -330.242469328 -330.242469328 Force two-norm initial, final = 1.02938 2.89109e-05 Force max component initial, final = 0.973831 1.90013e-05 Final line search alpha, max atom move = 1 1.90013e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81155 | 0.81155 | 0.81155 | 0.0 | 84.02 Neigh | 0.065122 | 0.065122 | 0.065122 | 0.0 | 6.74 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.39 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.06511 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483082 -330.29199 -330.29199 -256.33656 94.285326 -126.083 -737.21201 -330.29199 0 1483100 -330.29597 -330.29597 -65.829337 -149.27227 -77.505022 29.289278 -330.29597 0 1483200 -330.29655 -330.29655 6.2646974 -5.9005501 -1.0584789 25.753121 -330.29655 0 1483300 -330.29658 -330.29658 -0.088087234 0.31543897 0.56217167 -1.1418723 -330.29658 0 1483400 -330.29658 -330.29658 -0.3702011 -0.10247197 -0.82539718 -0.18273414 -330.29658 0 1483500 -330.29658 -330.29658 0.013539665 0.020668993 0.0097060209 0.010243982 -330.29658 0 1483600 -330.29658 -330.29658 0.00016701729 0.00075418373 -0.00015487564 -9.8256204e-05 -330.29658 0 1483700 -330.29658 -330.29658 2.0407277e-06 9.8683015e-07 -9.7394854e-07 6.1093014e-06 -330.29658 0 1483800 -330.29658 -330.29658 2.1213433e-07 9.7098698e-07 1.0730753e-06 -1.4076593e-06 -330.29658 0 1483900 -330.29658 -330.29658 1.0827358e-08 1.1834686e-08 1.1511057e-08 9.1363315e-09 -330.29658 0 1483937 -330.29658 -330.29658 -1.5716458e-08 -1.0150317e-08 -1.3999968e-08 -2.299909e-08 -330.29658 0 Loop time of 0.864086 on 1 procs for 855 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 = -330.291988267 -330.296577872 -330.296577872 Force two-norm initial, final = 0.968827 3.68488e-11 Force max component initial, final = 0.913561 2.85068e-11 Final line search alpha, max atom move = 1 2.85068e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67994 | 0.67994 | 0.67994 | 0.0 | 78.69 Neigh | 0.093835 | 0.093835 | 0.093835 | 0.0 | 10.86 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 2.43 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Other | | 0.06828 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 109 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 : 1483937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483937 -330.33486 -330.33486 -211.49527 85.238268 -112.51176 -607.21233 -330.33486 0 1484000 -330.3382 -330.3382 -1.076807 -0.87315723 -2.8757168 0.51845316 -330.3382 0 1484100 -330.33828 -330.33828 2.4868758 2.2432488 3.0137473 2.2036313 -330.33828 0 1484200 -330.33829 -330.33829 -0.034621292 0.34066191 -0.21656893 -0.22795686 -330.33829 0 1484300 -330.33829 -330.33829 0.032383133 0.03904292 0.15016809 -0.092061614 -330.33829 0 1484400 -330.33829 -330.33829 -0.098931017 -0.14161068 -0.099363494 -0.055818879 -330.33829 0 1484489 -330.33829 -330.33829 0.054395399 0.019062195 0.076584285 0.067539716 -330.33829 0 Loop time of 0.439215 on 1 procs for 552 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334856085 -330.338285597 -330.338285597 Force two-norm initial, final = 0.802235 0.000130962 Force max component initial, final = 0.752306 9.4876e-05 Final line search alpha, max atom move = 1 9.4876e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35717 | 0.35717 | 0.35717 | 0.0 | 81.32 Neigh | 0.029475 | 0.029475 | 0.029475 | 0.0 | 6.71 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 3.10 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.12 Other | | 0.03831 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1484489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484489 -330.35834 -330.35834 -126.87499 74.846285 -84.163692 -371.30757 -330.35834 0 1484500 -330.35959 -330.35959 -80.393743 41.58221 -169.12485 -113.63859 -330.35959 0 1484600 -330.35987 -330.35987 2.5675328 2.0791538 2.4142628 3.2091817 -330.35987 0 1484700 -330.35988 -330.35988 -2.8176075 -0.78730731 -5.9462583 -1.719257 -330.35988 0 1484800 -330.35988 -330.35988 -0.71721308 0.68516332 -1.4534308 -1.3833718 -330.35988 0 1484900 -330.35988 -330.35988 0.20174495 -0.041433225 0.52383366 0.12283441 -330.35988 0 1485000 -330.35988 -330.35988 0.099284085 0.19023379 0.03996925 0.067649217 -330.35988 0 1485100 -330.35988 -330.35988 0.0095453249 -0.0035226448 -0.00092329476 0.033081914 -330.35988 0 1485200 -330.35988 -330.35988 0.065659253 0.054672091 0.079435319 0.062870349 -330.35988 0 1485300 -330.35988 -330.35988 0.00010462077 -0.00050203802 6.9015911e-05 0.00074688443 -330.35988 0 1485319 -330.35988 -330.35988 -0.00090817614 -0.00048627791 -0.0014142937 -0.00082395682 -330.35988 0 Loop time of 1.02365 on 1 procs for 830 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 = -330.358338582 -330.359877789 -330.359877789 Force two-norm initial, final = 0.500395 2.12387e-06 Force max component initial, final = 0.459953 1.75188e-06 Final line search alpha, max atom move = 1 1.75188e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77457 | 0.77457 | 0.77457 | 0.0 | 75.67 Neigh | 0.030963 | 0.030963 | 0.030963 | 0.0 | 3.02 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 3.55 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.08 Other | | 0.1808 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485319 -330.35613 -330.35613 31.011602 90.925832 -37.063096 39.172068 -330.35613 0 1485400 -330.35639 -330.35639 3.3137165 0.88763043 -6.519956 15.573475 -330.35639 0 1485500 -330.35639 -330.35639 0.92719129 2.0973874 0.34642589 0.33776059 -330.35639 0 1485600 -330.35639 -330.35639 0.96793097 2.5372944 1.5864105 -1.219912 -330.35639 0 1485700 -330.35639 -330.35639 -1.5927219 -1.3184658 -2.055264 -1.4044358 -330.35639 0 1485800 -330.35639 -330.35639 0.096865957 0.012814995 0.16341343 0.11436945 -330.35639 0 1485900 -330.35639 -330.35639 0.11687342 0.16508959 0.25039472 -0.064864045 -330.35639 0 1486000 -330.35639 -330.35639 0.23836253 0.34901508 -0.16269632 0.52876883 -330.35639 0 1486100 -330.35639 -330.35639 -0.098542004 -0.40683046 0.05239726 0.058807191 -330.35639 0 1486162 -330.35639 -330.35639 0.058550779 0.086617958 0.038680347 0.050354031 -330.35639 0 Loop time of 1.09364 on 1 procs for 843 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 = -330.356133167 -330.356394913 -330.356394913 Force two-norm initial, final = 0.143172 0.000136475 Force max component initial, final = 0.11262 0.000107277 Final line search alpha, max atom move = 1 0.000107277 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95288 | 0.95288 | 0.95288 | 0.0 | 87.13 Neigh | 0.041528 | 0.041528 | 0.041528 | 0.0 | 3.80 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 3.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.08 Other | | 0.06337 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486162 -330.32457 -330.32457 246.23315 127.87857 13.330868 597.49002 -330.32457 0 1486200 -330.32732 -330.32732 34.891195 121.13998 -23.152841 6.6864466 -330.32732 0 1486300 -330.32743 -330.32743 -1.0861461 -0.92636256 -0.26231003 -2.0697658 -330.32743 0 1486400 -330.32743 -330.32743 -1.9540392 -0.41860676 -2.8287714 -2.6147394 -330.32743 0 1486500 -330.32743 -330.32743 -1.3586834 0.046923303 -1.9716747 -2.1512987 -330.32743 0 1486600 -330.32743 -330.32743 -0.070280012 -0.18374564 0.078522215 -0.10561661 -330.32743 0 1486700 -330.32743 -330.32743 -0.038707611 0.021524758 -0.047854174 -0.089793418 -330.32743 0 1486800 -330.32743 -330.32743 -0.0099568297 -0.020704824 0.054464232 -0.063629898 -330.32743 0 1486900 -330.32743 -330.32743 -0.0012906725 -0.010687528 -0.0033249228 0.010140433 -330.32743 0 1487000 -330.32743 -330.32743 -0.00032280106 -0.00053780384 -0.00031210508 -0.00011849426 -330.32743 0 1487100 -330.32743 -330.32743 -3.6372426e-05 -3.8017183e-05 -2.3410629e-05 -4.7689467e-05 -330.32743 0 1487200 -330.32743 -330.32743 3.4084054e-08 3.4460308e-08 7.1698723e-07 -6.4919538e-07 -330.32743 0 1487227 -330.32743 -330.32743 7.0190126e-08 2.1582277e-07 -1.8651855e-07 1.8126616e-07 -330.32743 0 Loop time of 1.15359 on 1 procs for 1065 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 = -330.32457126 -330.327431834 -330.327431834 Force two-norm initial, final = 0.786872 4.21335e-10 Force max component initial, final = 0.740065 2.67389e-10 Final line search alpha, max atom move = 1 2.67389e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 88.11 Neigh | 0.022225 | 0.022225 | 0.022225 | 0.0 | 1.93 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 2.37 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.10 Other | | 0.08623 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1487227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487227 -330.27067 -330.27067 349.12957 87.258521 41.065612 919.06459 -330.27067 0 1487300 -330.27659 -330.27659 -1.6071326 0.49783923 -2.6421999 -2.6770372 -330.27659 0 1487400 -330.2767 -330.2767 3.0469201 2.5366464 0.89659811 5.7075157 -330.2767 0 1487500 -330.2767 -330.2767 0.027287304 0.045785018 0.17038012 -0.13430322 -330.2767 0 1487600 -330.2767 -330.2767 -0.063252709 0.0062842812 -0.049526189 -0.14651622 -330.2767 0 1487700 -330.2767 -330.2767 -0.064542328 -0.074378372 -0.10686608 -0.012382529 -330.2767 0 1487792 -330.2767 -330.2767 -0.013994148 -0.0107568 -0.0028204112 -0.028405232 -330.2767 0 Loop time of 0.548463 on 1 procs for 565 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 = -330.270670771 -330.276697436 -330.276697436 Force two-norm initial, final = 1.19024 4.26928e-05 Force max component initial, final = 1.13859 3.51829e-05 Final line search alpha, max atom move = 1 3.51829e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45326 | 0.45326 | 0.45326 | 0.0 | 82.64 Neigh | 0.030274 | 0.030274 | 0.030274 | 0.0 | 5.52 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 2.93 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.11 Other | | 0.04818 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1487792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487792 -330.2033 -330.2033 378.61712 17.23828 50.685952 1067.9271 -330.2033 0 1487800 -330.20948 -330.20948 -50.087179 -217.45545 420.25556 -353.06165 -330.20948 0 1487900 -330.21108 -330.21108 0.68039263 0.669444 0.20677711 1.1649568 -330.21108 0 1488000 -330.21109 -330.21109 1.4377286 2.9426037 1.2502025 0.12037963 -330.21109 0 1488100 -330.21109 -330.21109 -0.11276006 -0.10650149 -0.35728193 0.12550323 -330.21109 0 1488200 -330.21109 -330.21109 -0.078909774 -0.085955455 -0.050246876 -0.10052699 -330.21109 0 1488300 -330.21109 -330.21109 -0.0031795923 -0.0077960899 -0.0031980702 0.0014553832 -330.21109 0 1488345 -330.21109 -330.21109 0.011140186 0.0097843757 0.01381657 0.0098196116 -330.21109 0 Loop time of 0.568724 on 1 procs for 553 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 = -330.203302329 -330.211086885 -330.211086885 Force two-norm initial, final = 1.37772 2.64743e-05 Force max component initial, final = 1.32333 1.71252e-05 Final line search alpha, max atom move = 1 1.71252e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44879 | 0.44879 | 0.44879 | 0.0 | 78.91 Neigh | 0.054777 | 0.054777 | 0.054777 | 0.0 | 9.63 Comm | 0.016611 | 0.016611 | 0.016611 | 0.0 | 2.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.04783 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488345 -330.12941 -330.12941 379.571 -38.030157 56.912548 1119.8306 -330.12941 0 1488400 -330.13744 -330.13744 4.9884482 -0.1969168 -7.5556413 22.717903 -330.13744 0 1488500 -330.13766 -330.13766 -2.1475985 1.0283874 -2.8955812 -4.5756017 -330.13766 0 1488600 -330.13767 -330.13767 -0.79552084 -2.0857594 1.1898782 -1.4906812 -330.13767 0 1488700 -330.13767 -330.13767 -0.055731609 -0.2126087 -0.62648206 0.67189593 -330.13767 0 1488800 -330.13767 -330.13767 0.53339326 1.3441325 -0.37585604 0.63190336 -330.13767 0 1488900 -330.13767 -330.13767 0.029217786 -0.019394935 0.022668715 0.08437958 -330.13767 0 1489000 -330.13767 -330.13767 0.029009578 0.036290745 0.041352985 0.0093850037 -330.13767 0 1489100 -330.13767 -330.13767 -0.0061845767 -0.0048991881 -0.006136466 -0.0075180761 -330.13767 0 1489173 -330.13767 -330.13767 5.5647387e-05 4.1361997e-05 4.2668894e-05 8.291127e-05 -330.13767 0 Loop time of 1.29219 on 1 procs for 828 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 = -330.129411848 -330.137668978 -330.137668978 Force two-norm initial, final = 1.4448 1.26574e-07 Force max component initial, final = 1.388 1.02742e-07 Final line search alpha, max atom move = 1 1.02742e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 81.37 Neigh | 0.06422 | 0.06422 | 0.06422 | 0.0 | 4.97 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 8.55 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.07 Other | | 0.06491 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 107 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 : 1489173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489173 -330.05484 -330.05484 364.08003 -70.648418 57.369244 1105.5193 -330.05484 0 1489200 -330.0624 -330.0624 15.654975 20.210569 14.136305 12.618052 -330.0624 0 1489300 -330.06267 -330.06267 1.6497052 -2.9043267 3.3676148 4.4858275 -330.06267 0 1489400 -330.06267 -330.06267 0.78161688 0.95434156 -0.23303281 1.6235419 -330.06267 0 1489500 -330.06267 -330.06267 0.80250048 0.67773998 -0.06562651 1.795388 -330.06267 0 1489600 -330.06267 -330.06267 0.012981577 -0.018048296 0.083862614 -0.026869586 -330.06267 0 1489643 -330.06267 -330.06267 0.0096545537 0.060673968 0.008856384 -0.04056669 -330.06267 0 Loop time of 0.835799 on 1 procs for 470 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.054837176 -330.062673951 -330.062673951 Force two-norm initial, final = 1.4275 9.18778e-05 Force max component initial, final = 1.37063 7.52627e-05 Final line search alpha, max atom move = 1 7.52627e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67184 | 0.67184 | 0.67184 | 0.0 | 80.38 Neigh | 0.066033 | 0.066033 | 0.066033 | 0.0 | 7.90 Comm | 0.061215 | 0.061215 | 0.061215 | 0.0 | 7.32 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.06 Other | | 0.03616 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489643 -329.98419 -329.98419 351.19748 -68.432895 65.83184 1056.1935 -329.98419 0 1489700 -329.99094 -329.99094 -32.712083 -41.102717 -35.699915 -21.333617 -329.99094 0 1489800 -329.9911 -329.9911 1.0786583 1.0780128 -12.429109 14.587071 -329.9911 0 1489900 -329.99111 -329.99111 -0.59590768 -0.1565387 -2.4051802 0.77399588 -329.99111 0 1490000 -329.99111 -329.99111 0.21123936 0.075963403 0.31018345 0.24757122 -329.99111 0 1490100 -329.99111 -329.99111 -4.4422528e-05 -0.00055578322 0.0020836847 -0.001661169 -329.99111 0 1490200 -329.99111 -329.99111 3.5694575e-05 4.9841783e-05 8.2640405e-05 -2.5398463e-05 -329.99111 0 1490232 -329.99111 -329.99111 -6.6797452e-06 7.5990753e-05 3.2908479e-05 -0.00012893847 -329.99111 0 Loop time of 0.659352 on 1 procs for 589 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 = -329.984193541 -329.991105284 -329.991105284 Force two-norm initial, final = 1.3631 2.2118e-07 Force max component initial, final = 1.30982 1.59872e-07 Final line search alpha, max atom move = 1 1.59872e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50998 | 0.50998 | 0.50998 | 0.0 | 77.35 Neigh | 0.078317 | 0.078317 | 0.078317 | 0.0 | 11.88 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.67 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.10 Other | | 0.05261 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490232 -329.92104 -329.92104 322.33036 -59.779159 65.200476 961.56975 -329.92104 0 1490300 -329.92657 -329.92657 1.7585882 -4.7986309 12.552571 -2.4781753 -329.92657 0 1490400 -329.92666 -329.92666 -0.3498701 -0.60561806 0.67027989 -1.1142721 -329.92666 0 1490500 -329.92666 -329.92666 -0.11588536 -0.19787623 -0.024504881 -0.12527498 -329.92666 0 1490600 -329.92666 -329.92666 0.0043454934 -0.0070393732 0.023212602 -0.0031367486 -329.92666 0 1490700 -329.92666 -329.92666 -0.010750197 -0.0081206905 -0.023407554 -0.00072234712 -329.92666 0 1490800 -329.92666 -329.92666 0.00059262028 0.00040798249 -0.00084977532 0.0022196537 -329.92666 0 1490801 -329.92666 -329.92666 -0.0096528131 -0.0097815325 -0.011108757 -0.0080681504 -329.92666 0 Loop time of 0.687322 on 1 procs for 569 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 = -329.921043249 -329.926657762 -329.926657762 Force two-norm initial, final = 1.24034 2.13645e-05 Force max component initial, final = 1.1928 1.37833e-05 Final line search alpha, max atom move = 1 1.37833e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59553 | 0.59553 | 0.59553 | 0.0 | 86.64 Neigh | 0.028155 | 0.028155 | 0.028155 | 0.0 | 4.10 Comm | 0.021264 | 0.021264 | 0.021264 | 0.0 | 3.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.08 Other | | 0.0417 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1490801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490801 -329.8672 -329.8672 284.84579 -50.357626 64.519535 840.37546 -329.8672 0 1490900 -329.87134 -329.87134 -8.424847 -10.440719 -0.60688881 -14.226933 -329.87134 0 1491000 -329.87136 -329.87136 -0.31239771 -0.15589288 -0.49840831 -0.28289193 -329.87136 0 1491100 -329.87136 -329.87136 0.14996072 0.020417917 0.17211896 0.25734528 -329.87136 0 1491200 -329.87136 -329.87136 -0.01920629 0.019660942 -0.048892685 -0.028387126 -329.87136 0 1491300 -329.87136 -329.87136 -0.015268688 -0.010739211 -0.019732279 -0.015334574 -329.87136 0 1491400 -329.87136 -329.87136 -0.00026634386 -0.0016766918 -0.00025023144 0.0011278917 -329.87136 0 1491500 -329.87136 -329.87136 4.0764937e-05 4.2032684e-05 2.3990548e-05 5.6271581e-05 -329.87136 0 1491600 -329.87136 -329.87136 -1.9219097e-08 -2.0867761e-07 -5.0019268e-08 2.0103959e-07 -329.87136 0 1491654 -329.87136 -329.87136 2.7957151e-09 -1.3963191e-09 -2.0115506e-10 9.9846193e-09 -329.87136 0 Loop time of 0.736494 on 1 procs for 853 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 = -329.867198759 -329.871364838 -329.871364838 Force two-norm initial, final = 1.08347 1.55157e-11 Force max component initial, final = 1.04272 1.23874e-11 Final line search alpha, max atom move = 1 1.23874e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62319 | 0.62319 | 0.62319 | 0.0 | 84.62 Neigh | 0.029504 | 0.029504 | 0.029504 | 0.0 | 4.01 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 2.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.11 Other | | 0.06217 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491654 -329.82314 -329.82314 230.1926 -51.976959 52.201014 690.35376 -329.82314 0 1491700 -329.82585 -329.82585 -9.0350529 1.5683727 -21.288337 -7.3851943 -329.82585 0 1491800 -329.82592 -329.82592 -3.5393452 0.83426449 -1.7159165 -9.7363835 -329.82592 0 1491900 -329.82593 -329.82593 -0.8048391 -0.072533035 -0.021013549 -2.3209707 -329.82593 0 1492000 -329.82593 -329.82593 -0.25006192 -0.55492991 -0.35448945 0.15923361 -329.82593 0 1492100 -329.82593 -329.82593 0.0073132195 -0.027499727 0.02226515 0.027174236 -329.82593 0 1492200 -329.82593 -329.82593 0.00081823209 -0.00033991902 0.00051324734 0.0022813679 -329.82593 0 1492300 -329.82593 -329.82593 -2.7755364e-07 -2.2977161e-06 2.8679101e-07 1.1782641e-06 -329.82593 0 1492400 -329.82593 -329.82593 -1.0775688e-07 -3.1871833e-07 7.2413197e-08 -7.6965518e-08 -329.82593 0 1492440 -329.82593 -329.82593 -1.229585e-08 -2.3219144e-08 -2.2123787e-08 8.4553809e-09 -329.82593 0 Loop time of 0.697446 on 1 procs for 786 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 = -329.823140642 -329.825925804 -329.825925804 Force two-norm initial, final = 0.890409 6.79806e-11 Force max component initial, final = 0.856777 2.88252e-11 Final line search alpha, max atom move = 1 2.88252e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59312 | 0.59312 | 0.59312 | 0.0 | 85.04 Neigh | 0.024843 | 0.024843 | 0.024843 | 0.0 | 3.56 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.11 Other | | 0.05814 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492440 -329.78887 -329.78887 176.33617 -39.18901 39.665693 528.53183 -329.78887 0 1492500 -329.79049 -329.79049 12.906318 27.261184 -7.7235147 19.181284 -329.79049 0 1492600 -329.7905 -329.7905 0.55927819 0.48261422 0.67488964 0.52033071 -329.7905 0 1492700 -329.7905 -329.7905 -0.36760926 0.046522231 -0.61346508 -0.53588494 -329.7905 0 1492800 -329.7905 -329.7905 -0.033701262 0.014769731 0.092074118 -0.20794763 -329.7905 0 1492900 -329.7905 -329.7905 0.18399884 0.095830318 0.30655295 0.14961326 -329.7905 0 1493000 -329.7905 -329.7905 -0.056813942 -0.046433913 0.055622076 -0.17962999 -329.7905 0 1493100 -329.7905 -329.7905 0.0084158592 0.016292044 0.0096744894 -0.00071895614 -329.7905 0 1493200 -329.7905 -329.7905 -0.00060825313 0.0013676174 -0.0056086101 0.0024162333 -329.7905 0 1493300 -329.7905 -329.7905 -3.3111122e-07 -8.297939e-05 5.1515976e-05 3.047008e-05 -329.7905 0 1493400 -329.7905 -329.7905 3.17386e-07 4.0455494e-07 2.0424038e-08 5.2717903e-07 -329.7905 0 1493469 -329.7905 -329.7905 -4.3483857e-08 6.5133069e-08 -8.6307599e-08 -1.0927704e-07 -329.7905 0 Loop time of 0.85706 on 1 procs for 1029 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 = -329.788870832 -329.790504594 -329.790504594 Force two-norm initial, final = 0.681342 2.16127e-10 Force max component initial, final = 0.656074 1.35638e-10 Final line search alpha, max atom move = 1 1.35638e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70584 | 0.70584 | 0.70584 | 0.0 | 82.36 Neigh | 0.019807 | 0.019807 | 0.019807 | 0.0 | 2.31 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.79 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.11 Other | | 0.1063 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1493469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493469 -329.76473 -329.76473 129.0444 -9.1723546 28.518817 367.78675 -329.76473 0 1493500 -329.76549 -329.76549 -1.7528908 1.0192851 -0.034982387 -6.242975 -329.76549 0 1493600 -329.76552 -329.76552 -0.56404109 -0.90152617 -1.765636 0.97503894 -329.76552 0 1493700 -329.76552 -329.76552 -0.23780943 0.61250593 -1.2364169 -0.08951732 -329.76552 0 1493800 -329.76552 -329.76552 0.15549763 0.28106284 0.072203273 0.11322677 -329.76552 0 1493900 -329.76552 -329.76552 -0.028919334 0.067594922 -0.076487637 -0.077865286 -329.76552 0 1494000 -329.76552 -329.76552 8.1722521e-05 0.00027280719 0.00028372063 -0.00031136026 -329.76552 0 1494100 -329.76552 -329.76552 5.7941743e-06 1.473508e-05 1.2612429e-05 -9.9649859e-06 -329.76552 0 1494200 -329.76552 -329.76552 8.5115535e-08 1.4496617e-07 1.4820864e-07 -3.7828205e-08 -329.76552 0 1494205 -329.76552 -329.76552 -1.3026667e-06 -1.3463369e-06 -1.3350093e-06 -1.226654e-06 -329.76552 0 Loop time of 0.539173 on 1 procs for 736 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 = -329.764726256 -329.765522068 -329.765522068 Force two-norm initial, final = 0.472964 2.80889e-09 Force max component initial, final = 0.456608 1.67172e-09 Final line search alpha, max atom move = 1 1.67172e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46062 | 0.46062 | 0.46062 | 0.0 | 85.43 Neigh | 0.011683 | 0.011683 | 0.011683 | 0.0 | 2.17 Comm | 0.016142 | 0.016142 | 0.016142 | 0.0 | 2.99 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.04994 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1494205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494205 -329.75147 -329.75147 76.956281 12.003167 16.037332 202.82835 -329.75147 0 1494300 -329.75172 -329.75172 0.57529281 0.81440022 1.9508635 -1.0393853 -329.75172 0 1494400 -329.75172 -329.75172 1.4344668 0.11635764 2.3309608 1.856082 -329.75172 0 1494500 -329.75172 -329.75172 -0.25532495 -0.13726427 -0.15137314 -0.47733745 -329.75172 0 1494600 -329.75172 -329.75172 0.038004052 -0.0023272177 0.12652323 -0.010183858 -329.75172 0 1494700 -329.75172 -329.75172 -0.051300683 0.011142561 -0.12896011 -0.036084498 -329.75172 0 1494800 -329.75172 -329.75172 0.0045344693 -0.030185567 0.026490868 0.017298106 -329.75172 0 1494900 -329.75172 -329.75172 0.00010061948 0.0028267121 -0.0012467227 -0.001278131 -329.75172 0 1495000 -329.75172 -329.75172 -8.6247214e-07 -9.2615977e-07 -9.3425621e-07 -7.2700045e-07 -329.75172 0 1495061 -329.75172 -329.75172 -8.4059428e-08 -8.359365e-08 -1.1510172e-07 -5.3482915e-08 -329.75172 0 Loop time of 0.714204 on 1 procs for 856 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.751468599 -329.751718801 -329.751718801 Force two-norm initial, final = 0.261348 1.961e-10 Force max component initial, final = 0.25184 1.42926e-10 Final line search alpha, max atom move = 1 1.42926e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59815 | 0.59815 | 0.59815 | 0.0 | 83.75 Neigh | 0.029925 | 0.029925 | 0.029925 | 0.0 | 4.19 Comm | 0.020274 | 0.020274 | 0.020274 | 0.0 | 2.84 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.12 Other | | 0.06486 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1495061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495061 -329.74961 -329.74961 12.694077 4.1132259 3.0496628 30.919341 -329.74961 0 1495100 -329.74963 -329.74963 -3.4529642 -5.7298528 -5.5861263 0.9570864 -329.74963 0 1495200 -329.74963 -329.74963 -0.56359574 0.22889846 -0.72375997 -1.1959257 -329.74963 0 1495300 -329.74963 -329.74963 -0.28110599 -0.21408918 0.025807601 -0.6550364 -329.74963 0 1495400 -329.74963 -329.74963 -0.19301204 0.065667885 -0.21213841 -0.4325656 -329.74963 0 1495500 -329.74963 -329.74963 0.00028523526 -0.0028031452 0.0049861554 -0.0013273044 -329.74963 0 1495600 -329.74963 -329.74963 1.6197539e-05 -3.5364654e-05 9.2122495e-05 -8.1652255e-06 -329.74963 0 1495700 -329.74963 -329.74963 -3.8297027e-08 -4.0968615e-06 7.3719066e-06 -3.3899362e-06 -329.74963 0 1495800 -329.74963 -329.74963 2.6054874e-08 -6.4144755e-07 6.4367094e-07 7.594123e-08 -329.74963 0 1495859 -329.74963 -329.74963 3.4412041e-08 3.5280894e-08 3.3794158e-08 3.4161069e-08 -329.74963 0 Loop time of 0.757328 on 1 procs for 798 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 = -329.749614454 -329.749633411 -329.749633411 Force two-norm initial, final = 0.0427601 7.528e-11 Force max component initial, final = 0.0383933 4.38096e-11 Final line search alpha, max atom move = 1 4.38096e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64683 | 0.64683 | 0.64683 | 0.0 | 85.41 Neigh | 0.0051215 | 0.0051215 | 0.0051215 | 0.0 | 0.68 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.02 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.10 Other | | 0.08162 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495859 -329.75915 -329.75915 -52.953922 -10.627511 -9.9200265 -138.31423 -329.75915 0 1495900 -329.75928 -329.75928 -2.3548185 5.8797052 -13.09481 0.15064944 -329.75928 0 1496000 -329.75928 -329.75928 -0.66635941 0.27080907 -1.5626032 -0.70728407 -329.75928 0 1496100 -329.75928 -329.75928 -0.31629642 -0.10855685 -0.75593844 -0.084393966 -329.75928 0 1496200 -329.75928 -329.75928 -0.098169945 0.059468324 0.13563836 -0.48961652 -329.75928 0 1496300 -329.75928 -329.75928 -0.16887095 -0.13507185 -0.073198373 -0.29834262 -329.75928 0 1496400 -329.75928 -329.75928 0.1172749 0.13393852 0.12880694 0.089079239 -329.75928 0 1496500 -329.75928 -329.75928 -0.00045059065 -0.0023729256 -0.0049038774 0.0059250311 -329.75928 0 1496547 -329.75928 -329.75928 -0.030480539 -0.025998118 -0.031971251 -0.033472248 -329.75928 0 Loop time of 0.760475 on 1 procs for 688 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 = -329.759147383 -329.759283861 -329.759283861 Force two-norm initial, final = 0.179393 6.61153e-05 Force max component initial, final = 0.17175 4.15639e-05 Final line search alpha, max atom move = 1 4.15639e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62672 | 0.62672 | 0.62672 | 0.0 | 82.41 Neigh | 0.047138 | 0.047138 | 0.047138 | 0.0 | 6.20 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 2.62 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06584 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496547 -329.77959 -329.77959 -106.56424 0.23036931 -21.979915 -297.94319 -329.77959 0 1496600 -329.78015 -329.78015 -3.7609905 3.2806486 -7.4361758 -7.1274442 -329.78015 0 1496700 -329.78016 -329.78016 1.3843219 1.2900639 3.3148384 -0.45193667 -329.78016 0 1496800 -329.78016 -329.78016 1.4400465 2.5440053 2.7603207 -0.98418636 -329.78016 0 1496900 -329.78016 -329.78016 -0.31128339 -1.0017932 -1.8868386 1.9547816 -329.78016 0 1497000 -329.78016 -329.78016 -0.12436758 -0.067206546 -0.15192945 -0.15396675 -329.78016 0 1497100 -329.78016 -329.78016 0.008437843 0.056709937 -0.029281038 -0.0021153702 -329.78016 0 1497200 -329.78016 -329.78016 0.0041913517 0.043512307 -0.019837314 -0.011100937 -329.78016 0 1497300 -329.78016 -329.78016 0.0021255948 0.0022065961 0.0020869659 0.0020832222 -329.78016 0 1497400 -329.78016 -329.78016 0.00049913226 -0.0011354848 0.0025286428 0.0001042388 -329.78016 0 1497500 -329.78016 -329.78016 0.0029327606 0.0044409742 0.0021186194 0.0022386882 -329.78016 0 1497600 -329.78016 -329.78016 0.00017414307 0.00035031214 0.00012876172 4.3355352e-05 -329.78016 0 1497634 -329.78016 -329.78016 0.00015038703 0.00018412839 0.00010191998 0.00016511273 -329.78016 0 Loop time of 0.883529 on 1 procs for 1087 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 = -329.779593489 -329.780158538 -329.780158538 Force two-norm initial, final = 0.38388 3.37498e-07 Force max component initial, final = 0.369951 2.28604e-07 Final line search alpha, max atom move = 1 2.28604e-07 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75789 | 0.75789 | 0.75789 | 0.0 | 85.78 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 1.49 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 2.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.11 Other | | 0.08765 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1497634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497634 -329.81021 -329.81021 -149.40861 26.395144 -32.781169 -441.83982 -329.81021 0 1497700 -329.81145 -329.81145 10.999051 10.000556 14.970868 8.0257281 -329.81145 0 1497800 -329.81146 -329.81146 0.22390846 0.41414807 0.4116737 -0.15409639 -329.81146 0 1497900 -329.81146 -329.81146 0.47370649 1.2791472 0.15051887 -0.0085465914 -329.81146 0 1498000 -329.81146 -329.81146 0.60767757 0.63543634 1.8992011 -0.7116047 -329.81146 0 1498100 -329.81146 -329.81146 0.32428038 0.26442551 0.34930856 0.35910706 -329.81146 0 1498200 -329.81146 -329.81146 -0.014742458 0.032327611 -0.0038403354 -0.072714649 -329.81146 0 1498300 -329.81146 -329.81146 -0.0084688265 -0.01825802 -0.020966427 0.013817968 -329.81146 0 1498400 -329.81146 -329.81146 0.00026801981 0.00045145788 0.00034851201 4.0895337e-06 -329.81146 0 1498500 -329.81146 -329.81146 4.5652064e-08 1.699021e-06 -2.1738781e-06 6.1181325e-07 -329.81146 0 1498536 -329.81146 -329.81146 2.8301348e-08 6.5451783e-09 -1.1773117e-08 9.0131984e-08 -329.81146 0 Loop time of 1.06996 on 1 procs for 902 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 = -329.810205104 -329.811464314 -329.811464314 Force two-norm initial, final = 0.569756 1.22118e-10 Force max component initial, final = 0.548573 1.11911e-10 Final line search alpha, max atom move = 1 1.11911e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93219 | 0.93219 | 0.93219 | 0.0 | 87.12 Neigh | 0.015901 | 0.015901 | 0.015901 | 0.0 | 1.49 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 2.04 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.08 Other | | 0.09895 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1498536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498536 -329.8505 -329.8505 -194.81676 40.355138 -43.053382 -581.75203 -329.8505 0 1498600 -329.85268 -329.85268 -6.866325 -8.4375339 7.9291509 -20.090592 -329.85268 0 1498700 -329.85273 -329.85273 -2.520318 -2.7687018 -1.2546544 -3.5375979 -329.85273 0 1498800 -329.85274 -329.85274 -0.78898043 0.4253738 -1.167893 -1.6244221 -329.85274 0 1498900 -329.85274 -329.85274 -0.047430075 -0.1606577 -0.11430719 0.13267465 -329.85274 0 1499000 -329.85274 -329.85274 -0.0030980428 -0.025576994 -0.0031892763 0.019472142 -329.85274 0 1499100 -329.85274 -329.85274 0.0068086535 -0.016037619 0.0039633977 0.032500182 -329.85274 0 1499200 -329.85274 -329.85274 -0.001097578 -0.01459444 0.00056605017 0.010735655 -329.85274 0 1499300 -329.85274 -329.85274 1.3770312e-06 1.7384856e-06 1.8710599e-06 5.2154796e-07 -329.85274 0 1499400 -329.85274 -329.85274 -8.9883342e-09 -2.0250477e-08 -6.5688485e-09 -1.4567696e-10 -329.85274 0 1499443 -329.85274 -329.85274 -2.2498173e-08 -3.2482182e-08 -9.7314827e-09 -2.5280854e-08 -329.85274 0 Loop time of 0.773435 on 1 procs for 907 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 = -329.850502543 -329.852735428 -329.852735428 Force two-norm initial, final = 0.750201 5.45817e-11 Force max component initial, final = 0.722189 4.03129e-11 Final line search alpha, max atom move = 1 4.03129e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62226 | 0.62226 | 0.62226 | 0.0 | 80.45 Neigh | 0.053581 | 0.053581 | 0.053581 | 0.0 | 6.93 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 3.12 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.12 Other | | 0.07241 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499443 -329.90059 -329.90059 -243.31392 38.193515 -50.810251 -717.32502 -329.90059 0 1499500 -329.90404 -329.90404 -1.9136518 -1.85791 0.43608492 -4.3191305 -329.90404 0 1499600 -329.90408 -329.90408 -1.5901379 -1.889103 -1.4930089 -1.3883019 -329.90408 0 1499700 -329.90408 -329.90408 1.1433973 1.4612406 2.6798937 -0.71094224 -329.90408 0 1499800 -329.90408 -329.90408 0.31868629 0.37795373 0.35257475 0.22553039 -329.90408 0 1499900 -329.90408 -329.90408 0.00016854021 -0.00057774503 -0.0004874371 0.0015708027 -329.90408 0 1500000 -329.90408 -329.90408 -6.6658292e-05 -7.0306447e-05 -6.5607448e-05 -6.406098e-05 -329.90408 0 1500100 -329.90408 -329.90408 5.5568137e-08 2.4492975e-07 8.6701589e-07 -9.4524123e-07 -329.90408 0 1500200 -329.90408 -329.90408 -6.7365854e-10 4.9438952e-10 -6.6128584e-09 4.0974933e-09 -329.90408 0 1500270 -329.90408 -329.90408 1.1268952e-09 1.2188007e-09 4.1377836e-09 -1.9758987e-09 -329.90408 0 Loop time of 0.667109 on 1 procs for 827 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 = -329.900594927 -329.904082583 -329.904082583 Force two-norm initial, final = 0.92365 7.18116e-12 Force max component initial, final = 0.890333 5.13463e-12 Final line search alpha, max atom move = 1 5.13463e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55839 | 0.55839 | 0.55839 | 0.0 | 83.70 Neigh | 0.026078 | 0.026078 | 0.026078 | 0.0 | 3.91 Comm | 0.020186 | 0.020186 | 0.020186 | 0.0 | 3.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.11 Other | | 0.06156 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500270 -329.96069 -329.96069 -287.72301 34.027473 -57.105322 -840.09117 -329.96069 0 1500300 -329.96518 -329.96518 -9.8995726 -1.3798975 -33.935538 5.6167179 -329.96518 0 1500400 -329.96555 -329.96555 -2.0062314 5.6755928 -4.4510679 -7.2432192 -329.96555 0 1500500 -329.96556 -329.96556 0.065314556 0.38114289 0.39247542 -0.57767464 -329.96556 0 1500600 -329.96556 -329.96556 -0.15114928 -0.19228194 -0.13526527 -0.12590063 -329.96556 0 1500700 -329.96556 -329.96556 0.0007369364 -0.0040258917 -0.0052520179 0.011488719 -329.96556 0 1500771 -329.96556 -329.96556 -0.00037213807 -0.000215333 -0.000592273 -0.00030880822 -329.96556 0 Loop time of 0.604159 on 1 procs for 501 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 = -329.960687382 -329.965558665 -329.965558665 Force two-norm initial, final = 1.08058 1.09708e-06 Force max component initial, final = 1.04247 7.34766e-07 Final line search alpha, max atom move = 1 7.34766e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.492 | 0.492 | 0.492 | 0.0 | 81.43 Neigh | 0.04666 | 0.04666 | 0.04666 | 0.0 | 7.72 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 2.44 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.09 Other | | 0.05012 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500771 -330.02988 -330.02988 -313.82068 43.388808 -57.164346 -927.68651 -330.02988 0 1500800 -330.03572 -330.03572 -14.235047 -26.484987 -18.649346 2.4291918 -330.03572 0 1500900 -330.03604 -330.03604 0.50385776 0.17814503 0.10025312 1.2331751 -330.03604 0 1501000 -330.03604 -330.03604 0.86657574 1.132666 -0.30831818 1.7753794 -330.03604 0 1501100 -330.03605 -330.03605 0.7213318 0.63998762 1.5900257 -0.066017931 -330.03605 0 1501200 -330.03605 -330.03605 0.15531676 0.21085205 0.038375306 0.21672293 -330.03605 0 1501300 -330.03605 -330.03605 -0.0023323802 -0.0026403605 -0.001692842 -0.0026639383 -330.03605 0 1501400 -330.03605 -330.03605 6.5240659e-07 -1.456568e-06 -6.4389219e-07 4.0576799e-06 -330.03605 0 1501418 -330.03605 -330.03605 -5.6415023e-07 -7.782631e-07 -5.6477198e-07 -3.4941561e-07 -330.03605 0 Loop time of 0.704302 on 1 procs for 647 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 = -330.029880978 -330.036045718 -330.036045718 Force two-norm initial, final = 1.19345 1.99888e-09 Force max component initial, final = 1.15087 9.65051e-10 Final line search alpha, max atom move = 1 9.65051e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56088 | 0.56088 | 0.56088 | 0.0 | 79.64 Neigh | 0.069846 | 0.069846 | 0.069846 | 0.0 | 9.92 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 2.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.05451 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501418 -330.10544 -330.10544 -319.74062 57.260346 -51.095424 -965.38678 -330.10544 0 1501500 -330.11238 -330.11238 -20.024772 -22.462821 -15.719779 -21.891715 -330.11238 0 1501600 -330.11246 -330.11246 -0.31524651 0.16902108 -0.75717095 -0.35758966 -330.11246 0 1501700 -330.11247 -330.11247 -0.60824595 -0.85451893 -0.012489319 -0.9577296 -330.11247 0 1501800 -330.11247 -330.11247 0.032775514 -0.054623672 0.1287081 0.024242115 -330.11247 0 1501900 -330.11247 -330.11247 -0.0060027521 -0.0050175242 -0.0037070512 -0.0092836809 -330.11247 0 1501967 -330.11247 -330.11247 0.0001355706 0.00041253895 -0.0013230779 0.0013172508 -330.11247 0 Loop time of 0.474014 on 1 procs for 549 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 = -330.105440998 -330.112465933 -330.112465933 Force two-norm initial, final = 1.24375 2.60581e-06 Force max component initial, final = 1.1973 1.6405e-06 Final line search alpha, max atom move = 1 1.6405e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37963 | 0.37963 | 0.37963 | 0.0 | 80.09 Neigh | 0.033807 | 0.033807 | 0.033807 | 0.0 | 7.13 Comm | 0.015351 | 0.015351 | 0.015351 | 0.0 | 3.24 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.11 Other | | 0.0446 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501967 -330.18248 -330.18248 -319.30518 49.18782 -50.552037 -956.55131 -330.18248 0 1502000 -330.18948 -330.18948 -79.526758 4.7537135 -70.302489 -173.0315 -330.18948 0 1502100 -330.18984 -330.18984 2.9215412 1.8776923 3.8422712 3.04466 -330.18984 0 1502200 -330.18984 -330.18984 -1.2790906 -1.223571 -2.2799647 -0.33373605 -330.18984 0 1502300 -330.18984 -330.18984 -0.15869391 0.02315259 -0.64996086 0.15072652 -330.18984 0 1502400 -330.18984 -330.18984 0.24183002 0.04863917 0.43858121 0.23826969 -330.18984 0 1502500 -330.18984 -330.18984 0.075059749 0.030886679 0.13691773 0.057374836 -330.18984 0 1502600 -330.18984 -330.18984 0.023856628 0.0097079011 0.046072643 0.015789339 -330.18984 0 1502630 -330.18984 -330.18984 0.0082120726 0.034952346 -0.028168066 0.017851937 -330.18984 0 Loop time of 0.661571 on 1 procs for 663 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 = -330.182481843 -330.189837386 -330.189837386 Force two-norm initial, final = 1.23389 6.11914e-05 Force max component initial, final = 1.18602 4.3314e-05 Final line search alpha, max atom move = 1 4.3314e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52557 | 0.52557 | 0.52557 | 0.0 | 79.44 Neigh | 0.062442 | 0.062442 | 0.062442 | 0.0 | 9.44 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 2.79 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.11 Other | | 0.05424 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502630 -330.25489 -330.25489 -303.37333 21.903979 -47.508489 -884.51549 -330.25489 0 1502700 -330.26164 -330.26164 -1.722942 0.97761577 -1.3648784 -4.7815635 -330.26164 0 1502800 -330.26173 -330.26173 -1.62541 -3.1883182 -2.0088779 0.32096607 -330.26173 0 1502900 -330.26173 -330.26173 -0.49928114 -0.049295429 -0.039708135 -1.4088399 -330.26173 0 1503000 -330.26173 -330.26173 0.17329684 -1.7449862 0.56651496 1.6983618 -330.26173 0 1503100 -330.26173 -330.26173 0.033131517 -0.012632515 0.037737878 0.074289189 -330.26173 0 1503154 -330.26173 -330.26173 -0.039540122 -0.076306059 -0.029772838 -0.012541471 -330.26173 0 Loop time of 0.494352 on 1 procs for 524 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 = -330.254893257 -330.261731661 -330.261731661 Force two-norm initial, final = 1.14212 0.000109187 Force max component initial, final = 1.09641 9.45372e-05 Final line search alpha, max atom move = 1 9.45372e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 77.28 Neigh | 0.026394 | 0.026394 | 0.026394 | 0.0 | 5.34 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.11 Other | | 0.07098 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503154 -330.31538 -330.31538 -268.15932 -20.485988 -41.12567 -742.86629 -330.31538 0 1503200 -330.3206 -330.3206 3.9783083 -48.413468 4.5641279 55.784265 -330.3206 0 1503300 -330.32075 -330.32075 0.36989816 0.35232063 0.34786141 0.40951243 -330.32075 0 1503400 -330.32075 -330.32075 0.94654018 0.27394031 0.56936935 1.9963109 -330.32075 0 1503500 -330.32075 -330.32075 0.0028321962 -0.01525344 0.023816687 -6.6657852e-05 -330.32075 0 1503600 -330.32075 -330.32075 -0.030126661 -0.019087066 -0.031010828 -0.04028209 -330.32075 0 1503700 -330.32075 -330.32075 -3.8157996e-06 -7.0771826e-06 -8.2845374e-06 3.9143213e-06 -330.32075 0 1503800 -330.32075 -330.32075 -4.6482322e-06 -5.7596054e-06 -3.4643426e-06 -4.7207487e-06 -330.32075 0 1503900 -330.32075 -330.32075 1.2285645e-07 2.360501e-09 1.0338951e-07 2.6281935e-07 -330.32075 0 1504000 -330.32075 -330.32075 -6.9392393e-08 -4.855654e-08 -9.1197478e-08 -6.842316e-08 -330.32075 0 1504037 -330.32075 -330.32075 1.2045119e-08 9.3578553e-09 2.0578656e-08 6.1988448e-09 -330.32075 0 Loop time of 0.91228 on 1 procs for 883 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 = -330.315378716 -330.320753424 -330.320753424 Force two-norm initial, final = 0.961058 3.19284e-11 Force max component initial, final = 0.920599 2.54963e-11 Final line search alpha, max atom move = 1 2.54963e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75176 | 0.75176 | 0.75176 | 0.0 | 82.40 Neigh | 0.055475 | 0.055475 | 0.055475 | 0.0 | 6.08 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 2.50 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.08115 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504037 -330.35666 -330.35666 -193.4829 -57.757741 -26.130474 -496.56048 -330.35666 0 1504100 -330.3594 -330.3594 -13.766092 -25.837266 -33.199087 17.738078 -330.3594 0 1504200 -330.35946 -330.35946 -2.6436017 0.28774034 -5.3777261 -2.8408195 -330.35946 0 1504300 -330.35946 -330.35946 -0.030101693 -0.0073553806 -0.046998024 -0.035951675 -330.35946 0 1504400 -330.35946 -330.35946 -0.029910232 -0.031240967 -0.01145188 -0.04703785 -330.35946 0 1504456 -330.35946 -330.35946 -0.004984179 0.022253462 -0.04204134 0.0048353406 -330.35946 0 Loop time of 0.728773 on 1 procs for 419 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 = -330.356656944 -330.359459318 -330.359459318 Force two-norm initial, final = 0.647668 6.79098e-05 Force max component initial, final = 0.615219 5.20766e-05 Final line search alpha, max atom move = 1 5.20766e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57202 | 0.57202 | 0.57202 | 0.0 | 78.49 Neigh | 0.052772 | 0.052772 | 0.052772 | 0.0 | 7.24 Comm | 0.043189 | 0.043189 | 0.043189 | 0.0 | 5.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.06026 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1504456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504456 -330.37291 -330.37291 -56.737335 -61.037638 9.7478902 -118.92226 -330.37291 0 1504500 -330.37327 -330.37327 -20.817367 -12.492879 -24.000728 -25.958493 -330.37327 0 1504600 -330.37329 -330.37329 -2.4873818 -0.82741717 -1.5366188 -5.0981094 -330.37329 0 1504700 -330.37329 -330.37329 -1.0778307 -1.6618412 -2.0926729 0.52102192 -330.37329 0 1504800 -330.37329 -330.37329 -0.40614496 -0.22499291 -0.031526828 -0.96191514 -330.37329 0 1504900 -330.37329 -330.37329 0.72785736 0.95240357 1.0125931 0.2185754 -330.37329 0 1505000 -330.37329 -330.37329 0.38629844 0.05355238 0.50645397 0.59888896 -330.37329 0 1505100 -330.37329 -330.37329 0.31159413 0.67952493 0.25498605 0.00027141449 -330.37329 0 1505200 -330.37329 -330.37329 0.0505046 0.079406408 0.021277735 0.050829659 -330.37329 0 1505300 -330.37329 -330.37329 0.048891926 0.059901151 0.0010767829 0.085697845 -330.37329 0 1505400 -330.37329 -330.37329 0.026751529 0.013501764 0.036260317 0.030492506 -330.37329 0 1505500 -330.37329 -330.37329 0.049339532 0.075191133 0.06108772 0.011739742 -330.37329 0 1505600 -330.37329 -330.37329 0.026555487 0.014414727 0.029040625 0.036211109 -330.37329 0 1505619 -330.37329 -330.37329 0.00057727832 0.0051917179 -0.00085176837 -0.0026081146 -330.37329 0 Loop time of 1.30833 on 1 procs for 1163 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 = -330.372908563 -330.373290877 -330.373290877 Force two-norm initial, final = 0.179432 7.75245e-06 Force max component initial, final = 0.147313 6.43092e-06 Final line search alpha, max atom move = 1 6.43092e-06 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 83.15 Neigh | 0.044253 | 0.044253 | 0.044253 | 0.0 | 3.38 Comm | 0.054605 | 0.054605 | 0.054605 | 0.0 | 4.17 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.09 Other | | 0.1202 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505619 -330.3607 -330.3607 132.68847 -40.79963 71.762736 367.1023 -330.3607 0 1505700 -330.36188 -330.36188 -0.96889089 -0.74104392 1.7406013 -3.9062301 -330.36188 0 1505800 -330.36189 -330.36189 1.0851191 2.7408734 -0.038414766 0.55289882 -330.36189 0 1505900 -330.36189 -330.36189 0.1428782 0.4467096 0.6641664 -0.68224139 -330.36189 0 1506000 -330.36189 -330.36189 -0.00059731994 -0.007492907 -0.016497448 0.022198395 -330.36189 0 1506100 -330.36189 -330.36189 0.0024089296 0.00038457775 0.0042842138 0.0025579973 -330.36189 0 1506200 -330.36189 -330.36189 6.4019144e-06 3.1339369e-05 -1.0832142e-05 -1.301484e-06 -330.36189 0 1506300 -330.36189 -330.36189 7.7259763e-08 -3.4901763e-07 4.4984354e-08 5.3581256e-07 -330.36189 0 1506382 -330.36189 -330.36189 -2.8236963e-08 3.1939463e-08 -8.9970747e-08 -2.6679604e-08 -330.36189 0 Loop time of 0.664129 on 1 procs for 763 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360703636 -330.361887559 -330.361887559 Force two-norm initial, final = 0.485549 1.41513e-10 Force max component initial, final = 0.454714 1.11448e-10 Final line search alpha, max atom move = 1 1.11448e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56584 | 0.56584 | 0.56584 | 0.0 | 85.20 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 3.01 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 2.87 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.11 Other | | 0.05839 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1506382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506382 -330.32514 -330.32514 239.01258 -61.391934 115.89841 662.53128 -330.32514 0 1506400 -330.32822 -330.32822 72.389756 116.82143 52.599649 47.748193 -330.32822 0 1506500 -330.32847 -330.32847 3.0729935 10.57067 8.7785546 -10.130245 -330.32847 0 1506600 -330.32847 -330.32847 -0.3812895 0.50401708 -0.71096655 -0.93691904 -330.32847 0 1506700 -330.32847 -330.32847 -0.35208669 -0.88990126 0.27057825 -0.43693705 -330.32847 0 1506800 -330.32847 -330.32847 0.0041130242 0.023886876 0.0037318687 -0.015279672 -330.32847 0 1506900 -330.32847 -330.32847 0.0034027036 0.0015478869 0.0053862209 0.0032740028 -330.32847 0 1506970 -330.32847 -330.32847 2.1728929e-05 2.0434763e-05 2.2169802e-05 2.2582221e-05 -330.32847 0 Loop time of 0.574892 on 1 procs for 588 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 = -330.325143896 -330.328473358 -330.328473358 Force two-norm initial, final = 0.870198 5.64962e-08 Force max component initial, final = 0.820729 2.79692e-08 Final line search alpha, max atom move = 1 2.79692e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46647 | 0.46647 | 0.46647 | 0.0 | 81.14 Neigh | 0.033863 | 0.033863 | 0.033863 | 0.0 | 5.89 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 2.75 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.05811 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506970 -330.27502 -330.27502 282.25183 -92.684929 136.69762 802.74282 -330.27502 0 1507000 -330.27948 -330.27948 -8.8627981 -2.2529266 -25.091772 0.75630398 -330.27948 0 1507100 -330.27969 -330.27969 -7.1293333 -7.7201609 -17.034212 3.3663726 -330.27969 0 1507200 -330.27969 -330.27969 -0.48865071 -0.3426178 -1.2382096 0.11487524 -330.27969 0 1507300 -330.27969 -330.27969 -0.54353853 0.25548154 -1.161941 -0.72415613 -330.27969 0 1507400 -330.27969 -330.27969 -0.80678693 -0.43508461 -0.13966285 -1.8456133 -330.27969 0 1507500 -330.27969 -330.27969 0.014858433 -0.0121294 0.0028640038 0.053840696 -330.27969 0 1507600 -330.27969 -330.27969 0.0070774599 0.013550006 -0.0022542664 0.0099366402 -330.27969 0 1507621 -330.27969 -330.27969 -0.015719521 -0.028796023 -0.017167719 -0.0011948219 -330.27969 0 Loop time of 0.903906 on 1 procs for 651 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 = -330.275019592 -330.279691906 -330.279691906 Force two-norm initial, final = 1.05581 4.23722e-05 Force max component initial, final = 0.994574 3.56942e-05 Final line search alpha, max atom move = 1 3.56942e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74078 | 0.74078 | 0.74078 | 0.0 | 81.95 Neigh | 0.031959 | 0.031959 | 0.031959 | 0.0 | 3.54 Comm | 0.02813 | 0.02813 | 0.02813 | 0.0 | 3.11 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.1023 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507621 -330.21749 -330.21749 292.78792 -114.82829 141.01056 852.18149 -330.21749 0 1507700 -330.22252 -330.22252 -0.35192653 6.7909307 9.9117505 -17.758461 -330.22252 0 1507800 -330.22255 -330.22255 -0.24678449 -1.5468286 -1.5701476 2.3766227 -330.22255 0 1507900 -330.22255 -330.22255 0.27241651 1.2023599 -0.89208111 0.50697073 -330.22255 0 1508000 -330.22255 -330.22255 0.12385136 0.20687506 0.11719112 0.047487906 -330.22255 0 1508100 -330.22255 -330.22255 -0.023995389 -0.033763945 0.040929396 -0.079151618 -330.22255 0 1508200 -330.22255 -330.22255 -0.003211472 -0.00027343696 -0.0043826608 -0.0049783183 -330.22255 0 1508300 -330.22255 -330.22255 -0.0045045044 -0.0056409824 0.0085531526 -0.016425683 -330.22255 0 1508348 -330.22255 -330.22255 0.00040807344 0.0005176977 0.00046227622 0.00024424642 -330.22255 0 Loop time of 0.62251 on 1 procs for 727 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 = -330.217492447 -330.222548253 -330.222548253 Force two-norm initial, final = 1.12215 2.92802e-06 Force max component initial, final = 1.05603 6.41835e-07 Final line search alpha, max atom move = 1 6.41835e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51172 | 0.51172 | 0.51172 | 0.0 | 82.20 Neigh | 0.033868 | 0.033868 | 0.033868 | 0.0 | 5.44 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 3.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.11 Other | | 0.05713 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508348 -330.26825 -330.26825 -201.65207 -42.326276 -3.7503416 -558.8796 -330.26825 0 1508400 -330.27071 -330.27071 -10.423365 -6.5169476 -14.76902 -9.9841284 -330.27071 0 1508500 -330.27075 -330.27075 1.5882237 -0.070013418 3.1249982 1.7096863 -330.27075 0 1508600 -330.27075 -330.27075 0.19063798 0.0081019703 0.13598274 0.42782923 -330.27075 0 1508700 -330.27075 -330.27075 -0.00024161298 -0.001950696 -0.0076909809 0.0089168379 -330.27075 0 1508800 -330.27075 -330.27075 0.0038487675 -0.0071097993 -0.0061100274 0.024766129 -330.27075 0 1508893 -330.27075 -330.27075 -0.00033603319 -0.00044208132 -0.00028285988 -0.00028315839 -330.27075 0 Loop time of 0.575299 on 1 procs for 545 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 = -330.268247999 -330.270748937 -330.270748937 Force two-norm initial, final = 0.723005 8.22944e-07 Force max component initial, final = 0.692698 5.47835e-07 Final line search alpha, max atom move = 1 5.47835e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45174 | 0.45174 | 0.45174 | 0.0 | 78.52 Neigh | 0.040791 | 0.040791 | 0.040791 | 0.0 | 7.09 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 2.42 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.06823 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1508893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508893 -330.2102 -330.2102 272.40883 -129.44319 159.00618 787.66351 -330.2102 0 1508900 -330.21338 -330.21338 -101.56507 -89.184005 -127.70448 -87.80672 -330.21338 0 1509000 -330.21449 -330.21449 2.8824342 1.0455624 0.96609442 6.6356457 -330.21449 0 1509100 -330.2145 -330.2145 1.5494227 0.030881182 0.74452974 3.8728571 -330.2145 0 1509200 -330.2145 -330.2145 0.30612995 0.9325816 0.12618707 -0.14037884 -330.2145 0 1509300 -330.2145 -330.2145 0.062179197 0.045419077 0.087412438 0.053706077 -330.2145 0 1509400 -330.2145 -330.2145 0.01936019 0.024271954 0.024843446 0.0089651711 -330.2145 0 1509454 -330.2145 -330.2145 0.0014595744 -0.00013582508 0.0020969532 0.002417595 -330.2145 0 Loop time of 0.435616 on 1 procs for 561 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 = -330.21019948 -330.214499672 -330.214499672 Force two-norm initial, final = 1.04736 4.59117e-06 Force max component initial, final = 0.976118 2.99548e-06 Final line search alpha, max atom move = 1 2.99548e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35287 | 0.35287 | 0.35287 | 0.0 | 81.01 Neigh | 0.029489 | 0.029489 | 0.029489 | 0.0 | 6.77 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 3.18 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.11 Other | | 0.03875 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509454 -330.15558 -330.15558 256.82142 -112.84745 145.76387 737.54785 -330.15558 0 1509500 -330.1592 -330.1592 21.519823 -3.6918345 48.967502 19.283803 -330.1592 0 1509600 -330.15927 -330.15927 0.70007058 3.6051118 -6.7548857 5.2499857 -330.15927 0 1509700 -330.15927 -330.15927 0.32807883 0.21528358 -0.12768715 0.89664007 -330.15927 0 1509800 -330.15927 -330.15927 0.065031289 0.085932653 0.028339546 0.080821669 -330.15927 0 1509900 -330.15927 -330.15927 -2.3716732e-05 -0.00014770891 0.00015597243 -7.941372e-05 -330.15927 0 1510000 -330.15927 -330.15927 -9.0143341e-08 2.0752474e-05 -1.0992732e-05 -1.0030172e-05 -330.15927 0 1510100 -330.15927 -330.15927 -7.2988029e-08 -9.6503831e-08 -6.6249192e-08 -5.6211064e-08 -330.15927 0 1510142 -330.15927 -330.15927 -2.7474214e-09 -3.9734353e-08 2.4084708e-08 7.4073808e-09 -330.15927 0 Loop time of 0.691463 on 1 procs for 688 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 = -330.155583162 -330.159270959 -330.159270959 Force two-norm initial, final = 0.977812 6.49475e-11 Force max component initial, final = 0.914174 4.92691e-11 Final line search alpha, max atom move = 1 4.92691e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58051 | 0.58051 | 0.58051 | 0.0 | 83.95 Neigh | 0.03156 | 0.03156 | 0.03156 | 0.0 | 4.56 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 2.48 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.06149 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510142 -330.10635 -330.10635 230.32497 -83.54404 124.90717 649.61178 -330.10635 0 1510200 -330.10913 -330.10913 -12.867505 -15.980313 -27.222873 4.6006708 -330.10913 0 1510300 -330.10918 -330.10918 -4.311704 -1.0819431 -4.5250326 -7.3281363 -330.10918 0 1510400 -330.10918 -330.10918 -0.32438499 0.17244698 -0.5788505 -0.56675146 -330.10918 0 1510500 -330.10918 -330.10918 -0.26106648 -1.3892033 0.40034503 0.20565886 -330.10918 0 1510600 -330.10918 -330.10918 -0.29970533 0.066470776 -0.33218347 -0.6334033 -330.10918 0 1510700 -330.10918 -330.10918 -0.087943335 -0.0022033216 -0.22668356 -0.034943127 -330.10918 0 1510800 -330.10918 -330.10918 -0.014922418 -0.036928681 0.00020582341 -0.008044397 -330.10918 0 1510900 -330.10918 -330.10918 0.0068219361 0.022301064 0.011050562 -0.012885817 -330.10918 0 1510903 -330.10918 -330.10918 -0.00034680846 -0.010283612 0.013197033 -0.0039538464 -330.10918 0 Loop time of 0.603219 on 1 procs for 761 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 = -330.106347286 -330.109183044 -330.109183044 Force two-norm initial, final = 0.857589 2.21387e-05 Force max component initial, final = 0.805327 1.63626e-05 Final line search alpha, max atom move = 1 1.63626e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48347 | 0.48347 | 0.48347 | 0.0 | 80.15 Neigh | 0.045308 | 0.045308 | 0.045308 | 0.0 | 7.51 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 3.20 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05426 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510903 -330.06518 -330.06518 198.21094 -48.633421 103.85667 539.40957 -330.06518 0 1511000 -330.06706 -330.06706 -8.8754606 2.6097178 -10.535498 -18.700601 -330.06706 0 1511100 -330.06707 -330.06707 -0.76374305 -3.3210574 -0.12488876 1.1547171 -330.06707 0 1511200 -330.06707 -330.06707 -0.10189485 -0.043701406 -0.40439854 0.14241539 -330.06707 0 1511300 -330.06707 -330.06707 0.071437123 0.10672743 0.052622818 0.054961125 -330.06707 0 1511400 -330.06707 -330.06707 0.00065045672 -0.0019522334 -0.0034022759 0.0073058794 -330.06707 0 1511500 -330.06707 -330.06707 0.00020900286 0.00041978477 -0.0014263042 0.001633528 -330.06707 0 1511600 -330.06707 -330.06707 0.00099591325 0.003050343 0.00095980662 -0.0010224099 -330.06707 0 1511638 -330.06707 -330.06707 -1.5589799e-05 -2.0329843e-05 -3.51089e-05 8.6693454e-06 -330.06707 0 Loop time of 0.849003 on 1 procs for 735 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 = -330.065175552 -330.067069122 -330.067069122 Force two-norm initial, final = 0.70896 6.54876e-07 Force max component initial, final = 0.668824 1.60995e-07 Final line search alpha, max atom move = 1 1.60995e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 80.32 Neigh | 0.025037 | 0.025037 | 0.025037 | 0.0 | 2.95 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 2.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.1236 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511638 -330.03357 -330.03357 152.89097 -21.54134 75.374904 404.83935 -330.03357 0 1511700 -330.03464 -330.03464 0.19250854 8.4461304 -12.987008 5.1184035 -330.03464 0 1511800 -330.03465 -330.03465 0.014611595 -1.6035386 1.4304839 0.21688947 -330.03465 0 1511900 -330.03465 -330.03465 0.15131821 0.38527501 0.051146702 0.017532909 -330.03465 0 1512000 -330.03465 -330.03465 -0.037416844 -0.018248016 -0.011517788 -0.082484728 -330.03465 0 1512100 -330.03465 -330.03465 0.017743241 -0.003532717 0.025476648 0.031285791 -330.03465 0 1512200 -330.03465 -330.03465 -0.000208334 -0.0060318673 -0.0056683953 0.011075261 -330.03465 0 1512300 -330.03465 -330.03465 -0.0013881362 -0.0012087164 -0.0020566554 -0.00089903677 -330.03465 0 1512400 -330.03465 -330.03465 -1.7721108e-06 -1.1641113e-06 -2.3333402e-06 -1.8188811e-06 -330.03465 0 1512500 -330.03465 -330.03465 -1.0357868e-08 -1.3241752e-08 -1.0248514e-08 -7.5833395e-09 -330.03465 0 1512585 -330.03465 -330.03465 8.0551386e-10 2.2055688e-09 -4.1088472e-10 6.2185749e-10 -330.03465 0 Loop time of 0.927227 on 1 procs for 947 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 = -330.033574712 -330.034651425 -330.034651425 Force two-norm initial, final = 0.529978 3.28603e-12 Force max component initial, final = 0.502039 2.73558e-12 Final line search alpha, max atom move = 1 2.73558e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7831 | 0.7831 | 0.7831 | 0.0 | 84.46 Neigh | 0.039556 | 0.039556 | 0.039556 | 0.0 | 4.27 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 2.63 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.11 Other | | 0.07899 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1512585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512585 -330.0126 -330.0126 101.96479 -0.25399663 45.193616 260.95476 -330.0126 0 1512600 -330.013 -330.013 -12.836205 -31.263714 1.1931686 -8.438069 -330.013 0 1512700 -330.01305 -330.01305 -2.1402314 -2.2940684 -0.9226754 -3.2039503 -330.01305 0 1512800 -330.01305 -330.01305 0.28752835 0.060902081 0.35214004 0.44954293 -330.01305 0 1512900 -330.01305 -330.01305 0.028829338 -0.017365636 -0.069305626 0.17315928 -330.01305 0 1512954 -330.01305 -330.01305 -0.026126241 -0.02551803 -0.024299607 -0.028561085 -330.01305 0 Loop time of 0.407287 on 1 procs for 369 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.012598951 -330.013054431 -330.013054431 Force two-norm initial, final = 0.340222 6.53854e-05 Force max component initial, final = 0.323649 3.54222e-05 Final line search alpha, max atom move = 1 3.54222e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34151 | 0.34151 | 0.34151 | 0.0 | 83.85 Neigh | 0.010263 | 0.010263 | 0.010263 | 0.0 | 2.52 Comm | 0.025255 | 0.025255 | 0.025255 | 0.0 | 6.20 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.09 Other | | 0.02982 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1512954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512954 -330.00301 -330.00301 45.565541 5.6995323 17.882587 113.1145 -330.00301 0 1513000 -330.00309 -330.00309 1.0235978 0.78547048 4.2699591 -1.9846361 -330.00309 0 1513100 -330.0031 -330.0031 0.081629505 -0.076336358 0.69435053 -0.37312566 -330.0031 0 1513200 -330.0031 -330.0031 0.005899849 -0.0015415234 0.0055767966 0.013664274 -330.0031 0 1513300 -330.0031 -330.0031 0.0037843774 -0.00078404982 0.0068744481 0.0052627339 -330.0031 0 1513382 -330.0031 -330.0031 -0.00042258128 -0.00042323002 -0.00040383012 -0.0004406837 -330.0031 0 Loop time of 0.447936 on 1 procs for 428 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 = -330.003007237 -330.003095962 -330.003095962 Force two-norm initial, final = 0.147243 9.1022e-07 Force max component initial, final = 0.140302 5.46601e-07 Final line search alpha, max atom move = 1 5.46601e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36399 | 0.36399 | 0.36399 | 0.0 | 81.26 Neigh | 0.0096927 | 0.0096927 | 0.0096927 | 0.0 | 2.16 Comm | 0.029645 | 0.029645 | 0.029645 | 0.0 | 6.62 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.09 Other | | 0.04413 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1513382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513382 -330.00509 -330.00509 -17.88178 -5.394951 -8.9506793 -39.299711 -330.00509 0 1513400 -330.00512 -330.00512 -0.29419023 -0.7550116 -0.52073304 0.39317396 -330.00512 0 1513500 -330.00512 -330.00512 -0.014960461 -0.072319189 -0.052032776 0.079470581 -330.00512 0 1513600 -330.00512 -330.00512 0.16059348 0.1300285 0.19734935 0.15440261 -330.00512 0 1513700 -330.00512 -330.00512 0.0018077004 0.0011078314 0.0037642373 0.00055103234 -330.00512 0 1513800 -330.00512 -330.00512 2.3944248e-05 -8.5974028e-05 0.00013129506 2.6511715e-05 -330.00512 0 1513875 -330.00512 -330.00512 -5.8053369e-07 -1.5670592e-06 -1.21353e-06 1.0389881e-06 -330.00512 0 Loop time of 0.351238 on 1 procs for 493 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.00509221 -330.005121499 -330.005121499 Force two-norm initial, final = 0.0556565 2.89472e-09 Force max component initial, final = 0.0487477 1.94377e-09 Final line search alpha, max atom move = 1 1.94377e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3032 | 0.3032 | 0.3032 | 0.0 | 86.32 Neigh | 0.0044615 | 0.0044615 | 0.0044615 | 0.0 | 1.27 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 2.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.13 Other | | 0.0327 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1513875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513875 -330.01864 -330.01864 -76.431758 -7.4760758 -35.498239 -186.32096 -330.01864 0 1513900 -330.01891 -330.01891 0.95594388 2.5662995 -0.47284091 0.77437302 -330.01891 0 1514000 -330.01893 -330.01893 0.88933304 -0.29454075 2.3433788 0.61916108 -330.01893 0 1514100 -330.01893 -330.01893 -0.69090941 0.20056279 -2.0061543 -0.26713672 -330.01893 0 1514200 -330.01893 -330.01893 -0.060700675 -0.03573771 -0.010617963 -0.13574635 -330.01893 0 1514300 -330.01893 -330.01893 0.0018220162 -0.0038023727 0.0053759181 0.0038925032 -330.01893 0 1514400 -330.01893 -330.01893 0.00010137296 8.4173887e-05 -1.7633409e-05 0.0002375784 -330.01893 0 1514500 -330.01893 -330.01893 5.719086e-05 5.9110718e-05 6.8187903e-05 4.4273961e-05 -330.01893 0 1514600 -330.01893 -330.01893 -6.4845198e-08 1.832447e-07 -1.5184226e-08 -3.6259607e-07 -330.01893 0 1514700 -330.01893 -330.01893 -4.8862895e-09 1.321551e-08 -2.8213251e-08 3.3887233e-10 -330.01893 0 1514706 -330.01893 -330.01893 -4.7655768e-08 -6.2573425e-08 -2.0175053e-08 -6.0218826e-08 -330.01893 0 Loop time of 0.599813 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 = -330.018641873 -330.018927387 -330.018927387 Force two-norm initial, final = 0.24583 1.10893e-10 Force max component initial, final = 0.23111 7.761e-11 Final line search alpha, max atom move = 1 7.761e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51736 | 0.51736 | 0.51736 | 0.0 | 86.25 Neigh | 0.0080011 | 0.0080011 | 0.0080011 | 0.0 | 1.33 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 2.93 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.13 Other | | 0.05594 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1514706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514706 -330.04305 -330.04305 -126.82005 8.5359635 -62.455007 -326.54111 -330.04305 0 1514800 -330.04386 -330.04386 -3.6143577 8.9874311 -16.792973 -3.037531 -330.04386 0 1514900 -330.04387 -330.04387 -0.82318593 0.046762373 -0.33103857 -2.1852816 -330.04387 0 1515000 -330.04387 -330.04387 0.05421089 0.83659739 -0.12567784 -0.54828687 -330.04387 0 1515100 -330.04387 -330.04387 0.0027566599 0.014017807 -0.0001295655 -0.0056182616 -330.04387 0 1515200 -330.04387 -330.04387 0.005130793 0.016185981 -0.00059244714 -0.00020115461 -330.04387 0 1515300 -330.04387 -330.04387 1.961439e-05 4.7064735e-05 -6.6607396e-05 7.8385832e-05 -330.04387 0 1515400 -330.04387 -330.04387 2.1366988e-07 6.663915e-07 1.579582e-06 -1.6049639e-06 -330.04387 0 1515440 -330.04387 -330.04387 -4.6445991e-06 -4.5012171e-06 -4.7428637e-06 -4.6897165e-06 -330.04387 0 Loop time of 0.614226 on 1 procs for 734 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 = -330.043053552 -330.043869054 -330.043869054 Force two-norm initial, final = 0.428951 1.02289e-08 Force max component initial, final = 0.40501 5.88195e-09 Final line search alpha, max atom move = 1 5.88195e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50915 | 0.50915 | 0.50915 | 0.0 | 82.89 Neigh | 0.035972 | 0.035972 | 0.035972 | 0.0 | 5.86 Comm | 0.017196 | 0.017196 | 0.017196 | 0.0 | 2.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.05112 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515440 -330.07755 -330.07755 -173.61846 29.335288 -88.901543 -461.28911 -330.07755 0 1515500 -330.0791 -330.0791 -14.244806 0.52446078 -28.555672 -14.703208 -330.0791 0 1515600 -330.07913 -330.07913 -0.46265595 -3.3945794 1.4430118 0.56359974 -330.07913 0 1515700 -330.07913 -330.07913 -0.24428296 0.070019984 -0.71650995 -0.086358907 -330.07913 0 1515800 -330.07913 -330.07913 0.056061047 0.172905 0.64500568 -0.64972754 -330.07913 0 1515900 -330.07913 -330.07913 0.0070422928 0.0056288379 0.0045202511 0.010977789 -330.07913 0 1516000 -330.07913 -330.07913 -0.00068145448 -0.0020218316 -0.00018343447 0.0001609026 -330.07913 0 1516100 -330.07913 -330.07913 -2.3496448e-06 -2.512839e-05 5.9996911e-05 -4.1917455e-05 -330.07913 0 1516200 -330.07913 -330.07913 2.3918965e-06 2.1951684e-06 2.1589358e-06 2.8215852e-06 -330.07913 0 1516249 -330.07913 -330.07913 1.13641e-07 3.7202e-08 1.7693093e-07 1.2679007e-07 -330.07913 0 Loop time of 0.626901 on 1 procs for 809 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 = -330.077548708 -330.079127671 -330.079127671 Force two-norm initial, final = 0.605795 2.75568e-10 Force max component initial, final = 0.572074 2.19394e-10 Final line search alpha, max atom move = 1 2.19394e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53101 | 0.53101 | 0.53101 | 0.0 | 84.70 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 3.64 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.88 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.11 Other | | 0.05415 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1516249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516249 -330.12108 -330.12108 -215.47397 49.790417 -114.36048 -581.85186 -330.12108 0 1516300 -330.12351 -330.12351 14.251092 -22.333842 34.562051 30.525067 -330.12351 0 1516400 -330.12357 -330.12357 -1.2635756 -1.1188294 0.24514087 -2.9170383 -330.12357 0 1516500 -330.12357 -330.12357 -0.14659744 -0.021937063 -0.14918147 -0.2686738 -330.12357 0 1516600 -330.12357 -330.12357 -0.24276718 -0.069820312 -0.47320885 -0.18527236 -330.12357 0 1516700 -330.12357 -330.12357 0.0089776521 -0.019764177 -0.0006531073 0.047350241 -330.12357 0 1516800 -330.12357 -330.12357 -0.0016947586 -0.0013172904 0.0016030368 -0.0053700222 -330.12357 0 1516900 -330.12357 -330.12357 0.00030883002 0.0015947406 -0.0011122152 0.00044396466 -330.12357 0 1516901 -330.12357 -330.12357 0.00022457634 0.00045834366 0.00054157254 -0.00032618718 -330.12357 0 Loop time of 0.618577 on 1 procs for 652 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121080249 -330.12357072 -330.12357072 Force two-norm initial, final = 0.764469 9.96465e-07 Force max component initial, final = 0.721487 6.71439e-07 Final line search alpha, max atom move = 1 6.71439e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53104 | 0.53104 | 0.53104 | 0.0 | 85.85 Neigh | 0.018514 | 0.018514 | 0.018514 | 0.0 | 2.99 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.10 Other | | 0.05336 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1516901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516901 -330.17176 -330.17176 -240.59712 79.85513 -128.89516 -672.75132 -330.17176 0 1517000 -330.17517 -330.17517 1.5657445 -5.8750728 29.814685 -19.242379 -330.17517 0 1517100 -330.1752 -330.1752 -0.67749854 0.22889452 -1.2276632 -1.033727 -330.1752 0 1517200 -330.1752 -330.1752 -1.0260952 -0.97646361 0.038748443 -2.1405705 -330.1752 0 1517300 -330.1752 -330.1752 0.22551019 -0.097956467 0.28862352 0.48586353 -330.1752 0 1517400 -330.1752 -330.1752 0.085980208 0.1848611 -0.12445753 0.19753705 -330.1752 0 1517500 -330.1752 -330.1752 0.015934753 0.0027256235 0.017184938 0.027893698 -330.1752 0 1517600 -330.1752 -330.1752 0.010384052 0.0100344 0.0011440148 0.019973743 -330.1752 0 1517700 -330.1752 -330.1752 -0.0013437154 -0.0015971239 -0.0013966051 -0.0010374173 -330.1752 0 1517800 -330.1752 -330.1752 -1.7272677e-07 8.4105934e-07 -2.0416443e-07 -1.1550752e-06 -330.1752 0 1517900 -330.1752 -330.1752 -4.0912425e-08 -9.897065e-08 -2.9306748e-08 5.5401225e-09 -330.1752 0 1517906 -330.1752 -330.1752 -5.0503849e-10 5.0410641e-10 7.2063345e-10 -2.7398553e-09 -330.1752 0 Loop time of 0.995367 on 1 procs for 1005 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 = -330.171758369 -330.175197361 -330.175197361 Force two-norm initial, final = 0.885242 1.14691e-11 Force max component initial, final = 0.834055 3.39725e-12 Final line search alpha, max atom move = 1 3.39725e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76976 | 0.76976 | 0.76976 | 0.0 | 77.33 Neigh | 0.097667 | 0.097667 | 0.097667 | 0.0 | 9.81 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 2.48 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.09 Other | | 0.1021 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517906 -330.22655 -330.22655 -256.21458 101.5367 -141.57741 -728.60304 -330.22655 0 1518000 -330.23059 -330.23059 -34.87225 -44.601129 -61.655457 1.6398349 -330.23059 0 1518100 -330.23068 -330.23068 3.8346183 7.914617 4.6262371 -1.0369993 -330.23068 0 1518200 -330.23068 -330.23068 0.82800156 -0.0099236275 2.0348425 0.45908581 -330.23068 0 1518300 -330.23068 -330.23068 -0.52357061 -0.61664277 -0.53103666 -0.42303238 -330.23068 0 1518400 -330.23068 -330.23068 -0.23528815 -0.20847873 -0.14117825 -0.35620746 -330.23068 0 1518500 -330.23068 -330.23068 -0.1846406 -0.13822639 0.11588933 -0.53158476 -330.23068 0 1518600 -330.23068 -330.23068 -0.017673279 -0.019905109 -0.023833347 -0.0092813795 -330.23068 0 1518700 -330.23068 -330.23068 4.4321557e-06 -0.00018833565 0.00023092026 -2.928814e-05 -330.23068 0 1518755 -330.23068 -330.23068 -5.9512143e-08 -5.9464495e-06 6.2672422e-06 -4.9932911e-07 -330.23068 0 Loop time of 0.998062 on 1 procs for 849 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 = -330.226546362 -330.23068182 -330.23068182 Force two-norm initial, final = 0.961282 1.07514e-08 Force max component initial, final = 0.903112 7.76717e-09 Final line search alpha, max atom move = 1 7.76717e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 80.54 Neigh | 0.053838 | 0.053838 | 0.053838 | 0.0 | 5.39 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 2.16 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.1179 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518755 -330.28081 -330.28081 -260.29727 107.24144 -152.20365 -735.9296 -330.28081 0 1518800 -330.28495 -330.28495 24.418235 79.399065 -50.61371 44.469349 -330.28495 0 1518900 -330.28519 -330.28519 1.0810618 5.4318041 -2.1023708 -0.086247907 -330.28519 0 1519000 -330.2852 -330.2852 0.20966618 1.5496955 -0.37481115 -0.54588584 -330.2852 0 1519100 -330.2852 -330.2852 0.20732179 0.38466193 0.16835786 0.068945569 -330.2852 0 1519200 -330.2852 -330.2852 0.0091810921 0.0037724974 0.0081255858 0.015645193 -330.2852 0 1519300 -330.2852 -330.2852 2.9592254e-05 4.9836921e-05 -2.7396802e-06 4.167952e-05 -330.2852 0 1519400 -330.2852 -330.2852 3.0203422e-07 1.6203545e-06 6.7396751e-07 -1.3882194e-06 -330.2852 0 1519500 -330.2852 -330.2852 -2.8623933e-08 -9.6605192e-09 -5.7697191e-08 -1.8514088e-08 -330.2852 0 1519525 -330.2852 -330.2852 1.8901823e-09 2.8693618e-09 8.6553109e-10 1.935654e-09 -330.2852 0 Loop time of 0.612501 on 1 procs for 770 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 = -330.280813991 -330.285203959 -330.285203959 Force two-norm initial, final = 0.974295 1.34112e-11 Force max component initial, final = 0.912006 3.55411e-12 Final line search alpha, max atom move = 1 3.55411e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50634 | 0.50634 | 0.50634 | 0.0 | 82.67 Neigh | 0.035192 | 0.035192 | 0.035192 | 0.0 | 5.75 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 2.99 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05181 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 100 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 : 1519525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519525 -330.3285 -330.3285 -236.03474 105.94078 -150.36905 -663.67596 -330.3285 0 1519600 -330.33224 -330.33224 -19.821028 -5.6612656 -49.093253 -4.7085664 -330.33224 0 1519700 -330.33235 -330.33235 6.594477 2.1723372 11.470459 6.1406343 -330.33235 0 1519800 -330.33236 -330.33236 0.58303104 2.1433135 -1.4292439 1.0350234 -330.33236 0 1519900 -330.33236 -330.33236 1.4878545 1.0030552 2.2598541 1.2006544 -330.33236 0 1520000 -330.33236 -330.33236 -0.44498929 -0.78815585 -0.76164053 0.2148285 -330.33236 0 1520100 -330.33236 -330.33236 -0.01507843 0.020961973 -0.097891584 0.031694322 -330.33236 0 1520200 -330.33236 -330.33236 -0.00050992082 -0.0022575829 -0.027455469 0.028183289 -330.33236 0 1520300 -330.33236 -330.33236 0.0011431822 0.0011258042 0.0030372904 -0.00073354798 -330.33236 0 1520350 -330.33236 -330.33236 -0.00087840923 0.0027251991 -0.00030068284 -0.005059744 -330.33236 0 Loop time of 0.730673 on 1 procs for 825 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3285014 -330.332363749 -330.332363749 Force two-norm initial, final = 0.884649 7.23121e-06 Force max component initial, final = 0.822291 6.27028e-06 Final line search alpha, max atom move = 1 6.27028e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57577 | 0.57577 | 0.57577 | 0.0 | 78.80 Neigh | 0.072631 | 0.072631 | 0.072631 | 0.0 | 9.94 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 3.06 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.11 Other | | 0.05896 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 152 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520350 -330.36188 -330.36188 -183.85439 95.372403 -137.075 -509.86058 -330.36188 0 1520400 -330.36431 -330.36431 34.957364 34.486264 15.306342 55.079484 -330.36431 0 1520500 -330.36441 -330.36441 -1.5291006 -2.708081 4.1820553 -6.061276 -330.36441 0 1520600 -330.36441 -330.36441 -0.089534287 -0.024753051 -0.21508946 -0.028760351 -330.36441 0 1520700 -330.36441 -330.36441 -0.1360728 0.0027933811 -0.34515563 -0.065856143 -330.36441 0 1520800 -330.36441 -330.36441 -0.03390473 -0.018528783 -0.12529665 0.042111241 -330.36441 0 1520900 -330.36441 -330.36441 -0.065293641 -0.12484363 -0.01722623 -0.05381106 -330.36441 0 1521000 -330.36441 -330.36441 -0.019899119 -0.014112372 -0.049995351 0.0044103646 -330.36441 0 1521054 -330.36441 -330.36441 0.0016454934 0.016023353 -0.0041292022 -0.0069576711 -330.36441 0 Loop time of 0.742849 on 1 procs for 704 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 = -330.361884607 -330.364412723 -330.364412723 Force two-norm initial, final = 0.689638 2.38894e-05 Force max component initial, final = 0.631596 1.98404e-05 Final line search alpha, max atom move = 1 1.98404e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60736 | 0.60736 | 0.60736 | 0.0 | 81.76 Neigh | 0.036601 | 0.036601 | 0.036601 | 0.0 | 4.93 Comm | 0.032936 | 0.032936 | 0.032936 | 0.0 | 4.43 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.06517 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521054 -330.37335 -330.37335 -78.037807 93.110038 -100.1479 -227.07556 -330.37335 0 1521100 -330.37402 -330.37402 -13.740682 -37.846912 0.074570971 -3.4497052 -330.37402 0 1521200 -330.37405 -330.37405 -3.3928522 -3.749965 -5.1209388 -1.3076527 -330.37405 0 1521300 -330.37405 -330.37405 -0.34349923 -0.96324176 -0.098404323 0.031148394 -330.37405 0 1521400 -330.37406 -330.37406 0.20663503 0.53632814 -0.43598478 0.51956174 -330.37406 0 1521500 -330.37406 -330.37406 -0.76347798 -0.85933421 -0.45326665 -0.97783308 -330.37406 0 1521600 -330.37406 -330.37406 -0.11745662 -0.1835673 0.0018436999 -0.17064625 -330.37406 0 1521700 -330.37406 -330.37406 -0.026074976 -0.055735954 -0.013247435 -0.0092415387 -330.37406 0 1521800 -330.37406 -330.37406 -0.00075941643 0.0025334043 -0.0049021096 9.0456041e-05 -330.37406 0 1521900 -330.37406 -330.37406 -1.6647243e-06 -4.3601426e-06 -6.706758e-06 6.0727277e-06 -330.37406 0 1522000 -330.37406 -330.37406 -5.7099276e-09 -2.31282e-10 9.0949575e-09 -2.5993458e-08 -330.37406 0 1522040 -330.37406 -330.37406 1.1942847e-10 -9.1548706e-10 -3.144197e-09 4.4179695e-09 -330.37406 0 Loop time of 1.2958 on 1 procs for 986 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 = -330.373353517 -330.374055275 -330.374055275 Force two-norm initial, final = 0.341066 1.52178e-11 Force max component initial, final = 0.28125 5.47245e-12 Final line search alpha, max atom move = 1 5.47245e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 83.84 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 1.82 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 1.85 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.07 Other | | 0.1606 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522040 -330.35686 -330.35686 126.57541 138.03545 -41.858386 283.54918 -330.35686 0 1522100 -330.35776 -330.35776 2.0811871 2.6710137 2.1958179 1.3767297 -330.35776 0 1522200 -330.35778 -330.35778 0.064699639 0.38776832 -0.054651915 -0.13901749 -330.35778 0 1522300 -330.35779 -330.35779 0.560798 0.56483435 1.5428655 -0.42530586 -330.35779 0 1522400 -330.35779 -330.35779 -0.11006096 -0.13905397 -0.14761714 -0.04351176 -330.35779 0 1522500 -330.35779 -330.35779 0.0027683529 0.00055831658 0.0017704751 0.0059762669 -330.35779 0 1522565 -330.35779 -330.35779 -7.2461214e-05 -0.00013033525 -0.00032480833 0.00023775995 -330.35779 0 Loop time of 0.393718 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356858123 -330.357785337 -330.357785337 Force two-norm initial, final = 0.411024 5.39486e-07 Force max component initial, final = 0.351169 4.02355e-07 Final line search alpha, max atom move = 1 4.02355e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32559 | 0.32559 | 0.32559 | 0.0 | 82.70 Neigh | 0.020468 | 0.020468 | 0.020468 | 0.0 | 5.20 Comm | 0.011779 | 0.011779 | 0.011779 | 0.0 | 2.99 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.12 Other | | 0.03532 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522565 -330.31192 -330.31192 319.88754 160.66365 8.1923182 790.80664 -330.31192 0 1522600 -330.31643 -330.31643 15.857341 14.773951 12.962525 19.835548 -330.31643 0 1522700 -330.31659 -330.31659 -1.1415855 -3.0086557 0.1780854 -0.59418617 -330.31659 0 1522800 -330.3166 -330.3166 -0.33901354 0.92320715 -2.1141519 0.17390419 -330.3166 0 1522900 -330.3166 -330.3166 -0.035900091 -0.062725301 -0.069587569 0.024612597 -330.3166 0 1523000 -330.3166 -330.3166 -0.00054734562 -0.0033581047 0.00058221337 0.0011338545 -330.3166 0 1523100 -330.3166 -330.3166 -0.00059712318 -0.00042921899 -0.0012679002 -9.4250373e-05 -330.3166 0 1523174 -330.3166 -330.3166 -1.2028104e-05 7.0595979e-06 -5.6970488e-06 -3.7446861e-05 -330.3166 0 Loop time of 0.514428 on 1 procs for 609 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 = -330.311921158 -330.316596784 -330.316596784 Force two-norm initial, final = 1.03829 5.3021e-08 Force max component initial, final = 0.979501 4.63746e-08 Final line search alpha, max atom move = 1 4.63746e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41821 | 0.41821 | 0.41821 | 0.0 | 81.30 Neigh | 0.033471 | 0.033471 | 0.033471 | 0.0 | 6.51 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 3.11 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.11 Other | | 0.04603 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523174 -330.24824 -330.24824 396.78713 106.32345 36.937631 1047.1003 -330.24824 0 1523200 -330.25542 -330.25542 -21.336584 -26.109009 -8.725479 -29.175265 -330.25542 0 1523300 -330.25583 -330.25583 -0.25815429 -1.5251662 -0.77853063 1.529234 -330.25583 0 1523400 -330.25585 -330.25585 -0.065687327 -0.4705026 0.077265556 0.19617506 -330.25585 0 1523500 -330.25585 -330.25585 0.6299114 1.1250198 0.71185991 0.052854503 -330.25585 0 1523600 -330.25585 -330.25585 0.14678706 0.0037265538 0.27690879 0.15972583 -330.25585 0 1523700 -330.25585 -330.25585 0.031523391 0.051856051 0.0053440138 0.037370109 -330.25585 0 1523800 -330.25585 -330.25585 0.0010825156 0.0012267728 0.0011697781 0.0008509958 -330.25585 0 1523900 -330.25585 -330.25585 0.00071996026 0.00096171053 0.0010858163 0.00011235394 -330.25585 0 1524000 -330.25585 -330.25585 1.3203307e-07 1.5869661e-07 1.0480602e-07 1.3259659e-07 -330.25585 0 1524072 -330.25585 -330.25585 -1.0181034e-08 -6.7464491e-09 -1.0419639e-08 -1.3377015e-08 -330.25585 0 Loop time of 0.755182 on 1 procs for 898 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 = -330.248242454 -330.25584637 -330.25584637 Force two-norm initial, final = 1.35612 2.69445e-11 Force max component initial, final = 1.29725 1.65692e-11 Final line search alpha, max atom move = 1 1.65692e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61776 | 0.61776 | 0.61776 | 0.0 | 81.80 Neigh | 0.041251 | 0.041251 | 0.041251 | 0.0 | 5.46 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 2.84 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.11 Other | | 0.07374 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 113 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524072 -330.17391 -330.17391 411.07605 30.042151 45.844074 1157.3419 -330.17391 0 1524100 -330.18244 -330.18244 -53.68081 -105.74446 21.446019 -76.743987 -330.18244 0 1524200 -330.18286 -330.18286 -2.4832326 3.096778 -5.9568852 -4.5895907 -330.18286 0 1524300 -330.18287 -330.18287 2.4295745 2.7661777 0.54104202 3.9815039 -330.18287 0 1524400 -330.18287 -330.18287 -0.63491892 -0.6045591 -1.0760562 -0.22414148 -330.18287 0 1524500 -330.18287 -330.18287 0.067714087 0.12319809 0.020113828 0.05983034 -330.18287 0 1524600 -330.18287 -330.18287 0.020865997 0.044949346 -0.018668536 0.036317182 -330.18287 0 1524700 -330.18287 -330.18287 0.0073782473 0.0077608945 0.014553526 -0.0001796782 -330.18287 0 1524800 -330.18287 -330.18287 7.9730833e-06 6.241637e-06 5.3654083e-07 1.7141072e-05 -330.18287 0 1524809 -330.18287 -330.18287 -8.957365e-05 -6.0145809e-05 -3.7085381e-05 -0.00017148976 -330.18287 0 Loop time of 0.580994 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 = energy tolerance Energy initial, next-to-last, final = -330.1739112 -330.18287241 -330.18287241 Force two-norm initial, final = 1.49249 2.41206e-07 Force max component initial, final = 1.43422 2.12465e-07 Final line search alpha, max atom move = 1 2.12465e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46409 | 0.46409 | 0.46409 | 0.0 | 79.88 Neigh | 0.048007 | 0.048007 | 0.048007 | 0.0 | 8.26 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 3.16 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.04978 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524809 -330.0954 -330.0954 403.80724 -26.059004 52.4956 1184.9851 -330.0954 0 1524900 -330.10446 -330.10446 -3.2807806 6.2643638 -10.909959 -5.1967464 -330.10446 0 1525000 -330.1045 -330.1045 0.66460253 1.3291048 0.43325545 0.23144736 -330.1045 0 1525100 -330.1045 -330.1045 0.59422765 -0.07477795 0.55906095 1.2984 -330.1045 0 1525200 -330.1045 -330.1045 0.26017243 0.20612945 0.550568 0.023819849 -330.1045 0 1525300 -330.1045 -330.1045 0.05253242 -0.02499652 0.1138891 0.06870468 -330.1045 0 1525400 -330.1045 -330.1045 0.048868266 0.011194004 0.10653002 0.028880777 -330.1045 0 1525500 -330.1045 -330.1045 0.05937075 0.068209538 0.069711588 0.040191123 -330.1045 0 1525600 -330.1045 -330.1045 0.036226507 0.021367278 0.053519174 0.033793068 -330.1045 0 1525622 -330.1045 -330.1045 0.052738933 0.037081522 0.068306222 0.052829056 -330.1045 0 Loop time of 0.638525 on 1 procs for 813 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 = -330.095399378 -330.104498035 -330.104498035 Force two-norm initial, final = 1.5273 0.000116617 Force max component initial, final = 1.46889 8.46937e-05 Final line search alpha, max atom move = 1 8.46937e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53164 | 0.53164 | 0.53164 | 0.0 | 83.26 Neigh | 0.027606 | 0.027606 | 0.027606 | 0.0 | 4.32 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 3.01 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.12 Other | | 0.05914 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525622 -330.01817 -330.01817 385.83796 -54.844191 55.779963 1156.5781 -330.01817 0 1525700 -330.02648 -330.02648 -7.7529503 -13.417112 -2.9884751 -6.8532639 -330.02648 0 1525800 -330.02654 -330.02654 -1.061593 -1.0356716 -1.0489439 -1.1001635 -330.02654 0 1525900 -330.02655 -330.02655 0.54214159 1.736521 -1.8457286 1.7356324 -330.02655 0 1526000 -330.02655 -330.02655 -0.10543699 -0.097632761 -0.12085545 -0.097822768 -330.02655 0 1526009 -330.02655 -330.02655 -0.00049703288 -0.0061907355 0.006523422 -0.0018237851 -330.02655 0 Loop time of 0.373502 on 1 procs for 387 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 = -330.018174631 -330.026545339 -330.026545339 Force two-norm initial, final = 1.49087 1.68907e-05 Force max component initial, final = 1.43409 8.09074e-06 Final line search alpha, max atom move = 1 8.09074e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30136 | 0.30136 | 0.30136 | 0.0 | 80.69 Neigh | 0.035255 | 0.035255 | 0.035255 | 0.0 | 9.44 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 2.76 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.09 Other | | 0.02615 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526009 -329.94644 -329.94644 360.82562 -59.677371 56.077246 1086.077 -329.94644 0 1526100 -329.95364 -329.95364 9.0830635 3.8422611 39.203942 -15.797012 -329.95364 0 1526200 -329.95368 -329.95368 -0.58083523 -0.25569698 -1.1057464 -0.38106233 -329.95368 0 1526300 -329.95368 -329.95368 -0.039739595 0.10964589 -0.053424161 -0.17544052 -329.95368 0 1526400 -329.95368 -329.95368 0.05431495 0.060438686 -0.013970077 0.11647624 -329.95368 0 1526500 -329.95368 -329.95368 -7.7567839e-05 -0.0008082502 8.6260966e-05 0.00048928571 -329.95368 0 1526600 -329.95368 -329.95368 -1.3541102e-06 -7.8894145e-06 1.0784567e-05 -6.9574825e-06 -329.95368 0 1526622 -329.95368 -329.95368 -2.2774885e-06 -3.2109484e-06 1.0229211e-06 -4.6444383e-06 -329.95368 0 Loop time of 0.488871 on 1 procs for 613 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 = -329.946444446 -329.95368254 -329.95368254 Force two-norm initial, final = 1.39961 7.16869e-09 Force max component initial, final = 1.34706 5.7595e-09 Final line search alpha, max atom move = 1 5.7595e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3949 | 0.3949 | 0.3949 | 0.0 | 80.78 Neigh | 0.034539 | 0.034539 | 0.034539 | 0.0 | 7.07 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 3.24 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.11 Other | | 0.04292 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 87 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 : 1526622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526622 -329.88333 -329.88333 329.21574 -51.854565 57.496006 982.00577 -329.88333 0 1526700 -329.88898 -329.88898 -0.7472267 -1.2313466 -1.4163205 0.40598695 -329.88898 0 1526800 -329.88906 -329.88906 -0.72913218 -0.78871537 -0.32122576 -1.0774554 -329.88906 0 1526900 -329.88906 -329.88906 -0.41446663 -1.0523611 0.083561725 -0.2746005 -329.88906 0 1527000 -329.88906 -329.88906 -0.22903523 -0.2888001 -0.27054305 -0.12776252 -329.88906 0 1527100 -329.88906 -329.88906 -0.061090222 -0.12603156 0.024213683 -0.081452784 -329.88906 0 1527187 -329.88906 -329.88906 -0.0012125688 -0.00044969119 -2.7386081e-05 -0.0031606293 -329.88906 0 Loop time of 0.450594 on 1 procs for 565 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88332798 -329.889057266 -329.889057266 Force two-norm initial, final = 1.26464 4.63607e-06 Force max component initial, final = 1.21833 3.92069e-06 Final line search alpha, max atom move = 1 3.92069e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36566 | 0.36566 | 0.36566 | 0.0 | 81.15 Neigh | 0.028513 | 0.028513 | 0.028513 | 0.0 | 6.33 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.11 Other | | 0.04188 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527187 -329.82998 -329.82998 280.24909 -54.108704 50.279693 844.57628 -329.82998 0 1527200 -329.83365 -329.83365 22.639734 32.523644 8.8713311 26.524225 -329.83365 0 1527300 -329.83415 -329.83415 1.972181 9.0095037 -2.7859251 -0.30703538 -329.83415 0 1527400 -329.83416 -329.83416 1.727688 0.14831973 1.0704833 3.9642611 -329.83416 0 1527500 -329.83416 -329.83416 0.019887718 -0.027589032 0.01848883 0.068763357 -329.83416 0 1527600 -329.83416 -329.83416 0.0043398381 -0.016316922 -0.0057791232 0.035115559 -329.83416 0 1527700 -329.83416 -329.83416 0.0001599481 0.0012968975 0.00065937119 -0.0014764244 -329.83416 0 1527800 -329.83416 -329.83416 -0.012472276 -0.0053467924 -0.013385884 -0.018684152 -329.83416 0 1527805 -329.83416 -329.83416 0.0084316565 0.0061258861 0.0076197353 0.011549348 -329.83416 0 Loop time of 0.661495 on 1 procs for 618 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 = -329.829984781 -329.834158435 -329.834158435 Force two-norm initial, final = 1.0877 1.91115e-05 Force max component initial, final = 1.0481 1.43309e-05 Final line search alpha, max atom move = 1 1.43309e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53138 | 0.53138 | 0.53138 | 0.0 | 80.33 Neigh | 0.03956 | 0.03956 | 0.03956 | 0.0 | 5.98 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 3.27 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.06821 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1527805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527805 -329.78654 -329.78654 223.62034 -56.411709 39.217617 688.05512 -329.78654 0 1527900 -329.78926 -329.78926 -2.2699028 -3.0271244 -2.9527643 -0.8298196 -329.78926 0 1528000 -329.78927 -329.78927 0.40056996 0.91458292 0.54128113 -0.25415416 -329.78927 0 1528100 -329.78927 -329.78927 0.70342506 1.7303271 0.40132349 -0.021375455 -329.78927 0 1528200 -329.78927 -329.78927 0.12634282 0.18602492 0.0983008 0.094702746 -329.78927 0 1528300 -329.78927 -329.78927 -0.0020564088 0.078799907 0.2300747 -0.31504383 -329.78927 0 1528400 -329.78927 -329.78927 0.00065883435 0.0021149009 0.00022587964 -0.00036427752 -329.78927 0 1528500 -329.78927 -329.78927 0.0031192897 0.0024755367 0.0048391183 0.0020432141 -329.78927 0 1528600 -329.78927 -329.78927 4.0693889e-07 4.6715567e-07 3.4284675e-07 4.1081426e-07 -329.78927 0 1528655 -329.78927 -329.78927 -5.4639824e-09 -7.2847064e-09 5.9871825e-09 -1.5094423e-08 -329.78927 0 Loop time of 0.640442 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.78653682 -329.789266825 -329.789266825 Force two-norm initial, final = 0.886739 2.72574e-11 Force max component initial, final = 0.854065 1.87346e-11 Final line search alpha, max atom move = 1 1.87346e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 83.51 Neigh | 0.026937 | 0.026937 | 0.026937 | 0.0 | 4.21 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 3.03 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.05843 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1528655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528655 -329.75282 -329.75282 171.08562 -39.24338 30.561113 521.93914 -329.75282 0 1528700 -329.75437 -329.75437 -5.7757331 -7.2702398 -15.620532 5.5635725 -329.75437 0 1528800 -329.7544 -329.7544 3.7452677 1.8134179 3.4428068 5.9795784 -329.7544 0 1528900 -329.7544 -329.7544 0.44574723 1.0988639 0.32320419 -0.084826427 -329.7544 0 1529000 -329.7544 -329.7544 0.10977869 -0.070345826 0.13956367 0.26011823 -329.7544 0 1529100 -329.7544 -329.7544 0.15025802 0.10600725 0.11931069 0.2254561 -329.7544 0 1529200 -329.7544 -329.7544 -0.019811507 -0.039817281 -0.01917651 -0.00044073095 -329.7544 0 1529300 -329.7544 -329.7544 -0.014973161 -0.020084552 -0.0144762 -0.010358732 -329.7544 0 1529400 -329.7544 -329.7544 0.00037955049 0.00041846978 0.00031113761 0.00040904409 -329.7544 0 1529500 -329.7544 -329.7544 -1.4132571e-08 1.8898671e-08 -4.3929452e-07 3.7799813e-07 -329.7544 0 1529598 -329.7544 -329.7544 -6.9128559e-09 -5.3890368e-08 4.189088e-08 -8.7390804e-09 -329.7544 0 Loop time of 0.879051 on 1 procs for 943 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 = -329.752816122 -329.754400488 -329.754400488 Force two-norm initial, final = 0.672117 9.60994e-11 Force max component initial, final = 0.647992 6.69198e-11 Final line search alpha, max atom move = 1 6.69198e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76556 | 0.76556 | 0.76556 | 0.0 | 87.09 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 1.43 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.36 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.10 Other | | 0.07919 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 1529598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529598 -329.72921 -329.72921 124.69586 -8.0696269 21.403672 360.75354 -329.72921 0 1529600 -329.72929 -329.72929 -5.5847281 8.2380735 10.530498 -35.522756 -329.72929 0 1529700 -329.72997 -329.72997 -1.2171544 -1.6188633 0.61323822 -2.6458382 -329.72997 0 1529800 -329.72997 -329.72997 0.3301743 -0.43286073 0.54294982 0.88043381 -329.72997 0 1529900 -329.72997 -329.72997 0.020515294 0.09184308 -0.053983708 0.02368651 -329.72997 0 1530000 -329.72997 -329.72997 -0.022068122 -0.019004076 -0.010052019 -0.037148271 -329.72997 0 1530100 -329.72997 -329.72997 -3.8829648e-06 5.1483267e-05 -4.6843915e-05 -1.6288246e-05 -329.72997 0 1530200 -329.72997 -329.72997 -1.6738328e-06 3.5591486e-06 -5.8760681e-06 -2.7045789e-06 -329.72997 0 1530300 -329.72997 -329.72997 5.932136e-08 -3.1110243e-08 6.498391e-08 1.4409041e-07 -329.72997 0 1530400 -329.72997 -329.72997 -3.9740389e-09 1.5496404e-09 -2.4060242e-08 1.0588485e-08 -329.72997 0 1530411 -329.72997 -329.72997 3.532211e-08 5.6820394e-08 1.8749327e-08 3.039661e-08 -329.72997 0 Loop time of 0.76968 on 1 procs for 813 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 = -329.729207888 -329.72997065 -329.72997065 Force two-norm initial, final = 0.463493 8.34195e-11 Force max component initial, final = 0.447943 7.05626e-11 Final line search alpha, max atom move = 1 7.05626e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64957 | 0.64957 | 0.64957 | 0.0 | 84.39 Neigh | 0.013754 | 0.013754 | 0.013754 | 0.0 | 1.79 Comm | 0.050484 | 0.050484 | 0.050484 | 0.0 | 6.56 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.05493 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1530411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530411 -329.71647 -329.71647 73.073361 12.69079 11.846408 194.68289 -329.71647 0 1530500 -329.7167 -329.7167 -0.9735367 -1.3783734 -2.3051906 0.76295392 -329.7167 0 1530600 -329.7167 -329.7167 -0.066209022 -0.058262364 -0.18882652 0.048461819 -329.7167 0 1530700 -329.7167 -329.7167 -0.39111965 -0.40254729 -0.13011604 -0.64069561 -329.7167 0 1530800 -329.7167 -329.7167 -0.058222084 0.15477266 -0.075782413 -0.2536565 -329.7167 0 1530900 -329.7167 -329.7167 0.0012307382 0.011522279 -0.001437623 -0.0063924416 -329.7167 0 1531000 -329.7167 -329.7167 -4.0840925e-05 -0.00052245891 0.0011411225 -0.00074118634 -329.7167 0 1531100 -329.7167 -329.7167 1.3326085e-05 3.4940121e-05 -4.3409282e-05 4.8447416e-05 -329.7167 0 1531200 -329.7167 -329.7167 5.6988762e-07 5.5979086e-07 4.7939101e-07 6.7048098e-07 -329.7167 0 1531224 -329.7167 -329.7167 1.8391525e-08 2.2001143e-08 1.8067532e-08 1.5105899e-08 -329.7167 0 Loop time of 0.733013 on 1 procs for 813 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 = -329.716471569 -329.716704808 -329.716704808 Force two-norm initial, final = 0.250871 4.55693e-11 Force max component initial, final = 0.241761 2.73232e-11 Final line search alpha, max atom move = 1 2.73232e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61488 | 0.61488 | 0.61488 | 0.0 | 83.88 Neigh | 0.0091863 | 0.0091863 | 0.0091863 | 0.0 | 1.25 Comm | 0.034254 | 0.034254 | 0.034254 | 0.0 | 4.67 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.11 Other | | 0.07378 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1531224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531224 -329.71509 -329.71509 9.0160617 3.4247927 1.562493 22.060899 -329.71509 0 1531300 -329.71511 -329.71511 0.49651427 0.33197834 0.76059337 0.3969711 -329.71511 0 1531400 -329.71511 -329.71511 -0.30872798 -0.039766253 -0.36925027 -0.5171674 -329.71511 0 1531500 -329.71511 -329.71511 -0.3570533 -0.74414734 -0.18831637 -0.1386962 -329.71511 0 1531600 -329.71511 -329.71511 0.18974735 0.25566453 0.33878177 -0.025204258 -329.71511 0 1531700 -329.71511 -329.71511 0.01638582 -0.01504758 -0.037138843 0.10134388 -329.71511 0 1531800 -329.71511 -329.71511 -0.06461408 -0.070118599 -0.085807734 -0.037915908 -329.71511 0 1531830 -329.71511 -329.71511 0.057030797 0.049369143 0.040774858 0.08094839 -329.71511 0 Loop time of 0.55595 on 1 procs for 606 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 = -329.715094222 -329.715110942 -329.715110942 Force two-norm initial, final = 0.0325072 0.000140481 Force max component initial, final = 0.0273975 0.00010053 Final line search alpha, max atom move = 1 0.00010053 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46105 | 0.46105 | 0.46105 | 0.0 | 82.93 Neigh | 0.0038316 | 0.0038316 | 0.0038316 | 0.0 | 0.69 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 2.33 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.07745 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531830 -329.72506 -329.72506 -55.523028 -11.013419 -8.137098 -147.41857 -329.72506 0 1531900 -329.7252 -329.7252 -1.119305 -1.7917249 -1.5759896 0.0097996514 -329.7252 0 1532000 -329.7252 -329.7252 -0.20921843 0.053316294 -0.70448071 0.023509115 -329.7252 0 1532100 -329.7252 -329.7252 0.27393141 0.20982678 0.50170271 0.11026475 -329.7252 0 1532200 -329.7252 -329.7252 0.087135486 0.062335239 0.11318339 0.085887826 -329.7252 0 1532300 -329.7252 -329.7252 0.0013080305 0.00034567606 0.001338645 0.0022397705 -329.7252 0 1532355 -329.7252 -329.7252 -6.3658601e-05 2.5167104e-05 -0.00019375641 -2.2386499e-05 -329.7252 0 Loop time of 0.642485 on 1 procs for 525 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 = -329.725056561 -329.72520366 -329.72520366 Force two-norm initial, final = 0.190678 6.51135e-07 Force max component initial, final = 0.183081 2.40614e-07 Final line search alpha, max atom move = 1 2.40614e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54973 | 0.54973 | 0.54973 | 0.0 | 85.56 Neigh | 0.011418 | 0.011418 | 0.011418 | 0.0 | 1.78 Comm | 0.012747 | 0.012747 | 0.012747 | 0.0 | 1.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.08 Other | | 0.06794 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1532355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532355 -329.74592 -329.74592 -107.41371 0.85571836 -17.021057 -306.0758 -329.74592 0 1532400 -329.74649 -329.74649 -14.063242 -10.48697 -9.6056877 -22.097067 -329.74649 0 1532500 -329.7465 -329.7465 1.0253639 1.8137135 0.45300184 0.80937643 -329.7465 0 1532600 -329.7465 -329.7465 0.7577555 0.36851369 -0.19870159 2.1034544 -329.7465 0 1532700 -329.7465 -329.7465 0.18418935 0.050638136 0.42274344 0.079186482 -329.7465 0 1532800 -329.7465 -329.7465 0.01653639 0.46137127 0.27590894 -0.68767103 -329.7465 0 1532900 -329.7465 -329.7465 0.032481495 0.031366777 0.025640694 0.040437015 -329.7465 0 1533000 -329.7465 -329.7465 -0.00056588316 -0.0012223284 0.00077027856 -0.0012455996 -329.7465 0 1533057 -329.7465 -329.7465 7.2713733e-05 5.6048337e-05 8.8467756e-05 7.3625106e-05 -329.7465 0 Loop time of 0.749665 on 1 procs for 702 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.745915501 -329.746500157 -329.746500157 Force two-norm initial, final = 0.393698 1.85977e-07 Force max component initial, final = 0.3801 1.09853e-07 Final line search alpha, max atom move = 1 1.09853e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63695 | 0.63695 | 0.63695 | 0.0 | 84.96 Neigh | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.73 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.10 Other | | 0.07276 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1533057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533057 -329.77696 -329.77696 -148.31571 28.651318 -25.03375 -448.56469 -329.77696 0 1533100 -329.77815 -329.77815 -12.709971 -1.7161524 -16.32121 -20.09255 -329.77815 0 1533200 -329.77821 -329.77821 -7.0760593 -7.0562502 -0.3176893 -13.854238 -329.77821 0 1533300 -329.77823 -329.77823 -5.2263301 -21.300077 -5.6784557 11.299542 -329.77823 0 1533400 -329.77824 -329.77824 -0.50397668 -1.1527827 -0.21612339 -0.14302399 -329.77824 0 1533500 -329.77824 -329.77824 0.01297392 -0.076408607 0.043038167 0.0722922 -329.77824 0 1533600 -329.77824 -329.77824 -0.0035767663 -0.011389044 0.0089092593 -0.0082505147 -329.77824 0 1533700 -329.77824 -329.77824 -1.2625228e-05 0.0019752291 -0.0021659458 0.00015284101 -329.77824 0 1533800 -329.77824 -329.77824 -4.1448683e-07 6.1547179e-06 6.058005e-06 -1.3456183e-05 -329.77824 0 1533888 -329.77824 -329.77824 3.3917622e-09 1.2227923e-07 6.3342676e-09 -1.1843821e-07 -329.77824 0 Loop time of 0.876287 on 1 procs for 831 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 = -329.77695623 -329.77823641 -329.77823641 Force two-norm initial, final = 0.57771 2.15392e-10 Force max component initial, final = 0.556998 1.5181e-10 Final line search alpha, max atom move = 1 1.5181e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73281 | 0.73281 | 0.73281 | 0.0 | 83.63 Neigh | 0.052852 | 0.052852 | 0.052852 | 0.0 | 6.03 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 2.66 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.06639 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533888 -329.81771 -329.81771 -191.84836 44.90186 -32.574067 -587.87289 -329.81771 0 1533900 -329.81973 -329.81973 -12.941544 -46.821259 28.509208 -20.51258 -329.81973 0 1534000 -329.81996 -329.81996 -10.922102 -8.1707205 -0.57553802 -24.020048 -329.81996 0 1534100 -329.81997 -329.81997 0.66125289 1.1160461 1.2498711 -0.38215859 -329.81997 0 1534200 -329.81997 -329.81997 0.89646788 -0.32538186 1.068843 1.9459425 -329.81997 0 1534300 -329.81997 -329.81997 -0.067235031 0.14334267 -0.21894387 -0.12610389 -329.81997 0 1534400 -329.81997 -329.81997 0.026602587 0.0079836377 0.034780336 0.037043786 -329.81997 0 1534500 -329.81997 -329.81997 -0.010025044 -0.03344265 -0.0021066628 0.0054741805 -329.81997 0 1534600 -329.81997 -329.81997 9.2919873e-05 0.00025997826 -7.1311519e-05 9.0092877e-05 -329.81997 0 1534700 -329.81997 -329.81997 6.6299711e-09 -8.7132835e-07 -5.5317173e-07 1.44439e-06 -329.81997 0 1534800 -329.81997 -329.81997 -1.7441363e-10 -7.6477108e-10 -6.8204142e-10 9.2357162e-10 -329.81997 0 1534805 -329.81997 -329.81997 -2.3036626e-08 -1.7877309e-08 -2.1772687e-08 -2.9459882e-08 -329.81997 0 Loop time of 0.853776 on 1 procs for 917 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.817713818 -329.819967404 -329.819967404 Force two-norm initial, final = 0.757431 5.13329e-11 Force max component initial, final = 0.729887 3.65797e-11 Final line search alpha, max atom move = 1 3.65797e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70981 | 0.70981 | 0.70981 | 0.0 | 83.14 Neigh | 0.029383 | 0.029383 | 0.029383 | 0.0 | 3.44 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.78 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.11 Other | | 0.08969 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534805 -329.86834 -329.86834 -241.45967 41.522362 -40.201779 -725.69959 -329.86834 0 1534900 -329.87184 -329.87184 -11.647762 -21.0021 -12.578731 -1.3624554 -329.87184 0 1535000 -329.87187 -329.87187 -0.46781472 -0.33785605 -0.088714496 -0.97687362 -329.87187 0 1535100 -329.87187 -329.87187 -0.38026936 -0.75114854 -0.56822244 0.17856291 -329.87187 0 1535200 -329.87187 -329.87187 -0.41167453 -0.28794311 -0.93001396 -0.017066527 -329.87187 0 1535300 -329.87187 -329.87187 -0.020102609 -0.048520264 -0.03420088 0.022413317 -329.87187 0 1535338 -329.87187 -329.87187 -0.00095815524 -0.0043472908 -0.0022717318 0.0037445569 -329.87187 0 Loop time of 0.787386 on 1 procs for 533 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 = -329.868337037 -329.871871074 -329.871871074 Force two-norm initial, final = 0.933571 1.11929e-05 Force max component initial, final = 0.900855 5.39476e-06 Final line search alpha, max atom move = 1 5.39476e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65797 | 0.65797 | 0.65797 | 0.0 | 83.56 Neigh | 0.046673 | 0.046673 | 0.046673 | 0.0 | 5.93 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 2.10 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.07 Other | | 0.06554 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535338 -329.92927 -329.92927 -287.64163 34.162079 -45.56659 -851.52036 -329.92927 0 1535400 -329.9342 -329.9342 -6.5879541 -18.002906 -11.136312 9.375356 -329.9342 0 1535500 -329.93427 -329.93427 -1.1809591 0.83954311 -8.100642 3.7182217 -329.93427 0 1535600 -329.93427 -329.93427 -0.23952437 -0.29440237 -0.19485704 -0.22931371 -329.93427 0 1535700 -329.93427 -329.93427 -0.13087917 -0.22750128 -0.088868047 -0.076268174 -329.93427 0 1535800 -329.93427 -329.93427 -0.0011743807 -0.00064976803 -0.0018787916 -0.00099458249 -329.93427 0 1535900 -329.93427 -329.93427 -0.00022554158 -0.00020611368 -0.00012851324 -0.00034199783 -329.93427 0 1536000 -329.93427 -329.93427 -1.837736e-06 -2.8569615e-06 -1.9083299e-06 -7.4791652e-07 -329.93427 0 1536100 -329.93427 -329.93427 -2.2190068e-07 -2.5070485e-07 -1.8943695e-07 -2.2556023e-07 -329.93427 0 1536153 -329.93427 -329.93427 -5.2387015e-09 -5.3862787e-09 -9.1376102e-09 -1.1922157e-09 -329.93427 0 Loop time of 1.0983 on 1 procs for 815 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929269842 -329.934274625 -329.934274625 Force two-norm initial, final = 1.09434 1.39929e-11 Force max component initial, final = 1.05681 1.13375e-11 Final line search alpha, max atom move = 1 1.13375e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84695 | 0.84695 | 0.84695 | 0.0 | 77.11 Neigh | 0.11386 | 0.11386 | 0.11386 | 0.0 | 10.37 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 4.45 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.07 Other | | 0.08777 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536153 -330.00008 -330.00008 -322.49688 33.872743 -50.710767 -950.65263 -330.00008 0 1536200 -330.00635 -330.00635 -9.0141455 -7.1619467 -16.757079 -3.1234113 -330.00635 0 1536300 -330.00648 -330.00648 -2.0919268 -0.32663816 -5.5542344 -0.39490772 -330.00648 0 1536400 -330.00649 -330.00649 -0.41559739 -0.60619808 -0.66343909 0.022844991 -330.00649 0 1536500 -330.00649 -330.00649 -0.097422552 0.16912305 -0.064552148 -0.39683856 -330.00649 0 1536600 -330.00649 -330.00649 -0.00091634773 -0.010829578 0.008765516 -0.00068498133 -330.00649 0 1536700 -330.00649 -330.00649 -0.00092712797 -0.0020368949 -0.0020833197 0.0013388308 -330.00649 0 1536800 -330.00649 -330.00649 0.0010474608 0.0013486538 0.0006278607 0.0011658678 -330.00649 0 1536806 -330.00649 -330.00649 0.00063816537 0.0013050928 0.00032863905 0.00028076425 -330.00649 0 Loop time of 0.616067 on 1 procs for 653 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 = -330.00007789 -330.00648662 -330.00648662 Force two-norm initial, final = 1.22174 1.71044e-06 Force max component initial, final = 1.17952 1.61854e-06 Final line search alpha, max atom move = 1 1.61854e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5274 | 0.5274 | 0.5274 | 0.0 | 85.61 Neigh | 0.026045 | 0.026045 | 0.026045 | 0.0 | 4.23 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.58 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.04598 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536806 -330.07841 -330.07841 -333.27787 44.815688 -46.422928 -998.22636 -330.07841 0 1536900 -330.0858 -330.0858 18.285831 10.502802 22.294849 22.059842 -330.0858 0 1537000 -330.08589 -330.08589 -1.0081369 -1.2796652 -1.1496776 -0.59506783 -330.08589 0 1537100 -330.08589 -330.08589 -1.0530665 -0.55655988 -3.6600185 1.0573788 -330.08589 0 1537200 -330.08589 -330.08589 0.076780893 0.071209531 0.083162241 0.075970908 -330.08589 0 1537300 -330.08589 -330.08589 -0.022401964 -0.0063750574 -0.045342544 -0.015488292 -330.08589 0 1537400 -330.08589 -330.08589 -0.00016248503 3.1827063e-05 -0.00055508013 3.5797987e-05 -330.08589 0 1537500 -330.08589 -330.08589 -2.6247281e-06 -2.9931039e-05 -3.3600134e-05 5.5656989e-05 -330.08589 0 1537600 -330.08589 -330.08589 -4.6353647e-08 -6.8905958e-08 -5.2679954e-08 -1.7475028e-08 -330.08589 0 1537641 -330.08589 -330.08589 1.6588437e-07 1.4367314e-07 1.9221739e-07 1.6176258e-07 -330.08589 0 Loop time of 1.05385 on 1 procs for 835 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 = -330.07841497 -330.085891051 -330.085891051 Force two-norm initial, final = 1.28457 3.59232e-10 Force max component initial, final = 1.23819 2.38358e-10 Final line search alpha, max atom move = 1 2.38358e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81729 | 0.81729 | 0.81729 | 0.0 | 77.55 Neigh | 0.099268 | 0.099268 | 0.099268 | 0.0 | 9.42 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 2.01 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.1151 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 123 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 : 1537641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537641 -330.15985 -330.15985 -337.67002 35.923038 -46.646631 -1002.2865 -330.15985 0 1537700 -330.16762 -330.16762 24.391934 -11.553785 24.095822 60.633764 -330.16762 0 1537800 -330.1678 -330.1678 5.9357487 5.8689208 3.2056591 8.7326663 -330.1678 0 1537900 -330.16781 -330.16781 -0.043124035 -0.20789393 -0.048500369 0.12702219 -330.16781 0 1538000 -330.16781 -330.16781 0.0017081964 0.011875068 -0.006066506 -0.00068397238 -330.16781 0 1538100 -330.16781 -330.16781 -2.8607386e-05 -7.5080476e-05 -5.2237152e-05 4.149547e-05 -330.16781 0 1538200 -330.16781 -330.16781 -6.8994479e-06 -1.0346954e-05 -3.2617002e-06 -7.0896899e-06 -330.16781 0 1538300 -330.16781 -330.16781 -4.5595346e-09 -5.2994232e-09 -5.0467031e-09 -3.3324774e-09 -330.16781 0 1538301 -330.16781 -330.16781 4.2865366e-09 1.9790445e-09 3.3480087e-09 7.5325564e-09 -330.16781 0 Loop time of 0.855866 on 1 procs for 660 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 = -330.159846593 -330.16780589 -330.16780589 Force two-norm initial, final = 1.29149 1.38818e-11 Force max component initial, final = 1.24286 9.34276e-12 Final line search alpha, max atom move = 1 9.34276e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70771 | 0.70771 | 0.70771 | 0.0 | 82.69 Neigh | 0.036229 | 0.036229 | 0.036229 | 0.0 | 4.23 Comm | 0.032407 | 0.032407 | 0.032407 | 0.0 | 3.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.07878 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1538301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538301 -330.2384 -330.2384 -326.61704 7.9658655 -42.128494 -945.6885 -330.2384 0 1538400 -330.24613 -330.24613 -14.004279 -16.195429 4.0508811 -29.86829 -330.24613 0 1538500 -330.24614 -330.24614 -2.008435 -3.3953689 -2.3381048 -0.29183132 -330.24614 0 1538600 -330.24614 -330.24614 -1.1366126 -3.2207669 1.1861951 -1.3752661 -330.24614 0 1538700 -330.24614 -330.24614 -1.0104308 -1.1822873 -1.5255127 -0.3234922 -330.24614 0 1538783 -330.24614 -330.24614 0.018853297 0.022424482 0.034631043 -0.00049563465 -330.24614 0 Loop time of 0.389851 on 1 procs for 482 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 = -330.238404195 -330.246138829 -330.246138829 Force two-norm initial, final = 1.22025 7.81893e-05 Force max component initial, final = 1.17234 4.29201e-05 Final line search alpha, max atom move = 1 4.29201e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31412 | 0.31412 | 0.31412 | 0.0 | 80.57 Neigh | 0.026762 | 0.026762 | 0.026762 | 0.0 | 6.86 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 3.22 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.11 Other | | 0.0359 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538783 -330.30726 -330.30726 -301.82463 -40.851126 -38.299175 -826.32358 -330.30726 0 1538800 -330.313 -330.313 -25.95744 -110.08351 -27.556717 59.767907 -330.313 0 1538900 -330.31372 -330.31372 -23.437841 -30.299324 -17.720106 -22.294093 -330.31372 0 1539000 -330.31373 -330.31373 -0.45720236 -0.7592916 0.024353829 -0.63666931 -330.31373 0 1539100 -330.31373 -330.31373 -0.16506049 -0.16432924 -0.20799246 -0.12285977 -330.31373 0 1539200 -330.31373 -330.31373 -0.14102945 -0.15425488 0.18994191 -0.45877538 -330.31373 0 1539300 -330.31373 -330.31373 -0.11443028 -0.17039768 -0.088143224 -0.084749928 -330.31373 0 1539400 -330.31373 -330.31373 8.2455773e-05 0.00010957783 -7.4404942e-05 0.00021219443 -330.31373 0 1539500 -330.31373 -330.31373 -1.7654583e-05 -9.0395717e-06 -2.4392305e-05 -1.9531872e-05 -330.31373 0 1539600 -330.31373 -330.31373 -2.7724929e-09 4.2747563e-08 -1.5240929e-07 1.0134424e-07 -330.31373 0 1539665 -330.31373 -330.31373 -6.8208995e-09 -4.894115e-09 -1.0530727e-08 -5.0378564e-09 -330.31373 0 Loop time of 0.74788 on 1 procs for 882 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307256655 -330.313725972 -330.313725972 Force two-norm initial, final = 1.06904 1.68139e-11 Force max component initial, final = 1.02409 1.30477e-11 Final line search alpha, max atom move = 1 1.30477e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59093 | 0.59093 | 0.59093 | 0.0 | 79.01 Neigh | 0.05467 | 0.05467 | 0.05467 | 0.0 | 7.31 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.88 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.11 Other | | 0.07975 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539665 -330.35892 -330.35892 -236.0168 -80.326251 -19.021954 -608.7022 -330.35892 0 1539700 -330.36274 -330.36274 -1.8444446 14.38092 44.427353 -64.341607 -330.36274 0 1539800 -330.36294 -330.36294 -2.4917415 2.0516047 -2.5933166 -6.9335127 -330.36294 0 1539900 -330.36295 -330.36295 0.082019426 0.098220928 0.097574673 0.050262678 -330.36295 0 1540000 -330.36295 -330.36295 -0.015961585 -0.0088520212 -0.048925403 0.0098926693 -330.36295 0 1540053 -330.36295 -330.36295 0.026994762 0.021032102 0.053033819 0.0069183666 -330.36295 0 Loop time of 0.292791 on 1 procs for 388 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 = -330.358923287 -330.362946734 -330.362946734 Force two-norm initial, final = 0.794061 9.27265e-05 Force max component initial, final = 0.754189 6.56924e-05 Final line search alpha, max atom move = 1 6.56924e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23088 | 0.23088 | 0.23088 | 0.0 | 78.85 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 9.07 Comm | 0.0096354 | 0.0096354 | 0.0096354 | 0.0 | 3.29 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.11 Other | | 0.02533 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540053 -330.38689 -330.38689 -114.97668 -89.395556 17.365636 -272.90012 -330.38689 0 1540100 -330.3879 -330.3879 4.0793119 -5.1891116 15.756372 1.6706751 -330.3879 0 1540200 -330.38794 -330.38794 0.17461199 -0.67638938 0.3658663 0.83435904 -330.38794 0 1540300 -330.38794 -330.38794 -0.23793676 -0.73026792 -0.42713144 0.44358908 -330.38794 0 1540400 -330.38794 -330.38794 -0.15670135 0.00010516569 -0.32397816 -0.14623107 -330.38794 0 1540500 -330.38794 -330.38794 0.07564359 0.044858002 0.13578195 0.046290816 -330.38794 0 1540600 -330.38794 -330.38794 0.014580223 0.019876828 0.028991612 -0.0051277708 -330.38794 0 1540691 -330.38794 -330.38794 -0.00034732271 -0.00092039382 0.00011158717 -0.00023316148 -330.38794 0 Loop time of 0.965009 on 1 procs for 638 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 = -330.386887807 -330.387941343 -330.387941343 Force two-norm initial, final = 0.373448 1.22602e-06 Force max component initial, final = 0.338052 1.14e-06 Final line search alpha, max atom move = 1 1.14e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84821 | 0.84821 | 0.84821 | 0.0 | 87.90 Neigh | 0.025697 | 0.025697 | 0.025697 | 0.0 | 2.66 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 1.66 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.07436 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1540691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540691 -330.3869 -330.3869 69.599902 -65.194443 82.502641 191.49151 -330.3869 0 1540700 -330.38725 -330.38725 44.695251 -63.049906 43.393634 153.74202 -330.38725 0 1540800 -330.38735 -330.38735 0.66078393 2.4852305 -0.041657985 -0.46122069 -330.38735 0 1540900 -330.38735 -330.38735 -1.748631 -1.0623537 0.057391135 -4.2409305 -330.38735 0 1541000 -330.38735 -330.38735 -0.35235902 -0.82716573 -0.17573165 -0.054179668 -330.38735 0 1541100 -330.38735 -330.38735 0.027370558 0.16678857 -0.025514811 -0.059162087 -330.38735 0 1541200 -330.38735 -330.38735 -0.0062082507 -0.0033630661 -0.006396156 -0.0088655299 -330.38735 0 1541300 -330.38735 -330.38735 -4.4372408e-05 -3.0656486e-05 0.00017591653 -0.00027837727 -330.38735 0 1541400 -330.38735 -330.38735 -1.3872238e-06 -7.5936967e-07 -3.6999278e-07 -3.0323089e-06 -330.38735 0 1541488 -330.38735 -330.38735 -1.3448896e-08 -1.2878322e-08 -8.9208134e-09 -1.8547553e-08 -330.38735 0 Loop time of 1.22903 on 1 procs for 797 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 = -330.386898945 -330.387351262 -330.387351262 Force two-norm initial, final = 0.282656 3.29268e-11 Force max component initial, final = 0.23718 2.29715e-11 Final line search alpha, max atom move = 1 2.29715e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0801 | 1.0801 | 1.0801 | 0.0 | 87.88 Neigh | 0.047307 | 0.047307 | 0.047307 | 0.0 | 3.85 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 1.52 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.08207 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1541488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541488 -330.36087 -330.36087 203.29216 -73.597344 137.95718 545.51664 -330.36087 0 1541500 -330.36296 -330.36296 -15.464902 -28.335971 -14.00672 -4.0520136 -330.36296 0 1541600 -330.36323 -330.36323 2.7012306 4.6078495 -2.5615977 6.05744 -330.36323 0 1541700 -330.36323 -330.36323 -3.957962 -4.0007136 -5.0476499 -2.8255226 -330.36323 0 1541800 -330.36323 -330.36323 -0.0100736 -0.029516858 -0.030250734 0.029546792 -330.36323 0 1541900 -330.36323 -330.36323 0.00023222539 0.00076898748 0.00080431421 -0.00087662551 -330.36323 0 1542000 -330.36323 -330.36323 -1.9339106e-08 -5.2070812e-09 -3.4986288e-09 -4.9311607e-08 -330.36323 0 1542100 -330.36323 -330.36323 -7.6993557e-08 -3.1668894e-08 -6.8009792e-08 -1.3130199e-07 -330.36323 0 1542155 -330.36323 -330.36323 7.007623e-09 1.4468779e-08 4.747803e-09 1.8062868e-09 -330.36323 0 Loop time of 0.623558 on 1 procs for 667 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 = -330.360872975 -330.3632316 -330.3632316 Force two-norm initial, final = 0.730403 1.96476e-11 Force max component initial, final = 0.675709 1.79289e-11 Final line search alpha, max atom move = 1 1.79289e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46064 | 0.46064 | 0.46064 | 0.0 | 73.87 Neigh | 0.093371 | 0.093371 | 0.093371 | 0.0 | 14.97 Comm | 0.017327 | 0.017327 | 0.017327 | 0.0 | 2.78 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.11 Other | | 0.05139 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1542155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542155 -330.31763 -330.31763 260.64096 -101.51967 163.34346 720.0991 -330.31763 0 1542200 -330.32141 -330.32141 -10.653971 -20.313311 -3.7723802 -7.8762207 -330.32141 0 1542300 -330.32148 -330.32148 -0.43909116 -0.10544803 -0.32508297 -0.8867425 -330.32148 0 1542400 -330.32149 -330.32149 -0.41508591 -1.327172 -0.39475318 0.47666745 -330.32149 0 1542500 -330.32149 -330.32149 -0.52907453 -0.604143 0.044498784 -1.0275794 -330.32149 0 1542600 -330.32149 -330.32149 0.12598313 0.19406554 0.0093929609 0.17449087 -330.32149 0 1542700 -330.32149 -330.32149 0.094733543 0.10739548 0.10467331 0.072131835 -330.32149 0 1542800 -330.32149 -330.32149 0.087062974 0.042433844 0.13458615 0.084168933 -330.32149 0 1542900 -330.32149 -330.32149 -0.0045372947 -0.034624307 -0.0056357811 0.026648204 -330.32149 0 1543000 -330.32149 -330.32149 0.00080159348 0.0014289637 0.0016938988 -0.0007180821 -330.32149 0 1543100 -330.32149 -330.32149 8.5812295e-05 0.00035728769 0.00130094 -0.0014007909 -330.32149 0 1543196 -330.32149 -330.32149 -9.9008331e-07 -1.2572518e-05 0.00011034263 -0.00010074036 -330.32149 0 Loop time of 0.967569 on 1 procs for 1041 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 = -330.317629132 -330.321486772 -330.321486772 Force two-norm initial, final = 0.959568 1.87e-07 Force max component initial, final = 0.892079 1.36704e-07 Final line search alpha, max atom move = 1 1.36704e-07 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78555 | 0.78555 | 0.78555 | 0.0 | 81.19 Neigh | 0.034804 | 0.034804 | 0.034804 | 0.0 | 3.60 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 2.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.11 Other | | 0.1183 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543196 -330.26481 -330.26481 276.30299 -125.03445 166.32424 787.61919 -330.26481 0 1543200 -330.26624 -330.26624 -370.84165 -402.93715 -950.15701 240.56921 -330.26624 0 1543300 -330.26928 -330.26928 0.32421428 2.2672421 -5.3210936 4.0264943 -330.26928 0 1543400 -330.26928 -330.26928 0.91524558 0.83606472 1.6646925 0.24497955 -330.26928 0 1543500 -330.26928 -330.26928 1.8653424 1.9719715 0.053992178 3.5700637 -330.26928 0 1543600 -330.26928 -330.26928 0.26386317 0.070144149 0.74223762 -0.02079227 -330.26928 0 1543700 -330.26929 -330.26929 0.051698948 0.062734721 -0.006242033 0.098604155 -330.26929 0 1543800 -330.26929 -330.26929 0.028774182 0.048113227 0.026939527 0.011269792 -330.26929 0 1543900 -330.26929 -330.26929 0.0016522443 0.032749588 -0.040261829 0.012468974 -330.26929 0 1543977 -330.26929 -330.26929 9.8284677e-05 -0.00063074605 0.00019234555 0.00073325453 -330.26929 0 Loop time of 0.83499 on 1 procs for 781 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 = -330.264807516 -330.269285012 -330.269285012 Force two-norm initial, final = 1.04873 1.87707e-06 Force max component initial, final = 0.975888 9.08358e-07 Final line search alpha, max atom move = 1 9.08358e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70147 | 0.70147 | 0.70147 | 0.0 | 84.01 Neigh | 0.037637 | 0.037637 | 0.037637 | 0.0 | 4.51 Comm | 0.032858 | 0.032858 | 0.032858 | 0.0 | 3.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.0621 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1543977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543977 -330.315 -330.315 -197.60413 -40.314319 0.76262861 -553.26069 -330.315 0 1544000 -330.3174 -330.3174 4.126048 -22.258507 52.332585 -17.695934 -330.3174 0 1544100 -330.31756 -330.31756 -0.70087432 -1.5188484 -0.80422026 0.22044574 -330.31756 0 1544200 -330.31756 -330.31756 -0.4702883 -1.7234187 0.15658613 0.15596765 -330.31756 0 1544300 -330.31756 -330.31756 0.076592071 0.026910901 0.10838591 0.094479404 -330.31756 0 1544400 -330.31756 -330.31756 0.0010801808 0.00084193088 0.00032205301 0.0020765584 -330.31756 0 1544418 -330.31756 -330.31756 0.0059738601 0.0027967647 0.0048535064 0.010271309 -330.31756 0 Loop time of 0.357285 on 1 procs for 441 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315004331 -330.317558977 -330.317558977 Force two-norm initial, final = 0.71606 1.46081e-05 Force max component initial, final = 0.685636 1.27306e-05 Final line search alpha, max atom move = 1 1.27306e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2916 | 0.2916 | 0.2916 | 0.0 | 81.61 Neigh | 0.019793 | 0.019793 | 0.019793 | 0.0 | 5.54 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 3.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.12 Other | | 0.03384 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1544418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544418 -330.26104 -330.26104 256.7321 -143.81466 180.37019 733.64077 -330.26104 0 1544500 -330.26488 -330.26488 15.203558 -12.748084 40.407519 17.95124 -330.26488 0 1544600 -330.26492 -330.26492 1.9284071 -0.25728775 5.1452935 0.89721561 -330.26492 0 1544700 -330.26492 -330.26492 0.76835265 0.23299511 0.0021098304 2.069953 -330.26492 0 1544800 -330.26492 -330.26492 -0.094645278 0.099362144 -0.37517852 -0.0081194601 -330.26492 0 1544900 -330.26492 -330.26492 -0.091343762 -0.037581714 -0.060215464 -0.17623411 -330.26492 0 1545000 -330.26492 -330.26492 -0.05605068 0.011184247 -0.09099555 -0.088340736 -330.26492 0 1545100 -330.26492 -330.26492 -0.039780399 -0.0015945932 -0.10461197 -0.013134632 -330.26492 0 1545200 -330.26492 -330.26492 0.0021115213 -0.0037526787 0.0033521229 0.0067351197 -330.26492 0 1545300 -330.26492 -330.26492 5.9739234e-05 -2.9853716e-05 -5.823962e-05 0.00026731104 -330.26492 0 1545400 -330.26492 -330.26492 1.7715836e-07 2.8151351e-06 -3.4733666e-06 1.1897065e-06 -330.26492 0 1545500 -330.26492 -330.26492 8.5817705e-08 2.3212675e-08 1.1776642e-07 1.1647402e-07 -330.26492 0 1545600 -330.26492 -330.26492 -5.2335239e-09 -9.6982078e-09 -1.2934447e-08 6.9320829e-09 -330.26492 0 1545605 -330.26492 -330.26492 4.0803546e-09 9.1579273e-09 8.1891731e-09 -5.1060366e-09 -330.26492 0 Loop time of 1.12163 on 1 procs for 1187 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 = -330.26103697 -330.264924471 -330.264924471 Force two-norm initial, final = 0.989258 1.69863e-11 Force max component initial, final = 0.909038 1.13525e-11 Final line search alpha, max atom move = 1 1.13525e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94255 | 0.94255 | 0.94255 | 0.0 | 84.03 Neigh | 0.052009 | 0.052009 | 0.052009 | 0.0 | 4.64 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 2.81 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.11 Other | | 0.09412 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545605 -330.20852 -330.20852 242.77857 -129.08184 163.05318 694.36437 -330.20852 0 1545700 -330.21187 -330.21187 -16.760404 -21.647291 -14.015989 -14.617933 -330.21187 0 1545800 -330.21187 -330.21187 0.50385557 1.010637 -0.059268276 0.56019793 -330.21187 0 1545900 -330.21187 -330.21187 1.4627121 0.62262127 2.6963703 1.0691449 -330.21187 0 1546000 -330.21187 -330.21187 0.0010511695 0.0099501193 0.017844703 -0.024641314 -330.21187 0 1546100 -330.21187 -330.21187 0.0011697706 0.00094826352 0.0016227895 0.0009382586 -330.21187 0 1546200 -330.21187 -330.21187 3.7902898e-06 1.0053876e-06 2.7743046e-06 7.5911771e-06 -330.21187 0 1546300 -330.21187 -330.21187 -1.9605057e-09 -4.4828845e-07 -5.0814806e-10 4.4291509e-07 -330.21187 0 1546394 -330.21187 -330.21187 1.7100805e-08 2.0905666e-08 2.7071494e-09 2.76896e-08 -330.21187 0 Loop time of 0.743434 on 1 procs for 789 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 = -330.208518456 -330.211870628 -330.211870628 Force two-norm initial, final = 0.93214 4.59313e-11 Force max component initial, final = 0.86052 3.43102e-11 Final line search alpha, max atom move = 1 3.43102e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61153 | 0.61153 | 0.61153 | 0.0 | 82.26 Neigh | 0.028534 | 0.028534 | 0.028534 | 0.0 | 3.84 Comm | 0.020904 | 0.020904 | 0.020904 | 0.0 | 2.81 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.11 Other | | 0.08153 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1546394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546394 -330.16021 -330.16021 221.51597 -95.352572 141.29477 618.6057 -330.16021 0 1546400 -330.16207 -330.16207 45.387625 185.67176 -15.015103 -34.493784 -330.16207 0 1546500 -330.16283 -330.16283 2.7532022 10.820029 -1.814845 -0.74557778 -330.16283 0 1546600 -330.16284 -330.16284 0.40574261 0.37356497 0.86196745 -0.018304585 -330.16284 0 1546700 -330.16284 -330.16284 0.46319082 0.40925788 0.59271292 0.38760166 -330.16284 0 1546800 -330.16284 -330.16284 0.0038613374 0.19320488 -0.10382201 -0.07779886 -330.16284 0 1546900 -330.16284 -330.16284 0.00012860636 -0.00011957487 0.00075219953 -0.00024680559 -330.16284 0 1547000 -330.16284 -330.16284 4.3914236e-07 -6.0255618e-06 -1.2189988e-06 8.5619877e-06 -330.16284 0 1547100 -330.16284 -330.16284 -1.6418616e-07 -4.5856717e-08 -2.2925189e-07 -2.1744987e-07 -330.16284 0 1547200 -330.16284 -330.16284 6.0132796e-09 7.5715209e-09 7.5192912e-09 2.9490267e-09 -330.16284 0 1547216 -330.16284 -330.16284 -8.6904558e-09 -1.1346854e-08 -1.0326659e-08 -4.3978541e-09 -330.16284 0 Loop time of 0.806107 on 1 procs for 822 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 = -330.160211882 -330.162836557 -330.162836557 Force two-norm initial, final = 0.82519 2.23805e-11 Force max component initial, final = 0.766754 1.40688e-11 Final line search alpha, max atom move = 1 1.40688e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69344 | 0.69344 | 0.69344 | 0.0 | 86.02 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 3.25 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 2.59 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.06456 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1547216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547216 -330.11934 -330.11934 189.47026 -56.610373 113.24232 511.77884 -330.11934 0 1547300 -330.12112 -330.12112 -2.4079029 -3.4979351 -1.6645727 -2.0612009 -330.12112 0 1547400 -330.12113 -330.12113 0.83912591 0.75323084 2.0103856 -0.2462387 -330.12113 0 1547500 -330.12113 -330.12113 0.67738893 0.096691686 0.035092579 1.9003825 -330.12113 0 1547600 -330.12113 -330.12113 0.051200029 0.06020072 0.044412634 0.048986733 -330.12113 0 1547700 -330.12113 -330.12113 0.0010466572 -0.026454419 0.0042139151 0.025380476 -330.12113 0 1547800 -330.12113 -330.12113 -5.8477175e-05 -0.00094230693 0.00098168251 -0.00021480711 -330.12113 0 1547900 -330.12113 -330.12113 8.3917675e-08 3.2127601e-06 -9.7169275e-08 -2.8638378e-06 -330.12113 0 1548000 -330.12113 -330.12113 2.6156641e-08 1.9578133e-08 -5.9001528e-09 6.4791942e-08 -330.12113 0 1548043 -330.12113 -330.12113 -3.2001456e-09 -5.4164894e-09 -3.2001964e-09 -9.8375101e-10 -330.12113 0 Loop time of 0.884236 on 1 procs for 827 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 = -330.119340539 -330.12113 -330.12113 Force two-norm initial, final = 0.678231 1.08183e-11 Force max component initial, final = 0.634446 6.7164e-12 Final line search alpha, max atom move = 1 6.7164e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74402 | 0.74402 | 0.74402 | 0.0 | 84.14 Neigh | 0.023912 | 0.023912 | 0.023912 | 0.0 | 2.70 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 2.48 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.09336 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1548043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548043 -330.08784 -330.08784 147.63704 -21.593121 82.440025 382.0642 -330.08784 0 1548100 -330.08884 -330.08884 -1.5985582 11.641691 5.8152452 -22.252611 -330.08884 0 1548200 -330.08885 -330.08885 1.9819042 1.1922381 3.8774297 0.87604488 -330.08885 0 1548300 -330.08885 -330.08885 0.36988741 0.45883841 0.91970803 -0.26888422 -330.08885 0 1548400 -330.08885 -330.08885 0.036570105 0.023178842 0.039711591 0.046819883 -330.08885 0 1548500 -330.08885 -330.08885 0.0033353711 0.0031751415 0.0048073983 0.0020235735 -330.08885 0 1548600 -330.08885 -330.08885 -2.3000084e-05 -3.5823751e-05 -0.00010865534 7.547884e-05 -330.08885 0 1548700 -330.08885 -330.08885 5.766435e-09 9.6603756e-08 4.5887108e-07 -5.3817553e-07 -330.08885 0 1548800 -330.08885 -330.08885 -7.5040405e-10 -3.0472349e-09 2.9708111e-09 -2.1747883e-09 -330.08885 0 Loop time of 1.27965 on 1 procs for 757 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087844176 -330.088852051 -330.088852051 Force two-norm initial, final = 0.503599 9.57342e-12 Force max component initial, final = 0.47371 3.77878e-12 Final line search alpha, max atom move = 1 3.77878e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 83.86 Neigh | 0.057762 | 0.057762 | 0.057762 | 0.0 | 4.51 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 1.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1281 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1548800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548800 -330.06689 -330.06689 100.38244 3.1415 51.270083 246.73573 -330.06689 0 1548900 -330.0673 -330.0673 -3.3025025 -5.6667154 -1.1476761 -3.0931158 -330.0673 0 1549000 -330.0673 -330.0673 0.17735373 -0.16989344 0.11031721 0.5916374 -330.0673 0 1549100 -330.0673 -330.0673 0.16241358 0.19587905 -0.079539889 0.37090158 -330.0673 0 1549200 -330.0673 -330.0673 0.075023642 0.13354058 0.10953727 -0.018006921 -330.0673 0 1549226 -330.0673 -330.0673 -0.019614621 -0.012387252 -0.016184171 -0.030272441 -330.0673 0 Loop time of 0.426202 on 1 procs for 426 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 = -330.066885551 -330.067302434 -330.067302434 Force two-norm initial, final = 0.324114 6.65301e-05 Force max component initial, final = 0.305954 3.75373e-05 Final line search alpha, max atom move = 1 3.75373e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34188 | 0.34188 | 0.34188 | 0.0 | 80.22 Neigh | 0.033614 | 0.033614 | 0.033614 | 0.0 | 7.89 Comm | 0.0097511 | 0.0097511 | 0.0097511 | 0.0 | 2.29 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.08 Other | | 0.04054 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1549226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549226 -330.05725 -330.05725 41.434246 5.5890057 18.328894 100.38484 -330.05725 0 1549300 -330.05733 -330.05733 0.35405754 -0.82700778 -0.069132405 1.9583128 -330.05733 0 1549400 -330.05733 -330.05733 -0.2356608 -0.37243292 0.28311754 -0.61766701 -330.05733 0 1549500 -330.05733 -330.05733 -0.37365386 -0.45690836 0.2766207 -0.94067394 -330.05733 0 1549600 -330.05733 -330.05733 -0.047768011 0.099040143 -0.038593177 -0.203751 -330.05733 0 1549670 -330.05733 -330.05733 -0.008065242 -0.031227522 -0.00011108862 0.0071428852 -330.05733 0 Loop time of 0.326955 on 1 procs for 444 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 = -330.057251729 -330.057327787 -330.057327787 Force two-norm initial, final = 0.131738 6.92467e-05 Force max component initial, final = 0.124488 3.87266e-05 Final line search alpha, max atom move = 1 3.87266e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27948 | 0.27948 | 0.27948 | 0.0 | 85.48 Neigh | 0.0077937 | 0.0077937 | 0.0077937 | 0.0 | 2.38 Comm | 0.0095575 | 0.0095575 | 0.0095575 | 0.0 | 2.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.12 Other | | 0.02966 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1549670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549670 -330.05923 -330.05923 -23.292769 -8.1316435 -13.141686 -48.604977 -330.05923 0 1549700 -330.05926 -330.05926 -0.29733036 0.38860019 -0.39649862 -0.88409265 -330.05926 0 1549800 -330.05926 -330.05926 -1.0272304 -1.2470495 -0.13556049 -1.6990812 -330.05926 0 1549900 -330.05926 -330.05926 0.1208507 0.40778732 -0.51272273 0.4674875 -330.05926 0 1550000 -330.05926 -330.05926 0.028001268 -0.0098969731 -0.067273805 0.16117458 -330.05926 0 1550100 -330.05926 -330.05926 -0.00033722803 0.0051377688 -0.00043035999 -0.0057190929 -330.05926 0 1550200 -330.05926 -330.05926 -0.00050410924 -0.0006254623 0.00059664527 -0.0014835107 -330.05926 0 1550300 -330.05926 -330.05926 -2.8749467e-05 -3.5170281e-05 -5.9931263e-06 -4.5084995e-05 -330.05926 0 1550400 -330.05926 -330.05926 -2.9929339e-08 1.6832056e-07 2.668826e-08 -2.8479683e-07 -330.05926 0 1550500 -330.05926 -330.05926 6.2045784e-10 8.039845e-10 6.8436874e-10 3.7302029e-10 -330.05926 0 1550517 -330.05926 -330.05926 -9.7982317e-11 2.2466826e-10 -9.0058104e-10 3.8196583e-10 -330.05926 0 Loop time of 1.04821 on 1 procs for 847 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 = -330.059228957 -330.059262315 -330.059262315 Force two-norm initial, final = 0.0679429 3.8312e-12 Force max component initial, final = 0.0602772 1.11683e-12 Final line search alpha, max atom move = 1 1.11683e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.922 | 0.922 | 0.922 | 0.0 | 87.96 Neigh | 0.0032842 | 0.0032842 | 0.0032842 | 0.0 | 0.31 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 1.87 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.08 Other | | 0.1023 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1550517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550517 -330.07264 -330.07264 -82.557827 -11.54145 -44.136537 -191.99549 -330.07264 0 1550600 -330.07293 -330.07293 0.5161246 -0.16116558 1.3080407 0.40149873 -330.07293 0 1550700 -330.07294 -330.07294 0.43296904 0.9954555 0.096078293 0.20737333 -330.07294 0 1550800 -330.07294 -330.07294 -0.052845325 -0.32358051 -0.0040021941 0.16904673 -330.07294 0 1550870 -330.07294 -330.07294 0.037069533 0.044930098 0.050421705 0.015856796 -330.07294 0 Loop time of 0.333173 on 1 procs for 353 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 = -330.07263915 -330.072935492 -330.072935492 Force two-norm initial, final = 0.255063 8.99046e-05 Force max component initial, final = 0.238098 6.25244e-05 Final line search alpha, max atom move = 1 6.25244e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28215 | 0.28215 | 0.28215 | 0.0 | 84.69 Neigh | 0.0098042 | 0.0098042 | 0.0098042 | 0.0 | 2.94 Comm | 0.0096607 | 0.0096607 | 0.0096607 | 0.0 | 2.90 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.03113 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550870 -330.09691 -330.09691 -133.82634 4.0364002 -76.072287 -329.44314 -330.09691 0 1550900 -330.09769 -330.09769 3.2231863 6.1250505 -3.5793774 7.1238858 -330.09769 0 1551000 -330.09772 -330.09772 1.1227882 1.4846721 -3.1513854 5.0350779 -330.09772 0 1551100 -330.09772 -330.09772 -0.0022179339 0.10723477 0.043379412 -0.15726798 -330.09772 0 1551200 -330.09772 -330.09772 0.080688172 0.12322909 0.035580838 0.083254587 -330.09772 0 1551300 -330.09772 -330.09772 -0.00027397339 0.00060668042 0.0023641862 -0.0037927868 -330.09772 0 1551385 -330.09772 -330.09772 0.0017014439 0.00041145448 0.0026637409 0.0020291365 -330.09772 0 Loop time of 0.525295 on 1 procs for 515 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09690743 -330.097723054 -330.097723054 Force two-norm initial, final = 0.435746 4.2114e-06 Force max component initial, final = 0.408521 3.30279e-06 Final line search alpha, max atom move = 1 3.30279e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38718 | 0.38718 | 0.38718 | 0.0 | 73.71 Neigh | 0.08266 | 0.08266 | 0.08266 | 0.0 | 15.74 Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 2.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.0407 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551385 -330.13112 -330.13112 -176.73389 30.240076 -105.27831 -455.16345 -330.13112 0 1551400 -330.13249 -330.13249 17.479159 -0.96568109 6.4038135 46.999343 -330.13249 0 1551500 -330.13266 -330.13266 4.8295467 10.380446 -4.7613425 8.8695368 -330.13266 0 1551600 -330.13267 -330.13267 1.4929964 4.7008841 -1.3135636 1.0916687 -330.13267 0 1551700 -330.13267 -330.13267 0.71976794 1.6722194 1.1652609 -0.67817649 -330.13267 0 1551800 -330.13267 -330.13267 -0.040339232 0.025325369 -0.058055099 -0.088287964 -330.13267 0 1551900 -330.13267 -330.13267 0.028033957 0.024651018 0.0031402125 0.056310641 -330.13267 0 1552000 -330.13267 -330.13267 -0.012512568 -0.0055683624 -0.017926467 -0.014042874 -330.13267 0 1552100 -330.13267 -330.13267 1.8341639e-06 0.00096706352 0.00089747158 -0.0018590326 -330.13267 0 1552128 -330.13267 -330.13267 0.00028368124 0.00019351095 0.00016306994 0.00049446284 -330.13267 0 Loop time of 0.935974 on 1 procs for 743 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.131115925 -330.13267395 -330.13267395 Force two-norm initial, final = 0.602238 7.61104e-07 Force max component initial, final = 0.56436 6.13125e-07 Final line search alpha, max atom move = 1 6.13125e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7806 | 0.7806 | 0.7806 | 0.0 | 83.40 Neigh | 0.060296 | 0.060296 | 0.060296 | 0.0 | 6.44 Comm | 0.021113 | 0.021113 | 0.021113 | 0.0 | 2.26 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.07294 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552128 -330.17389 -330.17389 -206.82501 65.903746 -126.43463 -559.94414 -330.17389 0 1552200 -330.17625 -330.17625 -0.95747972 6.1772356 -4.2001234 -4.8495513 -330.17625 0 1552300 -330.17631 -330.17631 1.0385249 0.98943725 2.1737224 -0.047585067 -330.17631 0 1552400 -330.17631 -330.17631 0.44151656 -0.073218256 0.50388982 0.89387813 -330.17631 0 1552500 -330.17631 -330.17631 -0.073153836 0.069137662 0.057143997 -0.34574317 -330.17631 0 1552600 -330.17631 -330.17631 -0.16355179 -0.10272904 -0.25495568 -0.13297066 -330.17631 0 1552700 -330.17631 -330.17631 -0.080123112 -0.010423268 -0.16313924 -0.066806833 -330.17631 0 1552800 -330.17631 -330.17631 -0.010696839 -0.055058723 0.019426901 0.0035413046 -330.17631 0 1552900 -330.17631 -330.17631 0.0034003574 0.010967499 0.0032729652 -0.0040393919 -330.17631 0 1553000 -330.17631 -330.17631 9.0730687e-05 0.00016019085 0.00021342933 -0.00010142812 -330.17631 0 1553100 -330.17631 -330.17631 8.7470487e-08 2.3987352e-07 2.5026958e-08 -2.4890159e-09 -330.17631 0 1553200 -330.17631 -330.17631 -4.9214958e-08 -3.6712609e-08 -5.9915679e-08 -5.1016585e-08 -330.17631 0 1553220 -330.17631 -330.17631 -8.459445e-09 -7.0798395e-08 -5.2684343e-09 5.0688495e-08 -330.17631 0 Loop time of 1.14467 on 1 procs for 1092 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 = -330.173886191 -330.176307511 -330.176307511 Force two-norm initial, final = 0.742471 1.20569e-10 Force max component initial, final = 0.694177 8.7743e-11 Final line search alpha, max atom move = 1 8.7743e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94925 | 0.94925 | 0.94925 | 0.0 | 82.93 Neigh | 0.073876 | 0.073876 | 0.073876 | 0.0 | 6.45 Comm | 0.02985 | 0.02985 | 0.02985 | 0.0 | 2.61 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.09 Other | | 0.09045 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553220 -330.22287 -330.22287 -231.03125 97.079475 -146.6871 -643.48613 -330.22287 0 1553300 -330.22602 -330.22602 -19.836613 -10.868411 -16.117589 -32.523838 -330.22602 0 1553400 -330.22609 -330.22609 -0.44165681 -3.4713919 5.1593861 -3.0129646 -330.22609 0 1553500 -330.22609 -330.22609 -0.65455677 0.044513251 -1.323038 -0.68514553 -330.22609 0 1553600 -330.22609 -330.22609 0.36066583 0.51623342 -1.4809984 2.0467625 -330.22609 0 1553700 -330.22609 -330.22609 -0.19857296 -0.2469883 0.19524184 -0.54397242 -330.22609 0 1553800 -330.22609 -330.22609 -0.042691736 0.048289533 -0.084424242 -0.091940499 -330.22609 0 1553900 -330.22609 -330.22609 -0.16988715 -0.27981061 -0.061542204 -0.16830864 -330.22609 0 1554000 -330.22609 -330.22609 0.0032397031 0.0018159624 0.0028574856 0.0050456613 -330.22609 0 1554100 -330.22609 -330.22609 0.00027271814 0.0018016057 -0.0007100666 -0.0002733847 -330.22609 0 1554200 -330.22609 -330.22609 0.00013443681 7.192542e-05 0.00022817351 0.00010321149 -330.22609 0 1554300 -330.22609 -330.22609 1.8450478e-08 -3.5854189e-08 4.3792787e-08 4.7412836e-08 -330.22609 0 1554321 -330.22609 -330.22609 -8.8051885e-07 -2.0370148e-06 -2.1893529e-06 1.5848111e-06 -330.22609 0 Loop time of 0.830418 on 1 procs for 1101 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222865398 -330.226090735 -330.226090735 Force two-norm initial, final = 0.856149 4.21234e-09 Force max component initial, final = 0.797604 2.71336e-09 Final line search alpha, max atom move = 1 2.71336e-09 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69783 | 0.69783 | 0.69783 | 0.0 | 84.03 Neigh | 0.030447 | 0.030447 | 0.030447 | 0.0 | 3.67 Comm | 0.02501 | 0.02501 | 0.02501 | 0.0 | 3.01 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.12 Other | | 0.07591 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554321 -330.27444 -330.27444 -246.63823 114.79663 -165.2464 -689.4649 -330.27444 0 1554400 -330.27813 -330.27813 20.812465 56.474956 6.0207655 -0.058325341 -330.27813 0 1554500 -330.27824 -330.27824 -4.9177158 0.73210276 -10.391459 -5.093791 -330.27824 0 1554600 -330.27825 -330.27825 -0.52905639 -0.68263676 -0.26754039 -0.63699201 -330.27825 0 1554700 -330.27825 -330.27825 -0.020040082 -0.16533361 0.055537171 0.04967619 -330.27825 0 1554800 -330.27825 -330.27825 0.094356486 0.024384727 0.094400933 0.1642838 -330.27825 0 1554900 -330.27825 -330.27825 0.15667294 0.30839447 0.11002499 0.051599362 -330.27825 0 1555000 -330.27825 -330.27825 0.017972148 0.035419094 0.0084988295 0.0099985207 -330.27825 0 1555100 -330.27825 -330.27825 0.0055525834 0.047141036 -0.0082501458 -0.02223314 -330.27825 0 1555200 -330.27825 -330.27825 0.015175777 0.01152729 0.016579188 0.017420854 -330.27825 0 1555300 -330.27825 -330.27825 0.0076628119 0.0060560861 0.0064470056 0.010485344 -330.27825 0 1555400 -330.27825 -330.27825 6.6091145e-06 -2.0905559e-06 1.4966689e-05 6.9512101e-06 -330.27825 0 1555495 -330.27825 -330.27825 1.1893159e-07 9.2341475e-08 1.1684627e-07 1.4760702e-07 -330.27825 0 Loop time of 1.47413 on 1 procs for 1174 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 = -330.274443289 -330.27824956 -330.27824956 Force two-norm initial, final = 0.92113 2.92273e-10 Force max component initial, final = 0.854438 1.82959e-10 Final line search alpha, max atom move = 1 1.82959e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 81.98 Neigh | 0.092187 | 0.092187 | 0.092187 | 0.0 | 6.25 Comm | 0.029933 | 0.029933 | 0.029933 | 0.0 | 2.03 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.08 Other | | 0.1422 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555495 -330.32373 -330.32373 -242.43695 122.51405 -174.56164 -675.26327 -330.32373 0 1555500 -330.32579 -330.32579 69.5916 -506.66107 691.41515 24.020715 -330.32579 0 1555600 -330.32756 -330.32756 0.26462808 -1.9383433 1.9450482 0.78717934 -330.32756 0 1555700 -330.32757 -330.32757 0.93408629 0.47782418 0.26653952 2.0578952 -330.32757 0 1555800 -330.32757 -330.32757 0.19795454 0.37632767 -0.10045863 0.31799457 -330.32757 0 1555900 -330.32757 -330.32757 -0.02121901 -0.18425121 0.023757131 0.096837048 -330.32757 0 1556000 -330.32757 -330.32757 0.0010021997 0.0036874599 -0.0063970716 0.0057162108 -330.32757 0 1556100 -330.32757 -330.32757 0.00010098798 0.00019433493 0.0002691864 -0.00016055739 -330.32757 0 1556200 -330.32757 -330.32757 -2.4634545e-08 1.7981747e-05 -2.0846584e-05 2.7909331e-06 -330.32757 0 1556300 -330.32757 -330.32757 8.0013514e-09 1.6280126e-08 -2.2926506e-08 3.0650434e-08 -330.32757 0 1556358 -330.32757 -330.32757 5.4889104e-09 5.3984666e-09 4.8417837e-09 6.226481e-09 -330.32757 0 Loop time of 0.779348 on 1 procs for 863 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 = -330.323726507 -330.327567486 -330.327567486 Force two-norm initial, final = 0.908413 1.40391e-11 Force max component initial, final = 0.83667 7.71631e-12 Final line search alpha, max atom move = 1 7.71631e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67778 | 0.67778 | 0.67778 | 0.0 | 86.97 Neigh | 0.022589 | 0.022589 | 0.022589 | 0.0 | 2.90 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 2.50 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.05858 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556358 -330.36402 -330.36402 -214.4506 117.74351 -176.35976 -584.73555 -330.36402 0 1556400 -330.36693 -330.36693 7.6488483 25.353362 -31.175015 28.768198 -330.36693 0 1556500 -330.36712 -330.36712 1.8092701 2.9252034 3.7030393 -1.2004326 -330.36712 0 1556600 -330.36713 -330.36713 0.59313778 -0.24201188 0.37308599 1.6483392 -330.36713 0 1556700 -330.36713 -330.36713 0.68597313 -0.18770324 1.7099694 0.53565317 -330.36713 0 1556800 -330.36713 -330.36713 0.045802652 -0.023512191 0.13257014 0.028350009 -330.36713 0 1556900 -330.36713 -330.36713 0.018001722 0.019380977 -0.0092963206 0.043920511 -330.36713 0 1557000 -330.36713 -330.36713 0.0034452863 0.0073961833 -0.0027979655 0.0057376412 -330.36713 0 1557070 -330.36713 -330.36713 0.0019846479 0.0025916758 0.0027921086 0.00057015932 -330.36713 0 Loop time of 0.69198 on 1 procs for 712 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 = -330.36402158 -330.367130761 -330.367130761 Force two-norm initial, final = 0.797959 4.93923e-06 Force max component initial, final = 0.724363 3.45869e-06 Final line search alpha, max atom move = 1 3.45869e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5486 | 0.5486 | 0.5486 | 0.0 | 79.28 Neigh | 0.046651 | 0.046651 | 0.046651 | 0.0 | 6.74 Comm | 0.029799 | 0.029799 | 0.029799 | 0.0 | 4.31 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06615 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557070 -330.38735 -330.38735 -146.43298 111.24728 -158.18276 -392.36347 -330.38735 0 1557100 -330.38883 -330.38883 20.506911 17.90537 56.615036 -12.999672 -330.38883 0 1557200 -330.38898 -330.38898 21.441183 21.662846 14.55647 28.104234 -330.38898 0 1557300 -330.389 -330.389 0.41262456 2.0625608 -0.83971954 0.015032422 -330.389 0 1557400 -330.389 -330.389 1.0136259 1.7922972 0.079449011 1.1691316 -330.389 0 1557500 -330.389 -330.389 -0.081468241 -0.14504855 -0.13955292 0.040196751 -330.389 0 1557600 -330.389 -330.389 -0.016482488 -0.00030882384 -0.056377972 0.0072393328 -330.389 0 1557700 -330.389 -330.389 -0.0021562884 0.0014718974 -0.0063454459 -0.0015953167 -330.389 0 1557751 -330.389 -330.389 0.01069817 0.041683775 0.0046270048 -0.014216268 -330.389 0 Loop time of 0.691563 on 1 procs for 681 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387347525 -330.388998263 -330.388998263 Force two-norm initial, final = 0.560941 5.53913e-05 Force max component initial, final = 0.485972 5.1607e-05 Final line search alpha, max atom move = 1 5.1607e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5634 | 0.5634 | 0.5634 | 0.0 | 81.47 Neigh | 0.043779 | 0.043779 | 0.043779 | 0.0 | 6.33 Comm | 0.034054 | 0.034054 | 0.034054 | 0.0 | 4.92 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.04955 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 117 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 : 1557751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557751 -330.38643 -330.38643 -14.884136 120.32277 -114.50273 -50.472444 -330.38643 0 1557800 -330.38666 -330.38666 -4.8616062 -7.5542704 1.2333951 -8.2639432 -330.38666 0 1557900 -330.38667 -330.38667 3.1073644 4.226714 -0.26150796 5.356887 -330.38667 0 1558000 -330.38667 -330.38667 1.6653752 4.5306986 2.1349639 -1.6695368 -330.38667 0 1558100 -330.38668 -330.38668 1.1144661 2.0458931 -0.57096831 1.8684736 -330.38668 0 1558200 -330.38668 -330.38668 -0.40201428 -0.17292326 -0.73440759 -0.298712 -330.38668 0 1558300 -330.38668 -330.38668 -0.48585055 0.18745497 -0.68348996 -0.96151667 -330.38668 0 1558400 -330.38668 -330.38668 -0.18224704 -0.075429921 -0.33135027 -0.13996092 -330.38668 0 1558500 -330.38668 -330.38668 -0.32636856 -0.33859813 -0.63582869 -0.0046788482 -330.38668 0 1558558 -330.38668 -330.38668 -0.0081794064 0.0073607792 -0.0023283314 -0.029570667 -330.38668 0 Loop time of 0.633694 on 1 procs for 807 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 = -330.386428531 -330.386678196 -330.386678196 Force two-norm initial, final = 0.221283 7.76399e-05 Force max component initial, final = 0.149009 3.66217e-05 Final line search alpha, max atom move = 1 3.66217e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51899 | 0.51899 | 0.51899 | 0.0 | 81.90 Neigh | 0.023848 | 0.023848 | 0.023848 | 0.0 | 3.76 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.96 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.12 Other | | 0.07122 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558558 -330.35565 -330.35565 222.05828 186.03023 -51.440137 531.58474 -330.35565 0 1558600 -330.35794 -330.35794 -1.3567555 0.14227627 -2.1979797 -2.0145631 -330.35794 0 1558700 -330.35803 -330.35803 -3.9240761 28.937418 -29.472065 -11.237581 -330.35803 0 1558800 -330.35804 -330.35804 -0.94825871 -0.64217167 0.44669241 -2.6492969 -330.35804 0 1558900 -330.35804 -330.35804 -0.30317717 -0.13770867 -0.10295202 -0.66887083 -330.35804 0 1559000 -330.35804 -330.35804 0.57564005 0.85253908 0.43015139 0.44422969 -330.35804 0 1559100 -330.35804 -330.35804 0.001163927 0.0047674668 0.0064112328 -0.0076869185 -330.35804 0 1559200 -330.35804 -330.35804 0.0085455939 0.0042954328 0.014593846 0.0067475034 -330.35804 0 1559237 -330.35804 -330.35804 -0.00030014881 -0.0015773553 -0.0013119621 0.0019888709 -330.35804 0 Loop time of 0.526799 on 1 procs for 679 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355646618 -330.358040893 -330.358040893 Force two-norm initial, final = 0.726631 3.66678e-06 Force max component initial, final = 0.658311 2.46273e-06 Final line search alpha, max atom move = 1 2.46273e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43636 | 0.43636 | 0.43636 | 0.0 | 82.83 Neigh | 0.02604 | 0.02604 | 0.02604 | 0.0 | 4.94 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 3.05 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.04753 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559237 -330.29901 -330.29901 377.75765 183.89653 -3.133153 952.50958 -330.29901 0 1559300 -330.3054 -330.3054 30.035689 50.920933 42.666378 -3.4802424 -330.3054 0 1559400 -330.30553 -330.30553 -4.1995737 -2.6077373 -6.135227 -3.8557569 -330.30553 0 1559500 -330.30553 -330.30553 -0.17563614 0.11946798 0.098666386 -0.74504279 -330.30553 0 1559600 -330.30553 -330.30553 -0.2780802 -0.36279957 -0.18333804 -0.28810298 -330.30553 0 1559652 -330.30553 -330.30553 -0.0040318737 0.001404413 -0.013470808 -2.9226455e-05 -330.30553 0 Loop time of 0.363844 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.299008845 -330.305529683 -330.305529683 Force two-norm initial, final = 1.24785 3.18064e-05 Force max component initial, final = 1.17979 1.66911e-05 Final line search alpha, max atom move = 1 1.66911e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28574 | 0.28574 | 0.28574 | 0.0 | 78.53 Neigh | 0.033598 | 0.033598 | 0.033598 | 0.0 | 9.23 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 3.23 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.12 Other | | 0.03224 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559652 -330.22678 -330.22678 434.03093 119.68093 27.704719 1154.7071 -330.22678 0 1559700 -330.23556 -330.23556 30.724306 7.4727835 52.545551 32.154583 -330.23556 0 1559800 -330.23586 -330.23586 -1.0789032 2.6480844 -1.6715997 -4.2131943 -330.23586 0 1559900 -330.23586 -330.23586 0.41888553 0.74068661 0.15264102 0.36332897 -330.23586 0 1560000 -330.23586 -330.23586 0.27553713 0.45414464 0.53197592 -0.15950919 -330.23586 0 1560100 -330.23586 -330.23586 0.0092693206 0.0080597848 -0.0078330884 0.027581265 -330.23586 0 1560200 -330.23586 -330.23586 0.032521758 0.049684138 0.028374853 0.019506282 -330.23586 0 1560300 -330.23586 -330.23586 -0.0019004488 -0.00054222507 -0.011627024 0.0064679028 -330.23586 0 1560400 -330.23586 -330.23586 7.6422384e-09 -7.1227446e-06 -3.5153397e-06 1.0661011e-05 -330.23586 0 1560500 -330.23586 -330.23586 -5.1474376e-09 -2.5718055e-08 1.6906401e-08 -6.6306593e-09 -330.23586 0 1560584 -330.23586 -330.23586 -1.2963683e-09 4.4132476e-09 5.8949514e-09 -1.4197304e-08 -330.23586 0 Loop time of 0.865778 on 1 procs for 932 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.226777092 -330.235862976 -330.235862976 Force two-norm initial, final = 1.49508 2.12596e-11 Force max component initial, final = 1.43061 1.75855e-11 Final line search alpha, max atom move = 1 1.75855e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69775 | 0.69775 | 0.69775 | 0.0 | 80.59 Neigh | 0.060866 | 0.060866 | 0.060866 | 0.0 | 7.03 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 2.64 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.08327 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 95 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 : 1560584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560584 -330.14647 -330.14647 441.63071 44.832277 42.739243 1237.3206 -330.14647 0 1560600 -330.15562 -330.15562 58.395424 20.112112 23.038098 132.03606 -330.15562 0 1560700 -330.1565 -330.1565 0.24280348 -0.3627977 -7.1404262 8.2316344 -330.1565 0 1560800 -330.15651 -330.15651 0.14076114 0.38029097 -0.12794539 0.16993785 -330.15651 0 1560900 -330.15651 -330.15651 0.29044278 0.32511336 0.58048651 -0.034271516 -330.15651 0 1561000 -330.15651 -330.15651 0.0022151163 0.10812933 -0.063702787 -0.037781193 -330.15651 0 1561100 -330.15651 -330.15651 -0.00064731419 0.013290396 -0.00058339498 -0.014648943 -330.15651 0 1561200 -330.15651 -330.15651 -0.0059243456 -0.0069969295 -0.0058701073 -0.0049060001 -330.15651 0 1561300 -330.15651 -330.15651 -0.012183052 -0.011331122 -0.013414618 -0.011803417 -330.15651 0 1561400 -330.15651 -330.15651 -5.12704e-07 -6.9030803e-05 3.3243881e-05 3.424881e-05 -330.15651 0 1561500 -330.15651 -330.15651 -3.1633313e-07 -2.7771058e-07 -2.9580314e-07 -3.7548566e-07 -330.15651 0 1561511 -330.15651 -330.15651 1.5507947e-08 1.5153755e-08 2.6661065e-08 4.7090194e-09 -330.15651 0 Loop time of 0.701984 on 1 procs for 927 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 = -330.146469337 -330.156511165 -330.156511165 Force two-norm initial, final = 1.59516 4.88388e-11 Force max component initial, final = 1.53342 3.30513e-11 Final line search alpha, max atom move = 1 3.30513e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58828 | 0.58828 | 0.58828 | 0.0 | 83.80 Neigh | 0.031531 | 0.031531 | 0.031531 | 0.0 | 4.49 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 2.95 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.12 Other | | 0.06043 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561511 -330.0642 -330.0642 423.93667 -15.069341 47.54222 1239.3371 -330.0642 0 1561600 -330.07398 -330.07398 -11.538796 -8.0680049 -23.139443 -3.408939 -330.07398 0 1561700 -330.07402 -330.07402 -1.1054617 -2.4339989 1.0030308 -1.8854169 -330.07402 0 1561800 -330.07402 -330.07402 -1.3798814 -1.8795972 -2.5001163 0.24006923 -330.07402 0 1561900 -330.07402 -330.07402 0.62445615 0.48687535 0.81278686 0.57370625 -330.07402 0 1562000 -330.07402 -330.07402 -0.053989626 0.49249457 0.010820374 -0.66528382 -330.07402 0 1562100 -330.07402 -330.07402 -0.0014815774 0.0018920063 0.027747642 -0.03408438 -330.07402 0 1562200 -330.07402 -330.07402 -0.0024201695 -0.0033922622 -0.024596113 0.020727867 -330.07402 0 1562300 -330.07402 -330.07402 6.0415171e-06 4.6649615e-06 -8.2752181e-06 2.1734808e-05 -330.07402 0 1562400 -330.07402 -330.07402 -1.4727688e-06 -8.9101336e-07 -8.9941506e-07 -2.6278779e-06 -330.07402 0 1562500 -330.07402 -330.07402 9.5143331e-08 1.043127e-07 8.5705534e-08 9.5411757e-08 -330.07402 0 1562557 -330.07402 -330.07402 -4.1691805e-09 -4.9491326e-09 1.7946058e-09 -9.3530149e-09 -330.07402 0 Loop time of 0.792677 on 1 procs for 1046 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 = -330.06419998 -330.074019749 -330.074019749 Force two-norm initial, final = 1.59621 1.36144e-11 Force max component initial, final = 1.53639 1.15921e-11 Final line search alpha, max atom move = 1 1.15921e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66251 | 0.66251 | 0.66251 | 0.0 | 83.58 Neigh | 0.033713 | 0.033713 | 0.033713 | 0.0 | 4.25 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 3.02 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.12 Other | | 0.07141 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562557 -329.98491 -329.98491 404.06846 -40.791075 53.728981 1199.2675 -329.98491 0 1562600 -329.9936 -329.9936 6.3475504 -5.4763383 12.210341 12.308648 -329.9936 0 1562700 -329.99378 -329.99378 -0.32692663 -0.77369421 -2.6453768 2.4382911 -329.99378 0 1562800 -329.99378 -329.99378 -0.25496174 -0.25473852 -0.52901188 0.018865179 -329.99378 0 1562900 -329.99378 -329.99378 -0.831491 -0.74961908 0.074051312 -1.8189052 -329.99378 0 1563000 -329.99378 -329.99378 -0.0076463184 0.0062742757 -0.080676704 0.051463473 -329.99378 0 1563100 -329.99378 -329.99378 -0.15411035 -0.13533926 -0.1731006 -0.1538912 -329.99378 0 1563200 -329.99378 -329.99378 -0.0028954231 -0.020217088 0.0010870244 0.010443794 -329.99378 0 1563246 -329.99378 -329.99378 0.0048437251 0.0047606156 -0.0095414812 0.019312041 -329.99378 0 Loop time of 0.538107 on 1 procs for 689 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.984910444 -329.993784985 -329.993784985 Force two-norm initial, final = 1.54418 4.93508e-05 Force max component initial, final = 1.48718 2.39436e-05 Final line search alpha, max atom move = 1 2.39436e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44449 | 0.44449 | 0.44449 | 0.0 | 82.60 Neigh | 0.027444 | 0.027444 | 0.027444 | 0.0 | 5.10 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 3.10 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.04876 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1563246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563246 -329.91256 -329.91256 372.28736 -48.486093 52.260173 1113.088 -329.91256 0 1563300 -329.91992 -329.91992 -14.760216 -9.6065985 -10.96769 -23.706359 -329.91992 0 1563400 -329.92005 -329.92005 -0.12363395 0.085728166 0.52455924 -0.98118925 -329.92005 0 1563500 -329.92005 -329.92005 0.57206305 -0.40950586 0.62467613 1.5010189 -329.92005 0 1563600 -329.92005 -329.92005 0.0020926224 0.0021236789 0.0020285647 0.0021256237 -329.92005 0 1563700 -329.92005 -329.92005 -1.6988285e-06 -6.8578868e-05 -6.7930099e-05 0.00013141248 -329.92005 0 1563800 -329.92005 -329.92005 -6.1478299e-07 9.4767127e-06 2.9501863e-06 -1.4271248e-05 -329.92005 0 1563893 -329.92005 -329.92005 1.3308523e-07 -4.118659e-08 2.0470372e-07 2.3573857e-07 -329.92005 0 Loop time of 0.494887 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912564545 -329.920047209 -329.920047209 Force two-norm initial, final = 1.43281 4.10508e-10 Force max component initial, final = 1.38074 2.92376e-10 Final line search alpha, max atom move = 1 2.92376e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 81.67 Neigh | 0.030914 | 0.030914 | 0.030914 | 0.0 | 6.25 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 3.17 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04345 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563893 -329.84958 -329.84958 333.55756 -47.065157 51.348432 996.38941 -329.84958 0 1563900 -329.85362 -329.85362 -94.861413 -162.49325 -74.659454 -47.431537 -329.85362 0 1564000 -329.85538 -329.85538 -4.0629567 -3.0522813 3.0780747 -12.214664 -329.85538 0 1564100 -329.85539 -329.85539 -1.6087685 1.4504594 -2.852788 -3.423977 -329.85539 0 1564200 -329.85539 -329.85539 -0.42374629 -1.1939781 0.39713599 -0.47439672 -329.85539 0 1564300 -329.8554 -329.8554 -0.21946032 0.052356542 -0.7000236 -0.010713911 -329.8554 0 1564400 -329.8554 -329.8554 0.0444929 0.16556083 -0.12286047 0.090778337 -329.8554 0 1564500 -329.8554 -329.8554 0.025145337 -0.041890578 0.086441342 0.030885247 -329.8554 0 1564600 -329.8554 -329.8554 -0.03300247 -0.1959277 0.22568673 -0.12876645 -329.8554 0 1564700 -329.8554 -329.8554 0.00022175783 0.00064236687 0.00041481671 -0.00039191009 -329.8554 0 1564800 -329.8554 -329.8554 -1.5659762e-06 -3.4857113e-05 4.1629858e-05 -1.1470673e-05 -329.8554 0 1564900 -329.8554 -329.8554 -1.8533469e-07 -2.3153578e-08 1.4391543e-07 -6.7676593e-07 -329.8554 0 1565000 -329.8554 -329.8554 -7.2238394e-09 -9.2791729e-09 -8.1007447e-09 -4.2916005e-09 -329.8554 0 1565042 -329.8554 -329.8554 5.8235003e-10 1.3128813e-09 -1.4360426e-09 1.8702114e-09 -329.8554 0 Loop time of 0.891683 on 1 procs for 1149 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 = -329.84957551 -329.855395387 -329.855395387 Force two-norm initial, final = 1.2819 8.06183e-12 Force max component initial, final = 1.23635 3.09795e-12 Final line search alpha, max atom move = 1 3.09795e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74226 | 0.74226 | 0.74226 | 0.0 | 83.24 Neigh | 0.042216 | 0.042216 | 0.042216 | 0.0 | 4.73 Comm | 0.026808 | 0.026808 | 0.026808 | 0.0 | 3.01 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.04 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.11 Other | | 0.07907 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 113 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565042 -329.79667 -329.79667 274.74406 -58.61941 38.057773 844.79382 -329.79667 0 1565100 -329.80071 -329.80071 -1.5883747 -2.0042723 1.1640404 -3.9248924 -329.80071 0 1565200 -329.80081 -329.80081 5.3786589 2.1552083 4.8834789 9.0972894 -329.80081 0 1565300 -329.80081 -329.80081 0.70065705 0.001966945 1.0957785 1.0042257 -329.80081 0 1565400 -329.80081 -329.80081 -0.01095553 0.14378813 -0.086620045 -0.09003468 -329.80081 0 1565500 -329.80081 -329.80081 -0.31533794 -0.28546284 -0.38472251 -0.27582847 -329.80081 0 1565541 -329.80081 -329.80081 -0.045621356 -0.073432154 -0.041257982 -0.022173932 -329.80081 0 Loop time of 0.373497 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796666701 -329.800807608 -329.800807608 Force two-norm initial, final = 1.08747 0.000112809 Force max component initial, final = 1.04853 9.11746e-05 Final line search alpha, max atom move = 1 9.11746e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31016 | 0.31016 | 0.0 | 83.04 Neigh | 0.018373 | 0.018373 | 0.018373 | 0.0 | 4.92 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 3.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.12 Other | | 0.03291 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1565541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565541 -329.75362 -329.75362 217.26609 -59.184564 28.529648 682.45317 -329.75362 0 1565600 -329.75624 -329.75624 -39.475947 -75.254153 -6.9645155 -36.209174 -329.75624 0 1565700 -329.75628 -329.75628 0.17763556 0.47280827 -0.40038473 0.46048315 -329.75628 0 1565800 -329.75628 -329.75628 0.43908005 1.1963346 -0.044262243 0.1651678 -329.75628 0 1565900 -329.75628 -329.75628 -4.0092523 -2.902718 -4.2613105 -4.8637285 -329.75628 0 1566000 -329.75628 -329.75628 0.041813556 0.033378124 0.051063888 0.040998658 -329.75628 0 1566100 -329.75628 -329.75628 0.0028553129 0.0049609808 0.0023723663 0.0012325916 -329.75628 0 1566200 -329.75628 -329.75628 0.00011031168 0.00082447878 -0.00017434311 -0.00031920063 -329.75628 0 1566268 -329.75628 -329.75628 -9.523987e-06 0.00016079015 -0.00012896225 -6.0399863e-05 -329.75628 0 Loop time of 0.687521 on 1 procs for 727 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 = -329.75361629 -329.756279492 -329.756279492 Force two-norm initial, final = 0.879139 2.76313e-07 Force max component initial, final = 0.847236 1.99671e-07 Final line search alpha, max atom move = 1 1.99671e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58242 | 0.58242 | 0.58242 | 0.0 | 84.71 Neigh | 0.02318 | 0.02318 | 0.02318 | 0.0 | 3.37 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 4.28 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.05173 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566268 -329.72026 -329.72026 165.16801 -40.298255 20.580607 515.22167 -329.72026 0 1566300 -329.72174 -329.72174 -12.058768 -34.14235 8.1545475 -10.188501 -329.72174 0 1566400 -329.7218 -329.7218 -2.0316606 -1.8256904 0.43739922 -4.7066906 -329.7218 0 1566500 -329.7218 -329.7218 -0.31559067 -0.45321605 0.0021690497 -0.49572502 -329.7218 0 1566600 -329.7218 -329.7218 -0.089319799 -0.0007846777 -0.1572477 -0.10992702 -329.7218 0 1566700 -329.7218 -329.7218 -0.10280862 -0.26274918 0.051146089 -0.096822769 -329.7218 0 1566800 -329.7218 -329.7218 0.020915777 0.059902098 0.01192106 -0.0090758265 -329.7218 0 1566863 -329.7218 -329.7218 -0.014228269 -0.016923137 -0.059380555 0.033618884 -329.7218 0 Loop time of 0.444976 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.720262573 -329.721796272 -329.721796272 Force two-norm initial, final = 0.663134 9.58027e-05 Force max component initial, final = 0.639741 7.37419e-05 Final line search alpha, max atom move = 1 7.37419e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37004 | 0.37004 | 0.37004 | 0.0 | 83.16 Neigh | 0.019242 | 0.019242 | 0.019242 | 0.0 | 4.32 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 3.09 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.13 Other | | 0.04124 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1566863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566863 -329.69705 -329.69705 119.49442 -7.7783848 13.443619 352.81804 -329.69705 0 1566900 -329.69776 -329.69776 16.072109 17.893665 36.958225 -6.6355637 -329.69776 0 1567000 -329.69779 -329.69779 -0.57930224 -1.6951008 1.1588423 -1.2016482 -329.69779 0 1567100 -329.69779 -329.69779 0.1852372 -0.23532408 0.30152645 0.48950924 -329.69779 0 1567200 -329.69779 -329.69779 -0.074393442 0.10530474 -0.27508239 -0.053402679 -329.69779 0 1567300 -329.69779 -329.69779 0.19022864 0.48337262 0.056568583 0.030744721 -329.69779 0 1567400 -329.69779 -329.69779 0.054682898 0.056050145 0.047047246 0.060951303 -329.69779 0 1567500 -329.69779 -329.69779 -0.00053584578 -0.0011095894 -0.00053140964 3.3461674e-05 -329.69779 0 1567600 -329.69779 -329.69779 1.0926095e-06 4.881231e-05 6.2316322e-06 -5.1766114e-05 -329.69779 0 1567700 -329.69779 -329.69779 1.7301787e-08 5.1131405e-08 -2.0981126e-08 2.1755082e-08 -329.69779 0 1567758 -329.69779 -329.69779 -2.7005524e-09 1.7562793e-10 -2.9011139e-09 -5.3761713e-09 -329.69779 0 Loop time of 0.68571 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 = -329.697054849 -329.697786471 -329.697786471 Force two-norm initial, final = 0.453036 9.95571e-12 Force max component initial, final = 0.438149 6.67623e-12 Final line search alpha, max atom move = 1 6.67623e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58441 | 0.58441 | 0.58441 | 0.0 | 85.23 Neigh | 0.014389 | 0.014389 | 0.014389 | 0.0 | 2.10 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 3.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.12 Other | | 0.06532 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567758 -329.68474 -329.68474 68.207375 12.119065 6.5250306 185.97803 -329.68474 0 1567800 -329.68495 -329.68495 -14.329556 -10.594499 -24.752683 -7.6414845 -329.68495 0 1567900 -329.68496 -329.68496 0.8654843 3.5499478 0.96955744 -1.9230524 -329.68496 0 1568000 -329.68496 -329.68496 0.33689244 0.3128055 0.070095134 0.6277767 -329.68496 0 1568100 -329.68496 -329.68496 0.15782465 0.2348506 0.033124996 0.20549834 -329.68496 0 1568200 -329.68496 -329.68496 -0.16280714 -0.21477062 -0.089823166 -0.18382764 -329.68496 0 1568300 -329.68496 -329.68496 0.012576873 0.014556397 0.0079192135 0.015255007 -329.68496 0 1568400 -329.68496 -329.68496 -0.0041696812 -0.0028559852 -0.0055753705 -0.0040776878 -329.68496 0 1568425 -329.68496 -329.68496 0.00035522198 0.00024653408 0.00084545977 -2.6327905e-05 -329.68496 0 Loop time of 0.52083 on 1 procs for 667 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.684743469 -329.684960965 -329.684960965 Force two-norm initial, final = 0.239631 1.33286e-06 Force max component initial, final = 0.230982 1.05013e-06 Final line search alpha, max atom move = 1 1.05013e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42748 | 0.42748 | 0.42748 | 0.0 | 82.08 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.54 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 2.96 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.11 Other | | 0.05878 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568425 -329.68378 -329.68378 5.728563 2.6717182 0.24787591 14.266095 -329.68378 0 1568500 -329.6838 -329.6838 0.31256649 0.36508771 0.067896131 0.50471562 -329.6838 0 1568600 -329.6838 -329.6838 0.22740381 0.058312919 0.54767588 0.076222628 -329.6838 0 1568700 -329.6838 -329.6838 0.19341934 0.052604144 0.48884935 0.038804526 -329.6838 0 1568800 -329.6838 -329.6838 -0.00091840099 0.040731481 0.022268397 -0.06575508 -329.6838 0 1568900 -329.6838 -329.6838 0.049336797 0.022402303 0.085541102 0.040066987 -329.6838 0 1569000 -329.6838 -329.6838 0.0002600064 9.2142458e-05 0.0011499707 -0.0004620939 -329.6838 0 1569082 -329.6838 -329.6838 0.00058903786 0.00091916214 -1.0985527e-05 0.00085893696 -329.6838 0 Loop time of 0.478942 on 1 procs for 657 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683780861 -329.683795977 -329.683795977 Force two-norm initial, final = 0.0241887 1.65753e-06 Force max component initial, final = 0.0177194 1.14166e-06 Final line search alpha, max atom move = 1 1.14166e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41473 | 0.41473 | 0.41473 | 0.0 | 86.59 Neigh | 0.0038354 | 0.0038354 | 0.0038354 | 0.0 | 0.80 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 2.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.04547 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1569082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569082 -329.69415 -329.69415 -57.45041 -11.075613 -5.554529 -155.72109 -329.69415 0 1569100 -329.69429 -329.69429 4.144661 3.2647328 4.6213096 4.5479405 -329.69429 0 1569200 -329.6943 -329.6943 0.55487235 1.2807738 -0.1461105 0.52995377 -329.6943 0 1569300 -329.69431 -329.69431 0.25220617 -0.10642118 0.6381236 0.22491609 -329.69431 0 1569400 -329.69431 -329.69431 0.2169916 0.42281262 -0.12566871 0.35383088 -329.69431 0 1569500 -329.69431 -329.69431 0.098152736 0.11891378 0.13999567 0.035548762 -329.69431 0 1569600 -329.69431 -329.69431 -0.0014979721 -0.0014451171 -0.0014528817 -0.0015959173 -329.69431 0 1569700 -329.69431 -329.69431 -0.0003107254 -0.00042387385 -0.00017262974 -0.0003356726 -329.69431 0 1569800 -329.69431 -329.69431 7.2270398e-05 7.2872881e-05 7.3312344e-05 7.0625968e-05 -329.69431 0 1569866 -329.69431 -329.69431 3.1126755e-08 3.0279471e-08 3.7958308e-08 2.5142487e-08 -329.69431 0 Loop time of 0.576211 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.694147698 -329.694305312 -329.694305312 Force two-norm initial, final = 0.201018 3.05287e-10 Force max component initial, final = 0.193417 7.18261e-11 Final line search alpha, max atom move = 1 7.18261e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49062 | 0.49062 | 0.49062 | 0.0 | 85.15 Neigh | 0.013564 | 0.013564 | 0.013564 | 0.0 | 2.35 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.99 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.12 Other | | 0.05398 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1569866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569866 -329.71543 -329.71543 -106.02664 2.7786128 -10.26461 -310.59393 -329.71543 0 1569900 -329.71601 -329.71601 -10.500425 -19.045962 3.085533 -15.540846 -329.71601 0 1570000 -329.71604 -329.71604 0.23497537 0.20074533 2.5477954 -2.0436146 -329.71604 0 1570100 -329.71604 -329.71604 0.24282331 0.44567345 0.074742001 0.20805446 -329.71604 0 1570200 -329.71604 -329.71604 0.034715531 0.079525753 0.037803267 -0.013182426 -329.71604 0 1570300 -329.71604 -329.71604 0.15617183 0.039679947 0.1784785 0.25035703 -329.71604 0 1570400 -329.71604 -329.71604 7.9201378e-05 0.0015825889 -0.00064716222 -0.00069782258 -329.71604 0 1570500 -329.71604 -329.71604 1.5051964e-05 -1.789392e-05 8.6129912e-05 -2.3080101e-05 -329.71604 0 1570600 -329.71604 -329.71604 5.7162981e-07 -1.6873171e-06 2.2637339e-06 1.1384727e-06 -329.71604 0 1570681 -329.71604 -329.71604 -9.1276233e-09 -1.0888966e-08 -8.2282229e-09 -8.2656807e-09 -329.71604 0 Loop time of 0.957859 on 1 procs for 815 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 = -329.715434458 -329.716036927 -329.716036927 Force two-norm initial, final = 0.399071 2.42838e-11 Force max component initial, final = 0.38576 1.35227e-11 Final line search alpha, max atom move = 1 1.35227e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84844 | 0.84844 | 0.84844 | 0.0 | 88.58 Neigh | 0.014768 | 0.014768 | 0.014768 | 0.0 | 1.54 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 2.25 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.07212 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1570681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570681 -329.74697 -329.74697 -144.89534 32.575188 -15.445702 -451.8155 -329.74697 0 1570700 -329.74818 -329.74818 0.90121405 4.835696 -27.089822 24.957768 -329.74818 0 1570800 -329.74826 -329.74826 -0.69526519 -2.4247089 -0.58191629 0.92082964 -329.74826 0 1570900 -329.74827 -329.74827 -0.063448459 -0.14531859 0.047272237 -0.092299025 -329.74827 0 1571000 -329.74827 -329.74827 0.094842041 0.13191982 -0.058730093 0.21133639 -329.74827 0 1571100 -329.74827 -329.74827 -0.0036533985 -0.00085371504 -0.0027120754 -0.0073944053 -329.74827 0 1571200 -329.74827 -329.74827 -0.0022023095 -0.0014201148 -0.0031377729 -0.0020490409 -329.74827 0 1571300 -329.74827 -329.74827 -1.906755e-05 -2.3074743e-05 -1.6784038e-05 -1.734387e-05 -329.74827 0 1571400 -329.74827 -329.74827 -8.8949677e-08 -5.5766444e-07 2.9079646e-07 1.8946468e-11 -329.74827 0 1571500 -329.74827 -329.74827 1.2144579e-08 2.4571644e-08 1.5813408e-08 -3.9513137e-09 -329.74827 0 1571597 -329.74827 -329.74827 -6.4044012e-09 -7.0636238e-09 7.7741932e-09 -1.9923773e-08 -329.74827 0 Loop time of 1.05105 on 1 procs for 916 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 = -329.746968769 -329.748266237 -329.748266237 Force two-norm initial, final = 0.581655 2.84432e-11 Force max component initial, final = 0.561103 2.47445e-11 Final line search alpha, max atom move = 1 2.47445e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88625 | 0.88625 | 0.88625 | 0.0 | 84.32 Neigh | 0.019618 | 0.019618 | 0.019618 | 0.0 | 1.87 Comm | 0.019867 | 0.019867 | 0.019867 | 0.0 | 1.89 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.1243 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1571597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571597 -329.78829 -329.78829 -188.45039 49.473643 -22.623149 -592.20166 -329.78829 0 1571600 -329.78859 -329.78859 152.79646 8.8494694 72.087467 377.45246 -329.78859 0 1571700 -329.79056 -329.79056 3.1162546 3.0941886 1.3055339 4.9490414 -329.79056 0 1571800 -329.79056 -329.79056 -0.66200727 -1.8465791 0.38916381 -0.52860656 -329.79056 0 1571900 -329.79056 -329.79056 -0.28963487 0.22871015 -0.38451413 -0.71310062 -329.79056 0 1572000 -329.79056 -329.79056 0.20350137 0.13108133 0.21710494 0.26231785 -329.79056 0 1572100 -329.79056 -329.79056 -0.020772222 -0.032084748 0.001834467 -0.032066383 -329.79056 0 1572200 -329.79056 -329.79056 0.00014336601 -0.0010948465 0.00063104258 0.00089390192 -329.79056 0 1572300 -329.79056 -329.79056 -3.2840504e-05 0.00058385611 -0.00038431563 -0.000298062 -329.79056 0 1572344 -329.79056 -329.79056 -8.3569458e-07 -1.5542883e-06 -9.1475431e-06 8.1947477e-06 -329.79056 0 Loop time of 0.811273 on 1 procs for 747 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 = -329.788290859 -329.790563161 -329.790563161 Force two-norm initial, final = 0.76276 1.07978e-07 Force max component initial, final = 0.735352 2.5797e-08 Final line search alpha, max atom move = 1 2.5797e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66185 | 0.66185 | 0.66185 | 0.0 | 81.58 Neigh | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.05 Comm | 0.041 | 0.041 | 0.041 | 0.0 | 5.05 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.08265 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572344 -329.83955 -329.83955 -239.0767 45.694128 -30.93071 -731.99352 -329.83955 0 1572400 -329.84304 -329.84304 28.375312 2.5323197 32.947466 49.64615 -329.84304 0 1572500 -329.84312 -329.84312 -2.8115343 -3.5394573 -2.9276702 -1.9674754 -329.84312 0 1572600 -329.84312 -329.84312 0.87744061 1.7118816 2.0826965 -1.1622563 -329.84312 0 1572700 -329.84312 -329.84312 0.20610808 0.19836438 0.19829611 0.22166374 -329.84312 0 1572800 -329.84312 -329.84312 -0.12520523 -0.14625458 -0.099329085 -0.13003203 -329.84312 0 1572900 -329.84312 -329.84312 -0.10084094 -0.10408961 -0.10830431 -0.090128901 -329.84312 0 1573000 -329.84312 -329.84312 -0.030192198 -0.02586196 -0.028429425 -0.036285208 -329.84312 0 1573100 -329.84312 -329.84312 0.00074073341 0.0011638525 0.0021652911 -0.0011069434 -329.84312 0 1573200 -329.84312 -329.84312 1.0953252e-07 1.3695173e-07 1.1161368e-07 8.0032166e-08 -329.84312 0 1573300 -329.84312 -329.84312 4.327645e-08 4.4882138e-08 4.6296481e-08 3.865073e-08 -329.84312 0 1573373 -329.84312 -329.84312 1.2587194e-09 3.208969e-09 1.9441567e-09 -1.3769675e-09 -329.84312 0 Loop time of 1.02681 on 1 procs for 1029 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 = -329.839551634 -329.843120095 -329.843120095 Force two-norm initial, final = 0.94128 6.32702e-12 Force max component initial, final = 0.908782 3.98266e-12 Final line search alpha, max atom move = 1 3.98266e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86185 | 0.86185 | 0.86185 | 0.0 | 83.94 Neigh | 0.041907 | 0.041907 | 0.041907 | 0.0 | 4.08 Comm | 0.029323 | 0.029323 | 0.029323 | 0.0 | 2.86 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.11 Other | | 0.09235 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573373 -329.9013 -329.9013 -289.24578 33.580178 -38.723378 -862.59413 -329.9013 0 1573400 -329.90614 -329.90614 -17.72469 7.3566184 -17.102024 -43.428665 -329.90614 0 1573500 -329.90642 -329.90642 1.0761924 -1.0105692 2.7325491 1.5065974 -329.90642 0 1573600 -329.90643 -329.90643 -0.14073542 -0.46438767 0.44587978 -0.40369837 -329.90643 0 1573700 -329.90643 -329.90643 0.220133 -0.024153681 0.19052694 0.49402573 -329.90643 0 1573800 -329.90643 -329.90643 0.33931713 0.24606203 0.69082069 0.08106868 -329.90643 0 1573900 -329.90643 -329.90643 0.14944838 0.45992195 0.17126038 -0.18283717 -329.90643 0 1574000 -329.90643 -329.90643 0.018720879 0.024685409 0.0051196871 0.02635754 -329.90643 0 1574100 -329.90643 -329.90643 -0.012263973 -0.0077455628 -0.0091575208 -0.019888835 -329.90643 0 1574200 -329.90643 -329.90643 -1.1822098e-05 -1.175619e-05 -1.0748357e-05 -1.2961747e-05 -329.90643 0 1574300 -329.90643 -329.90643 1.4939993e-09 2.1914224e-09 3.6644821e-09 -1.3739068e-09 -329.90643 0 1574352 -329.90643 -329.90643 1.547562e-09 2.3415337e-09 1.8105532e-09 4.9059912e-10 -329.90643 0 Loop time of 1.34697 on 1 procs for 979 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 = -329.901302509 -329.906426386 -329.906426386 Force two-norm initial, final = 1.10802 5.92029e-12 Force max component initial, final = 1.07069 2.90522e-12 Final line search alpha, max atom move = 1 2.90522e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 84.69 Neigh | 0.0346 | 0.0346 | 0.0346 | 0.0 | 2.57 Comm | 0.042548 | 0.042548 | 0.042548 | 0.0 | 3.16 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.08 Other | | 0.1278 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574352 -329.97353 -329.97353 -329.8359 26.378183 -46.284158 -969.60171 -329.97353 0 1574400 -329.97996 -329.97996 -50.458096 -76.76936 -37.358451 -37.246477 -329.97996 0 1574500 -329.98017 -329.98017 -0.57839055 -2.6957215 -0.072934735 1.0334845 -329.98017 0 1574600 -329.98017 -329.98017 0.51806167 0.077234924 1.8178077 -0.34085764 -329.98017 0 1574700 -329.98018 -329.98018 0.4238294 -0.039388574 1.5111874 -0.20031059 -329.98018 0 1574800 -329.98018 -329.98018 0.38727718 -0.15237906 0.77012665 0.54408396 -329.98018 0 1574900 -329.98018 -329.98018 0.004096512 0.0015998246 0.0049093647 0.0057803468 -329.98018 0 1575000 -329.98018 -329.98018 -5.542365e-05 0.0003589094 -0.0010171195 0.00049193917 -329.98018 0 1575077 -329.98018 -329.98018 -0.00026580444 -0.00024418061 -0.00035384702 -0.0001993857 -329.98018 0 Loop time of 0.673664 on 1 procs for 725 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 = -329.973528075 -329.980175306 -329.980175306 Force two-norm initial, final = 1.24546 5.90093e-07 Force max component initial, final = 1.20318 4.38959e-07 Final line search alpha, max atom move = 1 4.38959e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5425 | 0.5425 | 0.5425 | 0.0 | 80.53 Neigh | 0.036056 | 0.036056 | 0.036056 | 0.0 | 5.35 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 2.93 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Other | | 0.07452 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575077 -330.0543 -330.0543 -349.32642 29.366412 -47.071057 -1030.2746 -330.0543 0 1575100 -330.06148 -330.06148 -36.060119 -55.088225 -21.316668 -31.775463 -330.06148 0 1575200 -330.06217 -330.06217 3.772103 2.8432152 -2.5699473 11.043041 -330.06217 0 1575300 -330.06218 -330.06218 -1.3632922 -2.8724649 0.19245425 -1.4098661 -330.06218 0 1575400 -330.06218 -330.06218 -0.46401609 -1.1128666 0.068634831 -0.3478165 -330.06218 0 1575500 -330.06218 -330.06218 -0.037664271 -0.028783876 -0.0094875225 -0.074721414 -330.06218 0 1575600 -330.06218 -330.06218 0.0010911365 0.00083928398 0.0021069925 0.0003271331 -330.06218 0 1575700 -330.06218 -330.06218 -2.7110775e-06 -8.9981949e-05 -9.2821974e-05 0.00017467069 -330.06218 0 1575774 -330.06218 -330.06218 -3.2172198e-06 -3.3464267e-06 -3.712421e-06 -2.5928117e-06 -330.06218 0 Loop time of 0.70972 on 1 procs for 697 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 = -330.054295306 -330.062181464 -330.062181464 Force two-norm initial, final = 1.32473 8.29777e-09 Force max component initial, final = 1.27808 4.60399e-09 Final line search alpha, max atom move = 1 4.60399e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5482 | 0.5482 | 0.5482 | 0.0 | 77.24 Neigh | 0.074088 | 0.074088 | 0.074088 | 0.0 | 10.44 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 2.75 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.06704 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575774 -330.13959 -330.13959 -356.78318 20.45735 -45.553786 -1045.2531 -330.13959 0 1575800 -330.14759 -330.14759 -173.67814 -223.16809 -247.83121 -50.035106 -330.14759 0 1575900 -330.14811 -330.14811 0.53640289 7.6778828 1.5617607 -7.6304348 -330.14811 0 1576000 -330.14813 -330.14813 0.82480703 1.9549625 0.1158977 0.40356089 -330.14813 0 1576100 -330.14813 -330.14813 0.3178137 0.40177717 0.61524886 -0.06358494 -330.14813 0 1576200 -330.14813 -330.14813 0.036939783 0.17580921 -0.11583773 0.050847867 -330.14813 0 1576300 -330.14813 -330.14813 0.053094245 0.009953209 0.1104402 0.038889324 -330.14813 0 1576400 -330.14813 -330.14813 0.0025619434 0.075323195 -0.04256575 -0.025071615 -330.14813 0 1576500 -330.14813 -330.14813 -0.055472194 -0.060795362 -0.056248991 -0.049372229 -330.14813 0 1576600 -330.14813 -330.14813 3.8795252e-06 -7.580613e-06 4.9898019e-06 1.4229387e-05 -330.14813 0 1576700 -330.14813 -330.14813 4.2397412e-06 4.2884482e-06 5.0115465e-06 3.4192288e-06 -330.14813 0 1576800 -330.14813 -330.14813 1.0880282e-08 6.427134e-08 3.6574432e-09 -3.5287936e-08 -330.14813 0 1576889 -330.14813 -330.14813 -3.1616996e-10 -8.0291036e-09 5.5638658e-09 1.5167279e-09 -330.14813 0 Loop time of 1.31268 on 1 procs for 1115 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 = -330.139593889 -330.148133477 -330.148133477 Force two-norm initial, final = 1.34585 1.40165e-11 Force max component initial, final = 1.29626 9.95165e-12 Final line search alpha, max atom move = 1 9.95165e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 82.68 Neigh | 0.045173 | 0.045173 | 0.045173 | 0.0 | 3.44 Comm | 0.030481 | 0.030481 | 0.030481 | 0.0 | 2.32 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.09 Other | | 0.1503 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 104 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 : 1576889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576889 -330.2237 -330.2237 -349.2827 -7.8641116 -38.497674 -1001.4863 -330.2237 0 1576900 -330.23119 -330.23119 -8.716755 -202.03372 222.91327 -47.029817 -330.23119 0 1577000 -330.23223 -330.23223 -0.44891968 -1.4328857 10.307771 -10.221644 -330.23223 0 1577100 -330.23226 -330.23226 -1.1323592 -2.0525224 -1.5255254 0.18097021 -330.23226 0 1577200 -330.23226 -330.23226 -0.86198297 -1.9055113 -0.36178388 -0.31865367 -330.23226 0 1577300 -330.23226 -330.23226 -0.08592762 -0.10690486 -0.073222064 -0.077655936 -330.23226 0 1577400 -330.23226 -330.23226 -0.19512436 -0.44351725 -0.065450974 -0.076404848 -330.23226 0 1577500 -330.23226 -330.23226 -0.089681318 -0.00029489194 -0.18453313 -0.084215929 -330.23226 0 1577544 -330.23226 -330.23226 -0.024673508 -0.024754742 -0.017176001 -0.03208978 -330.23226 0 Loop time of 0.706681 on 1 procs for 655 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 = -330.223697439 -330.232262709 -330.232262709 Force two-norm initial, final = 1.29166 7.57896e-05 Force max component initial, final = 1.24161 3.97933e-05 Final line search alpha, max atom move = 1 3.97933e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57561 | 0.57561 | 0.57561 | 0.0 | 81.45 Neigh | 0.042802 | 0.042802 | 0.042802 | 0.0 | 6.06 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 2.73 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.06812 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577544 -330.30014 -330.30014 -329.66113 -57.314166 -30.634361 -901.03486 -330.30014 0 1577600 -330.30756 -330.30756 36.331036 -19.899564 56.87626 72.01641 -330.30756 0 1577700 -330.30767 -330.30767 1.1719542 1.2325559 0.74850366 1.5348031 -330.30767 0 1577800 -330.30767 -330.30767 0.36891425 0.49928205 0.26153 0.3459307 -330.30767 0 1577900 -330.30767 -330.30767 0.0030150839 0.019004826 0.039252231 -0.049211805 -330.30767 0 1578000 -330.30767 -330.30767 0.0014955391 0.0017597973 0.0016477579 0.0010790621 -330.30767 0 1578100 -330.30767 -330.30767 3.4670371e-05 4.174761e-05 6.2688476e-06 5.5994656e-05 -330.30767 0 1578200 -330.30767 -330.30767 0.0002958926 0.00021020331 0.00024543406 0.00043204044 -330.30767 0 1578300 -330.30767 -330.30767 3.1914919e-05 3.1162291e-05 3.1288869e-05 3.3293598e-05 -330.30767 0 1578400 -330.30767 -330.30767 4.1409105e-08 4.7284293e-08 7.0781296e-08 6.1617271e-09 -330.30767 0 1578401 -330.30767 -330.30767 -9.9266323e-09 -8.6550576e-08 5.6836063e-08 -6.5383297e-11 -330.30767 0 Loop time of 0.737671 on 1 procs for 857 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 = -330.300140861 -330.307667022 -330.307667022 Force two-norm initial, final = 1.16584 1.29704e-10 Force max component initial, final = 1.11674 1.07217e-10 Final line search alpha, max atom move = 1 1.07217e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60759 | 0.60759 | 0.60759 | 0.0 | 82.37 Neigh | 0.035457 | 0.035457 | 0.035457 | 0.0 | 4.81 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 3.38 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.13 Other | | 0.06855 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 79 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578401 -330.36139 -330.36139 -272.01624 -99.124171 -7.4630989 -709.46146 -330.36139 0 1578500 -330.36663 -330.36663 -1.5707581 0.097835498 -7.5336577 2.7235478 -330.36663 0 1578600 -330.36666 -330.36666 0.27298313 0.63946959 0.57649791 -0.39701812 -330.36666 0 1578700 -330.36666 -330.36666 -0.1674794 -0.22202263 -0.13927619 -0.14113937 -330.36666 0 1578800 -330.36666 -330.36666 0.67120652 0.16760922 0.96349889 0.88251145 -330.36666 0 1578900 -330.36666 -330.36666 0.48690649 0.4357041 0.16925328 0.8557621 -330.36666 0 1579000 -330.36666 -330.36666 0.063760548 0.095232606 0.07168079 0.024368247 -330.36666 0 1579100 -330.36666 -330.36666 0.13686471 0.021387016 0.30474869 0.084458437 -330.36666 0 1579200 -330.36666 -330.36666 0.27994668 0.4397279 0.12452533 0.27558682 -330.36666 0 1579300 -330.36666 -330.36666 0.0047606218 0.0022083857 0.0061564318 0.0059170478 -330.36666 0 1579400 -330.36666 -330.36666 0.0062002239 0.0039719675 0.011320178 0.003308526 -330.36666 0 1579500 -330.36666 -330.36666 0.0036769949 0.0020925564 0.0011689124 0.0077695161 -330.36666 0 1579531 -330.36666 -330.36666 2.9141559e-06 -0.00011091861 0.00013730443 -1.764335e-05 -330.36666 0 Loop time of 1.12961 on 1 procs for 1130 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361392101 -330.366657761 -330.366657761 Force two-norm initial, final = 0.925553 3.09634e-07 Force max component initial, final = 0.87906 1.70076e-07 Final line search alpha, max atom move = 1 1.70076e-07 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95097 | 0.95097 | 0.95097 | 0.0 | 84.19 Neigh | 0.032799 | 0.032799 | 0.032799 | 0.0 | 2.90 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 2.56 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.10 Other | | 0.1155 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 91 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 : 1579531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579531 -330.40027 -330.40027 -159.69595 -110.87317 32.035549 -400.25022 -330.40027 0 1579600 -330.40226 -330.40226 7.6572211 10.132999 5.5775557 7.2611088 -330.40226 0 1579700 -330.40229 -330.40229 -0.67719919 7.8722392 -4.2694852 -5.6343515 -330.40229 0 1579800 -330.40229 -330.40229 -0.15069396 -0.29825187 -0.26280909 0.10897908 -330.40229 0 1579900 -330.40229 -330.40229 -0.037534527 -0.057782368 0.091589841 -0.14641105 -330.40229 0 1580000 -330.40229 -330.40229 -0.0021896587 -0.0032671133 -0.010743326 0.0074414629 -330.40229 0 1580100 -330.40229 -330.40229 -0.00069187486 -0.001681129 0.00071107578 -0.0011055713 -330.40229 0 1580106 -330.40229 -330.40229 -0.00097875742 -0.0062066482 0.0019445778 0.0013257981 -330.40229 0 Loop time of 0.546944 on 1 procs for 575 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 = -330.400268758 -330.402290915 -330.402290915 Force two-norm initial, final = 0.538823 8.60715e-06 Force max component initial, final = 0.495811 7.68718e-06 Final line search alpha, max atom move = 1 7.68718e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44506 | 0.44506 | 0.44506 | 0.0 | 81.37 Neigh | 0.024562 | 0.024562 | 0.024562 | 0.0 | 4.49 Comm | 0.030753 | 0.030753 | 0.030753 | 0.0 | 5.62 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.04585 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580106 -330.41194 -330.41194 5.9806736 -90.821123 92.546178 16.216966 -330.41194 0 1580200 -330.41213 -330.41213 3.3224109 -1.4795226 1.0998 10.346955 -330.41213 0 1580300 -330.41214 -330.41214 -0.84792726 -2.0559486 -0.20518572 -0.28264747 -330.41214 0 1580400 -330.41214 -330.41214 -0.10519672 -0.25849121 0.16626578 -0.22336474 -330.41214 0 1580500 -330.41214 -330.41214 0.02390593 0.064510855 -0.045028326 0.052235262 -330.41214 0 1580600 -330.41214 -330.41214 -0.0045840606 -0.00016319676 -0.0056065031 -0.0079824819 -330.41214 0 1580700 -330.41214 -330.41214 1.3726009e-05 9.2174113e-06 1.5310296e-05 1.6650319e-05 -330.41214 0 1580800 -330.41214 -330.41214 -1.7713981e-07 1.224855e-07 1.6641034e-06 -2.3180083e-06 -330.41214 0 1580826 -330.41214 -330.41214 -1.0163893e-07 -1.2635472e-07 -1.2672797e-07 -5.1834106e-08 -330.41214 0 Loop time of 0.895178 on 1 procs for 720 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411944871 -330.412136832 -330.412136832 Force two-norm initial, final = 0.169427 2.36496e-10 Force max component initial, final = 0.114623 1.5694e-10 Final line search alpha, max atom move = 1 1.5694e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76464 | 0.76464 | 0.76464 | 0.0 | 85.42 Neigh | 0.02587 | 0.02587 | 0.02587 | 0.0 | 2.89 Comm | 0.04344 | 0.04344 | 0.04344 | 0.0 | 4.85 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.06034 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1580826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580826 -330.39598 -330.39598 159.89474 -88.886393 156.7789 411.79173 -330.39598 0 1580900 -330.39743 -330.39743 6.8918114 4.3355482 12.916394 3.423492 -330.39743 0 1581000 -330.39744 -330.39744 0.95314712 2.8832878 -1.4686107 1.4447642 -330.39744 0 1581100 -330.39744 -330.39744 1.0544593 1.6679219 2.160115 -0.66465889 -330.39744 0 1581200 -330.39744 -330.39744 1.8009808 1.6215893 1.6796134 2.1017398 -330.39744 0 1581300 -330.39744 -330.39744 -0.057445949 -0.017723722 -0.13512184 -0.019492288 -330.39744 0 1581400 -330.39744 -330.39744 -0.012486035 -0.030816615 0.0015297188 -0.008171208 -330.39744 0 Loop time of 0.588993 on 1 procs for 574 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39597871 -330.397442065 -330.397442065 Force two-norm initial, final = 0.577093 4.30819e-05 Force max component initial, final = 0.510025 3.81817e-05 Final line search alpha, max atom move = 1 3.81817e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49129 | 0.49129 | 0.49129 | 0.0 | 83.41 Neigh | 0.02724 | 0.02724 | 0.02724 | 0.0 | 4.62 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 2.82 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.11 Other | | 0.05312 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1581400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581400 -330.36006 -330.36006 232.68218 -114.54661 186.41628 626.17687 -330.36006 0 1581500 -330.36311 -330.36311 1.9320395 1.80106 1.7897509 2.2053076 -330.36311 0 1581600 -330.36311 -330.36311 0.56788266 0.26758608 1.0251409 0.410921 -330.36311 0 1581700 -330.36311 -330.36311 1.561092 0.060777103 1.1198874 3.5026116 -330.36311 0 1581800 -330.36311 -330.36311 0.021766165 0.014498141 0.035428784 0.015371571 -330.36311 0 1581900 -330.36311 -330.36311 0.057066181 0.0015205723 0.095127119 0.074550852 -330.36311 0 1582000 -330.36311 -330.36311 0.005393179 0.0099734884 0.00819728 -0.0019912315 -330.36311 0 1582100 -330.36311 -330.36311 0.0059527118 0.011477176 -0.0061469205 0.01252788 -330.36311 0 1582200 -330.36311 -330.36311 0.00019558252 0.00041150365 7.8992258e-05 9.625166e-05 -330.36311 0 1582300 -330.36311 -330.36311 9.6811684e-06 1.1513501e-05 1.0714198e-05 6.8158065e-06 -330.36311 0 1582400 -330.36311 -330.36311 -7.9409663e-09 4.9489663e-08 -8.2028503e-08 8.7159413e-09 -330.36311 0 1582454 -330.36311 -330.36311 -2.1265329e-09 -1.3640794e-08 -2.9432975e-09 1.0204492e-08 -330.36311 0 Loop time of 1.14294 on 1 procs for 1054 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 = -330.360061635 -330.363109536 -330.363109536 Force two-norm initial, final = 0.852956 2.55889e-11 Force max component initial, final = 0.775642 1.69043e-11 Final line search alpha, max atom move = 1 1.69043e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94186 | 0.94186 | 0.94186 | 0.0 | 82.41 Neigh | 0.02726 | 0.02726 | 0.02726 | 0.0 | 2.39 Comm | 0.044309 | 0.044309 | 0.044309 | 0.0 | 3.88 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.10 Other | | 0.1281 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1582454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582454 -330.3124 -330.3124 257.5786 -135.9803 191.48985 717.22625 -330.3124 0 1582500 -330.31611 -330.31611 20.584116 2.8235573 41.717902 17.21089 -330.31611 0 1582600 -330.31622 -330.31622 -2.8272377 -3.6284882 -3.8595655 -0.99365949 -330.31622 0 1582700 -330.31623 -330.31623 -1.6086586 -2.8233857 -1.9918792 -0.010710822 -330.31623 0 1582800 -330.31623 -330.31623 -0.53592868 -0.49606435 -0.94298008 -0.16874161 -330.31623 0 1582900 -330.31623 -330.31623 0.51887285 0.11020863 1.1939697 0.25244016 -330.31623 0 1583000 -330.31623 -330.31623 0.19799096 0.28221896 0.00077621816 0.3109777 -330.31623 0 1583100 -330.31623 -330.31623 0.27996965 0.46934947 0.1878579 0.18270158 -330.31623 0 1583200 -330.31623 -330.31623 -0.0059626407 0.0069864313 -0.010923544 -0.01395081 -330.31623 0 1583300 -330.31623 -330.31623 -0.017462133 -0.0012219063 -0.016182739 -0.034981754 -330.31623 0 1583400 -330.31623 -330.31623 -9.1739938e-05 -0.00013361326 -0.00058140411 0.00043979755 -330.31623 0 1583500 -330.31623 -330.31623 -0.0001143786 -0.00020728432 -5.1790417e-05 -8.4061048e-05 -330.31623 0 1583600 -330.31623 -330.31623 2.822436e-09 -9.1198572e-09 5.5528245e-09 1.2034341e-08 -330.31623 0 1583649 -330.31623 -330.31623 7.9803042e-09 1.6461276e-08 2.4727806e-09 5.0068563e-09 -330.31623 0 Loop time of 1.26359 on 1 procs for 1195 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 = -330.312399811 -330.316228427 -330.316228427 Force two-norm initial, final = 0.970759 2.22603e-11 Force max component initial, final = 0.888556 2.0403e-11 Final line search alpha, max atom move = 1 2.0403e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 82.43 Neigh | 0.044261 | 0.044261 | 0.044261 | 0.0 | 3.50 Comm | 0.050752 | 0.050752 | 0.050752 | 0.0 | 4.02 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.11 Other | | 0.1253 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583649 -330.36089 -330.36089 -191.04958 -37.536336 3.5808585 -539.19325 -330.36089 0 1583700 -330.36334 -330.36334 -17.104575 -23.149334 -8.8054911 -19.358901 -330.36334 0 1583800 -330.3634 -330.3634 -0.0073413944 -0.17963768 0.17645645 -0.018842953 -330.3634 0 1583900 -330.3634 -330.3634 -0.028545812 0.21712768 0.23313599 -0.5359011 -330.3634 0 1584000 -330.3634 -330.3634 0.016110949 -0.0012674833 0.0045866411 0.045013689 -330.3634 0 1584100 -330.3634 -330.3634 -5.1841336e-05 6.3161431e-05 -0.00026533095 4.6645516e-05 -330.3634 0 1584200 -330.3634 -330.3634 -1.0212996e-07 2.883905e-07 -2.8173124e-07 -3.1304914e-07 -330.3634 0 1584300 -330.3634 -330.3634 1.6916732e-07 1.9300878e-07 1.6018726e-07 1.5430593e-07 -330.3634 0 1584303 -330.3634 -330.3634 1.6044928e-08 1.1364473e-08 1.1199066e-08 2.5571245e-08 -330.3634 0 Loop time of 0.712173 on 1 procs for 654 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 = -330.360889373 -330.363398208 -330.363398208 Force two-norm initial, final = 0.698213 4.38785e-11 Force max component initial, final = 0.668106 3.16897e-11 Final line search alpha, max atom move = 1 3.16897e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57194 | 0.57194 | 0.57194 | 0.0 | 80.31 Neigh | 0.061383 | 0.061383 | 0.061383 | 0.0 | 8.62 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 2.70 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.05871 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1584303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584303 -330.31127 -330.31127 240.59395 -156.51352 202.7334 675.56197 -330.31127 0 1584400 -330.31467 -330.31467 -1.3285253 -2.4363883 -0.40842434 -1.1407632 -330.31467 0 1584500 -330.31469 -330.31469 -0.012186867 -0.057863611 0.12739458 -0.10609157 -330.31469 0 1584600 -330.31469 -330.31469 -0.01768771 -0.014169021 -0.040741982 0.0018478729 -330.31469 0 1584644 -330.31469 -330.31469 -0.0053199072 0.0029002402 0.001221944 -0.020081906 -330.31469 0 Loop time of 0.39478 on 1 procs for 341 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 = -330.311274794 -330.314690098 -330.314690098 Force two-norm initial, final = 0.92847 3.39861e-05 Force max component initial, final = 0.83696 2.48755e-05 Final line search alpha, max atom move = 1 2.48755e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32525 | 0.32525 | 0.32525 | 0.0 | 82.39 Neigh | 0.028359 | 0.028359 | 0.028359 | 0.0 | 7.18 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 2.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.10 Other | | 0.03004 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584644 -330.26106 -330.26106 226.76634 -145.86731 179.80551 646.36081 -330.26106 0 1584700 -330.26408 -330.26408 -0.63298442 -4.3094791 -2.3516815 4.7622073 -330.26408 0 1584800 -330.26413 -330.26413 0.58212751 1.8241948 1.8849974 -1.9628097 -330.26413 0 1584900 -330.26413 -330.26413 0.60579338 1.2846723 -0.27307076 0.80577859 -330.26413 0 1585000 -330.26413 -330.26413 0.0039781513 -0.14871751 0.18103388 -0.020381917 -330.26413 0 1585061 -330.26413 -330.26413 -0.001457079 -0.012898582 0.003189968 0.0053373768 -330.26413 0 Loop time of 0.423041 on 1 procs for 417 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261057417 -330.264133072 -330.264133072 Force two-norm initial, final = 0.882536 1.79232e-05 Force max component initial, final = 0.800908 1.5989e-05 Final line search alpha, max atom move = 1 1.5989e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33474 | 0.33474 | 0.33474 | 0.0 | 79.13 Neigh | 0.030956 | 0.030956 | 0.030956 | 0.0 | 7.32 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 4.05 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.11 Other | | 0.03963 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1585061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585061 -330.21406 -330.21406 207.35502 -110.66873 154.60182 578.13197 -330.21406 0 1585100 -330.21638 -330.21638 12.873551 19.242132 -2.9437392 22.322259 -330.21638 0 1585200 -330.21646 -330.21646 -3.679847 -1.3947658 -4.5184508 -5.1263243 -330.21646 0 1585300 -330.21646 -330.21646 -0.87548999 -1.0728631 -1.4657474 -0.087859411 -330.21646 0 1585400 -330.21646 -330.21646 -0.24542588 -0.17759783 -0.40002428 -0.15865552 -330.21646 0 1585500 -330.21646 -330.21646 -0.028303441 -0.043230632 -0.0095503862 -0.032129306 -330.21646 0 1585600 -330.21646 -330.21646 -0.042768749 -0.02068377 -0.045337859 -0.062284617 -330.21646 0 1585700 -330.21646 -330.21646 -0.011538355 -0.0024062682 -0.018426858 -0.013781939 -330.21646 0 1585800 -330.21646 -330.21646 0.0011379009 0.0028141929 -0.0010373411 0.0016368508 -330.21646 0 1585806 -330.21646 -330.21646 0.00019707268 0.0009966474 -0.00075167405 0.0003462447 -330.21646 0 Loop time of 0.699826 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.214061539 -330.216456985 -330.216456985 Force two-norm initial, final = 0.782483 1.61562e-06 Force max component initial, final = 0.716476 1.23554e-06 Final line search alpha, max atom move = 1 1.23554e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58131 | 0.58131 | 0.58131 | 0.0 | 83.06 Neigh | 0.025001 | 0.025001 | 0.025001 | 0.0 | 3.57 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 3.12 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.12 Other | | 0.07066 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585806 -330.17366 -330.17366 181.79425 -62.902939 125.99 482.29569 -330.17366 0 1585900 -330.17532 -330.17532 -25.973535 -23.295884 -13.019523 -41.605197 -330.17532 0 1586000 -330.17532 -330.17532 0.035572014 0.0047143349 -0.0010868212 0.10308853 -330.17532 0 1586100 -330.17532 -330.17532 -0.15499682 -0.074676007 -0.18650388 -0.20381058 -330.17532 0 1586155 -330.17532 -330.17532 0.016649724 0.0062003967 0.0035339748 0.0402148 -330.17532 0 Loop time of 0.352605 on 1 procs for 349 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173661564 -330.175321273 -330.175321273 Force two-norm initial, final = 0.6463 5.3414e-05 Force max component initial, final = 0.597789 4.98412e-05 Final line search alpha, max atom move = 1 4.98412e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27867 | 0.27867 | 0.27867 | 0.0 | 79.03 Neigh | 0.030553 | 0.030553 | 0.030553 | 0.0 | 8.67 Comm | 0.011305 | 0.011305 | 0.011305 | 0.0 | 3.21 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.03164 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586155 -330.14232 -330.14232 143.90268 -21.973569 90.751836 362.92977 -330.14232 0 1586200 -330.14324 -330.14324 11.099698 2.7742451 15.248186 15.276663 -330.14324 0 1586300 -330.14328 -330.14328 -0.59849808 0.26261881 -0.047401244 -2.0107118 -330.14328 0 1586400 -330.14328 -330.14328 -0.0915403 0.10665137 -0.14989427 -0.231378 -330.14328 0 1586424 -330.14328 -330.14328 -0.095000181 -0.027787956 -0.10626668 -0.1509459 -330.14328 0 Loop time of 0.384986 on 1 procs for 269 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 = -330.142323568 -330.143276472 -330.143276472 Force two-norm initial, final = 0.482502 0.000253889 Force max component initial, final = 0.4499 0.000187111 Final line search alpha, max atom move = 1 0.000187111 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29588 | 0.29588 | 0.29588 | 0.0 | 76.86 Neigh | 0.03928 | 0.03928 | 0.03928 | 0.0 | 10.20 Comm | 0.0087657 | 0.0087657 | 0.0087657 | 0.0 | 2.28 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.04056 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586424 -330.12148 -330.12148 96.279669 4.5034876 54.696585 229.63894 -330.12148 0 1586500 -330.12187 -330.12187 0.45725799 -1.156411 0.6277274 1.9004576 -330.12187 0 1586600 -330.12187 -330.12187 -0.50741071 -0.52055689 -0.27593041 -0.72574482 -330.12187 0 1586700 -330.12187 -330.12187 -0.050481626 -0.056419783 0.15967832 -0.25470341 -330.12187 0 1586800 -330.12187 -330.12187 0.0026608959 0.0099160038 0.0052526334 -0.0071859494 -330.12187 0 1586828 -330.12187 -330.12187 0.032841112 0.014735967 0.042693807 0.041093561 -330.12187 0 Loop time of 0.369171 on 1 procs for 404 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121479258 -330.121870196 -330.121870196 Force two-norm initial, final = 0.304235 7.74771e-05 Force max component initial, final = 0.284701 5.29354e-05 Final line search alpha, max atom move = 1 5.29354e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30834 | 0.30834 | 0.30834 | 0.0 | 83.52 Neigh | 0.012397 | 0.012397 | 0.012397 | 0.0 | 3.36 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 3.07 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.12 Other | | 0.03656 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1586828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586828 -330.1119 -330.1119 36.941319 5.6487702 18.346754 86.828433 -330.1119 0 1586900 -330.11196 -330.11196 0.53389044 -0.2256157 0.5590688 1.2682182 -330.11196 0 1587000 -330.11196 -330.11196 0.094369679 -0.099392139 0.13672004 0.24578114 -330.11196 0 1587100 -330.11196 -330.11196 0.0099583259 0.02961484 0.0058146058 -0.0055544679 -330.11196 0 1587200 -330.11196 -330.11196 -0.0044985404 -0.018637887 -0.0088060849 0.013948351 -330.11196 0 1587300 -330.11196 -330.11196 0.0010832268 -0.0024719122 0.0025049344 0.0032166583 -330.11196 0 1587400 -330.11196 -330.11196 1.0880917e-05 -0.00013181713 -0.00019118738 0.00035564726 -330.11196 0 1587465 -330.11196 -330.11196 1.5333472e-05 0.0001086527 -1.9301465e-05 -4.3350824e-05 -330.11196 0 Loop time of 0.779944 on 1 procs for 637 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 = -330.111895178 -330.11196082 -330.11196082 Force two-norm initial, final = 0.115297 1.58705e-07 Force max component initial, final = 0.107657 1.3472e-07 Final line search alpha, max atom move = 1 1.3472e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68085 | 0.68085 | 0.68085 | 0.0 | 87.30 Neigh | 0.023388 | 0.023388 | 0.023388 | 0.0 | 3.00 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 2.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.05779 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1587465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587465 -330.11382 -330.11382 -29.530888 -11.307173 -17.802807 -59.482685 -330.11382 0 1587500 -330.11385 -330.11385 -3.3864825 0.53717829 -7.7418593 -2.9547664 -330.11385 0 1587600 -330.11386 -330.11386 -0.56823793 0.072046001 -0.88046973 -0.89629007 -330.11386 0 1587700 -330.11386 -330.11386 -0.14932195 -0.087145414 -0.38575389 0.02493345 -330.11386 0 1587800 -330.11386 -330.11386 -0.048455325 0.008948223 -0.03040231 -0.12391189 -330.11386 0 1587900 -330.11386 -330.11386 0.0035161817 0.011007708 -0.0075124767 0.0070533141 -330.11386 0 1588000 -330.11386 -330.11386 -1.252578e-05 2.8269769e-06 -3.6782311e-05 -3.6220064e-06 -330.11386 0 1588100 -330.11386 -330.11386 -1.4174307e-05 -3.1055423e-06 -7.7615952e-06 -3.1655784e-05 -330.11386 0 1588200 -330.11386 -330.11386 3.2575941e-08 9.5049025e-08 7.3425177e-08 -7.0746378e-08 -330.11386 0 1588300 -330.11386 -330.11386 4.5993552e-08 8.8878374e-08 -2.3703609e-09 5.1472644e-08 -330.11386 0 1588313 -330.11386 -330.11386 1.1148873e-08 2.2778922e-08 1.1577385e-08 -9.0968614e-10 -330.11386 0 Loop time of 0.83773 on 1 procs for 848 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 = -330.113817019 -330.113856183 -330.113856183 Force two-norm initial, final = 0.0825324 3.44029e-11 Force max component initial, final = 0.0737535 2.82434e-11 Final line search alpha, max atom move = 1 2.82434e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72694 | 0.72694 | 0.72694 | 0.0 | 86.77 Neigh | 0.0078197 | 0.0078197 | 0.0078197 | 0.0 | 0.93 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 2.73 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.12 Other | | 0.0789 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1588313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588313 -330.1271 -330.1271 -89.422945 -15.981523 -52.938858 -199.34845 -330.1271 0 1588400 -330.12741 -330.12741 -1.6160844 2.7642381 -3.9926113 -3.6198801 -330.12741 0 1588500 -330.12742 -330.12742 -0.20661216 -0.32067783 -0.12982927 -0.16932938 -330.12742 0 1588600 -330.12742 -330.12742 -0.04678983 -0.11060824 -0.047802422 0.01804117 -330.12742 0 1588700 -330.12742 -330.12742 -0.17807359 -0.26334707 -0.10319708 -0.1676766 -330.12742 0 1588800 -330.12742 -330.12742 -0.11369276 -0.21778538 0.07613857 -0.19943147 -330.12742 0 1588900 -330.12742 -330.12742 -0.02865739 -0.0071871934 -0.056838607 -0.021946371 -330.12742 0 1588916 -330.12742 -330.12742 -0.019737975 -0.031819481 -0.0044636154 -0.022930829 -330.12742 0 Loop time of 0.854342 on 1 procs for 603 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 = -330.127100873 -330.127415519 -330.127415519 Force two-norm initial, final = 0.266737 6.03804e-05 Force max component initial, final = 0.247169 3.94495e-05 Final line search alpha, max atom move = 1 3.94495e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69568 | 0.69568 | 0.69568 | 0.0 | 81.43 Neigh | 0.031624 | 0.031624 | 0.031624 | 0.0 | 3.70 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 1.79 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.1111 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588916 -330.15119 -330.15119 -137.73583 3.7956816 -86.493617 -330.50955 -330.15119 0 1589000 -330.15202 -330.15202 1.0831539 8.7511933 -1.9719957 -3.5297358 -330.15202 0 1589100 -330.15203 -330.15203 -1.8584897 -0.51435027 -3.1960592 -1.8650597 -330.15203 0 1589200 -330.15203 -330.15203 -0.012366059 -0.01838544 0.0040271562 -0.022739893 -330.15203 0 1589300 -330.15203 -330.15203 -0.0046955576 -0.0023645221 -0.0054719391 -0.0062502115 -330.15203 0 1589329 -330.15203 -330.15203 0.0028998283 0.0025627989 0.0030979052 0.0030387808 -330.15203 0 Loop time of 0.338419 on 1 procs for 413 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 = -330.151192791 -330.152032425 -330.152032425 Force two-norm initial, final = 0.439958 1.14036e-05 Force max component initial, final = 0.409762 3.84031e-06 Final line search alpha, max atom move = 1 3.84031e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2717 | 0.2717 | 0.2717 | 0.0 | 80.28 Neigh | 0.018638 | 0.018638 | 0.018638 | 0.0 | 5.51 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 5.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.11 Other | | 0.02945 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1589329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589329 -330.18502 -330.18502 -174.24496 38.987424 -116.86321 -444.8591 -330.18502 0 1589400 -330.18654 -330.18654 -1.8301154 5.5507712 -10.235626 -0.80549137 -330.18654 0 1589500 -330.18656 -330.18656 0.39081931 0.77163913 0.51532393 -0.11450514 -330.18656 0 1589600 -330.18656 -330.18656 1.2580633 -0.70596426 1.4999364 2.9802176 -330.18656 0 1589700 -330.18656 -330.18656 0.35178413 0.13493099 0.8635589 0.0568625 -330.18656 0 1589800 -330.18656 -330.18656 0.045717705 -0.008553784 0.057922447 0.087784453 -330.18656 0 1589900 -330.18656 -330.18656 0.05934926 0.16844968 0.040878731 -0.031280634 -330.18656 0 1590000 -330.18656 -330.18656 0.026138139 0.01268848 0.018398185 0.047327752 -330.18656 0 1590100 -330.18656 -330.18656 0.00031369539 -0.0026951304 0.0061748575 -0.0025386409 -330.18656 0 1590200 -330.18656 -330.18656 1.5369766e-05 1.0572431e-05 2.6643072e-05 8.8937959e-06 -330.18656 0 1590300 -330.18656 -330.18656 -3.4892685e-09 -2.4410627e-08 -2.4762624e-08 3.8705446e-08 -330.18656 0 1590320 -330.18656 -330.18656 1.1614366e-09 1.0943355e-09 -1.9858101e-10 2.5885553e-09 -330.18656 0 Loop time of 0.747007 on 1 procs for 991 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.185020064 -330.186560926 -330.186560926 Force two-norm initial, final = 0.593588 8.13922e-12 Force max component initial, final = 0.551466 3.20908e-12 Final line search alpha, max atom move = 1 3.20908e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63204 | 0.63204 | 0.63204 | 0.0 | 84.61 Neigh | 0.02246 | 0.02246 | 0.02246 | 0.0 | 3.01 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 3.01 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.06891 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590320 -330.22675 -330.22675 -202.35148 79.422384 -143.80949 -542.66734 -330.22675 0 1590400 -330.229 -330.229 0.42842137 1.531597 -2.9751715 2.7288386 -330.229 0 1590500 -330.22905 -330.22905 0.39975128 0.20232323 0.38609314 0.61083747 -330.22905 0 1590600 -330.22906 -330.22906 0.30665824 0.4904108 0.28625177 0.14331215 -330.22906 0 1590700 -330.22906 -330.22906 0.0043777149 -0.035370797 -0.010347366 0.058851308 -330.22906 0 1590800 -330.22906 -330.22906 -0.043291293 0.0019162738 -0.072116922 -0.05967323 -330.22906 0 1590900 -330.22906 -330.22906 -0.011250953 -0.014844378 -0.019662454 0.00075397217 -330.22906 0 1591000 -330.22906 -330.22906 -0.0055153733 -0.016952026 0.0043565218 -0.0039506161 -330.22906 0 1591100 -330.22906 -330.22906 -0.00021211381 -0.0001187279 -0.00021752882 -0.00030008471 -330.22906 0 1591200 -330.22906 -330.22906 1.2759107e-06 4.8842866e-06 4.0284233e-06 -5.0849778e-06 -330.22906 0 1591211 -330.22906 -330.22906 6.3830475e-07 4.5449841e-07 6.2073823e-07 8.396776e-07 -330.22906 0 Loop time of 0.742753 on 1 procs for 891 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 = -330.226753104 -330.229055317 -330.229055317 Force two-norm initial, final = 0.727977 1.56688e-09 Force max component initial, final = 0.672614 1.04087e-09 Final line search alpha, max atom move = 1 1.04087e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61801 | 0.61801 | 0.61801 | 0.0 | 83.21 Neigh | 0.026489 | 0.026489 | 0.026489 | 0.0 | 3.57 Comm | 0.036012 | 0.036012 | 0.036012 | 0.0 | 4.85 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.11 Other | | 0.06126 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591211 -330.27352 -330.27352 -223.8771 111.51321 -167.96551 -615.179 -330.27352 0 1591300 -330.27649 -330.27649 -8.8498319 8.1826577 -9.7730785 -24.959075 -330.27649 0 1591400 -330.27655 -330.27655 -5.6148045 3.3834493 -4.4118906 -15.815972 -330.27655 0 1591500 -330.27655 -330.27655 -1.3128627 -0.94948594 -0.032429619 -2.9566726 -330.27655 0 1591600 -330.27655 -330.27655 0.4323613 0.78861692 0.56481538 -0.05634841 -330.27655 0 1591700 -330.27656 -330.27656 0.35896463 0.64986703 -0.065854306 0.49288115 -330.27656 0 1591800 -330.27656 -330.27656 0.26408027 0.38755697 -0.0032966802 0.40798051 -330.27656 0 1591900 -330.27656 -330.27656 0.09106581 0.094846003 -0.13308007 0.3114315 -330.27656 0 1592000 -330.27656 -330.27656 0.093656954 -0.31538048 0.31345896 0.28289238 -330.27656 0 1592100 -330.27656 -330.27656 0.018840469 -0.011132016 0.039271974 0.028381448 -330.27656 0 1592182 -330.27656 -330.27656 0.012302946 0.02037769 0.0083096496 0.0082214993 -330.27656 0 Loop time of 0.986753 on 1 procs for 971 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 = -330.273524363 -330.276555302 -330.276555302 Force two-norm initial, final = 0.830061 3.17087e-05 Force max component initial, final = 0.762369 2.52431e-05 Final line search alpha, max atom move = 1 2.52431e-05 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81442 | 0.81442 | 0.81442 | 0.0 | 82.54 Neigh | 0.063922 | 0.063922 | 0.063922 | 0.0 | 6.48 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 2.65 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.08117 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 169 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592182 -330.32149 -330.32149 -232.79498 131.7592 -185.58337 -644.56078 -330.32149 0 1592200 -330.32436 -330.32436 -30.525965 2.6491905 -97.42119 3.1941042 -330.32436 0 1592300 -330.32488 -330.32488 -9.1999304 6.7166955 -18.518888 -15.797599 -330.32488 0 1592400 -330.32494 -330.32494 3.5906785 9.97108 -1.0988911 1.8998466 -330.32494 0 1592500 -330.32494 -330.32494 0.14431017 0.47372974 -0.52543813 0.48463891 -330.32494 0 1592600 -330.32494 -330.32494 0.0078004639 -0.00064698416 -0.37251459 0.39656296 -330.32494 0 1592700 -330.32494 -330.32494 0.001791872 0.0048773149 0.00057800335 -7.9702311e-05 -330.32494 0 1592800 -330.32494 -330.32494 0.00052014605 0.00067746831 0.0022709333 -0.0013879635 -330.32494 0 1592900 -330.32494 -330.32494 -1.4999079e-06 -1.2217735e-06 -1.2040095e-06 -2.0739407e-06 -330.32494 0 1592994 -330.32494 -330.32494 1.4186687e-08 1.2837146e-08 1.2113099e-08 1.7609817e-08 -330.32494 0 Loop time of 0.663143 on 1 procs for 812 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 = -330.321492736 -330.324943357 -330.324943357 Force two-norm initial, final = 0.876024 3.87014e-11 Force max component initial, final = 0.798635 2.18232e-11 Final line search alpha, max atom move = 1 2.18232e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52698 | 0.52698 | 0.52698 | 0.0 | 79.47 Neigh | 0.056235 | 0.056235 | 0.056235 | 0.0 | 8.48 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 3.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.11 Other | | 0.05728 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592994 -330.36527 -330.36527 -224.46291 136.2285 -199.19521 -610.42201 -330.36527 0 1593000 -330.36776 -330.36776 -55.236154 43.075304 -105.0014 -103.78236 -330.36776 0 1593100 -330.36849 -330.36849 17.117753 41.26489 -8.3021857 18.390553 -330.36849 0 1593200 -330.36852 -330.36852 -0.77893449 -0.28639566 -1.2166391 -0.83376873 -330.36852 0 1593300 -330.36852 -330.36852 -2.7840519 -5.3236767 -0.57853041 -2.4499487 -330.36852 0 1593400 -330.36852 -330.36852 1.9445288 2.1180484 1.5817597 2.1337784 -330.36852 0 1593500 -330.36852 -330.36852 -0.62299854 -0.67330996 -0.57724453 -0.61844112 -330.36852 0 1593600 -330.36852 -330.36852 -0.10149654 -0.06515147 -0.032293113 -0.20704505 -330.36852 0 1593700 -330.36852 -330.36852 0.00037583334 0.00015945701 -0.00010470332 0.0010727463 -330.36852 0 1593701 -330.36852 -330.36852 -0.0073268121 0.030549508 0.022414243 -0.074944187 -330.36852 0 Loop time of 0.529006 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365268234 -330.3685235 -330.3685235 Force two-norm initial, final = 0.84081 0.000104554 Force max component initial, final = 0.756192 9.28587e-05 Final line search alpha, max atom move = 1 9.28587e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43103 | 0.43103 | 0.43103 | 0.0 | 81.48 Neigh | 0.03456 | 0.03456 | 0.03456 | 0.0 | 6.53 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 3.16 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.11 Other | | 0.04593 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593701 -330.3976 -330.3976 -185.39949 134.43679 -198.12517 -492.51011 -330.3976 0 1593800 -330.39996 -330.39996 1.0559352 -0.97482058 2.7690578 1.3735685 -330.39996 0 1593900 -330.39997 -330.39997 -0.17312967 0.44931085 -0.12770172 -0.84099813 -330.39997 0 1594000 -330.39997 -330.39997 0.59096135 0.69341589 0.59554479 0.48392336 -330.39997 0 1594100 -330.39997 -330.39997 -0.23779277 -0.081138848 -0.35329345 -0.278946 -330.39997 0 1594200 -330.39997 -330.39997 -0.00043080055 -0.0012460982 -0.0010597733 0.0010134698 -330.39997 0 1594300 -330.39997 -330.39997 -4.2323357e-05 9.3059394e-05 -0.00013505154 -8.4977919e-05 -330.39997 0 1594400 -330.39997 -330.39997 -9.6407537e-06 5.6866363e-05 -4.8674806e-05 -3.7113818e-05 -330.39997 0 1594403 -330.39997 -330.39997 3.8896259e-05 3.7495696e-05 -1.8272088e-05 9.7465169e-05 -330.39997 0 Loop time of 0.568423 on 1 procs for 702 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 = -330.397603018 -330.399971371 -330.399971371 Force two-norm initial, final = 0.701039 1.34456e-07 Force max component initial, final = 0.610015 1.20738e-07 Final line search alpha, max atom move = 1 1.20738e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46644 | 0.46644 | 0.46644 | 0.0 | 82.06 Neigh | 0.037443 | 0.037443 | 0.037443 | 0.0 | 6.59 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 2.88 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.04744 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1594403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594403 -330.41051 -330.41051 -101.39676 130.90702 -175.05131 -260.046 -330.41051 0 1594500 -330.41136 -330.41136 1.0012103 2.144963 0.58093646 0.27773153 -330.41136 0 1594600 -330.41137 -330.41137 0.90582649 0.42187356 1.7476625 0.54794336 -330.41137 0 1594700 -330.41137 -330.41137 1.3946965 0.43349514 0.81480035 2.9357941 -330.41137 0 1594800 -330.41137 -330.41137 0.43818658 -0.16750139 1.0182412 0.46381988 -330.41137 0 1594900 -330.41137 -330.41137 0.10919927 0.20050884 0.058215957 0.06887302 -330.41137 0 1595000 -330.41137 -330.41137 0.00079206243 0.023171115 0.019386087 -0.040181015 -330.41137 0 1595079 -330.41137 -330.41137 -0.0003993985 0.0046752183 -0.0053801706 -0.00049324316 -330.41137 0 Loop time of 0.598997 on 1 procs for 676 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 = -330.410507883 -330.411370096 -330.411370096 Force two-norm initial, final = 0.432942 8.90203e-06 Force max component initial, final = 0.322038 6.6634e-06 Final line search alpha, max atom move = 1 6.6634e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49689 | 0.49689 | 0.49689 | 0.0 | 82.95 Neigh | 0.024639 | 0.024639 | 0.024639 | 0.0 | 4.11 Comm | 0.031242 | 0.031242 | 0.031242 | 0.0 | 5.22 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.04552 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1595079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595079 -330.39696 -330.39696 69.210734 162.69087 -123.55579 168.49712 -330.39696 0 1595100 -330.39741 -330.39741 -4.536401 -24.661924 32.218361 -21.16564 -330.39741 0 1595200 -330.39745 -330.39745 2.1762925 6.6176562 1.0162187 -1.1049973 -330.39745 0 1595300 -330.39745 -330.39745 1.7039359 2.019096 -0.5608413 3.653553 -330.39745 0 1595400 -330.39745 -330.39745 0.87347154 0.30178277 2.04165 0.27698186 -330.39745 0 1595500 -330.39745 -330.39745 0.098769143 0.14519131 0.092281864 0.058834255 -330.39745 0 1595600 -330.39745 -330.39745 0.1081508 0.099365625 0.17140107 0.053685697 -330.39745 0 1595700 -330.39745 -330.39745 0.020768194 -0.010833303 0.022230817 0.050907068 -330.39745 0 1595800 -330.39745 -330.39745 0.0038731995 0.0054423622 -0.0029646426 0.0091418789 -330.39745 0 1595900 -330.39745 -330.39745 6.5338679e-07 6.5972359e-06 3.267431e-06 -7.9045065e-06 -330.39745 0 1595980 -330.39745 -330.39745 4.6133968e-08 4.5082104e-08 3.3233985e-08 6.0085815e-08 -330.39745 0 Loop time of 0.730345 on 1 procs for 901 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396961951 -330.397452625 -330.397452625 Force two-norm initial, final = 0.337765 2.53282e-10 Force max component initial, final = 0.208646 7.43994e-11 Final line search alpha, max atom move = 1 7.43994e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61224 | 0.61224 | 0.61224 | 0.0 | 83.83 Neigh | 0.021635 | 0.021635 | 0.021635 | 0.0 | 2.96 Comm | 0.019303 | 0.019303 | 0.019303 | 0.0 | 2.64 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.11 Other | | 0.07621 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1595980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595980 -330.35292 -330.35292 301.65017 224.80514 -65.401278 745.54664 -330.35292 0 1596000 -330.35682 -330.35682 0.58518943 -55.071584 44.963434 11.863719 -330.35682 0 1596100 -330.35716 -330.35716 -28.014678 -4.470091 -25.896853 -53.67709 -330.35716 0 1596200 -330.35719 -330.35719 -2.0460041 -3.3695864 -0.8697256 -1.8987001 -330.35719 0 1596300 -330.35719 -330.35719 -0.44077837 -0.86315454 0.017012271 -0.47619283 -330.35719 0 1596400 -330.35719 -330.35719 0.14559104 0.035280316 0.21198325 0.18950955 -330.35719 0 1596500 -330.35719 -330.35719 0.077271107 0.20788254 0.003684508 0.020246269 -330.35719 0 1596600 -330.35719 -330.35719 0.01070979 0.021844896 -0.008407308 0.018691782 -330.35719 0 1596700 -330.35719 -330.35719 -0.02506024 -0.03738007 -0.013528137 -0.024272512 -330.35719 0 1596800 -330.35719 -330.35719 -2.5564804e-05 1.2217885e-05 1.6220462e-05 -0.00010513276 -330.35719 0 1596900 -330.35719 -330.35719 4.4516955e-05 2.4480634e-05 4.398851e-05 6.508172e-05 -330.35719 0 1597000 -330.35719 -330.35719 -4.1057295e-07 -4.7024463e-07 -4.0463445e-07 -3.5683978e-07 -330.35719 0 1597100 -330.35719 -330.35719 -1.2734434e-08 -7.7690842e-08 -7.0173815e-08 1.0966136e-07 -330.35719 0 1597140 -330.35719 -330.35719 1.8869184e-09 2.2191977e-09 6.7584398e-09 -3.3168823e-09 -330.35719 0 Loop time of 0.921169 on 1 procs for 1160 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 = -330.352915075 -330.357188099 -330.357188099 Force two-norm initial, final = 1.00307 1.11048e-11 Force max component initial, final = 0.923242 8.37263e-12 Final line search alpha, max atom move = 1 8.37263e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77693 | 0.77693 | 0.77693 | 0.0 | 84.34 Neigh | 0.030629 | 0.030629 | 0.030629 | 0.0 | 3.33 Comm | 0.027558 | 0.027558 | 0.027558 | 0.0 | 2.99 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.12 Other | | 0.08472 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597140 -330.28629 -330.28629 421.57275 198.33722 -17.852463 1084.2335 -330.28629 0 1597200 -330.2944 -330.2944 -20.993362 -15.351261 18.939129 -66.567953 -330.2944 0 1597300 -330.29452 -330.29452 -0.26914432 0.74329295 1.9797666 -3.5304925 -330.29452 0 1597400 -330.29453 -330.29453 -0.082653702 -0.80450964 0.35264574 0.2039028 -330.29453 0 1597500 -330.29453 -330.29453 -0.86715952 -0.61941176 -0.88058038 -1.1014864 -330.29453 0 1597600 -330.29453 -330.29453 0.011711448 0.0067358291 0.020084704 0.0083138107 -330.29453 0 1597700 -330.29453 -330.29453 0.00048469543 0.00096255424 -0.00015117076 0.00064270281 -330.29453 0 1597800 -330.29453 -330.29453 0.00013854655 0.00018357707 4.546755e-05 0.00018659502 -330.29453 0 1597900 -330.29453 -330.29453 -5.996696e-08 7.2897452e-07 9.6311875e-07 -1.8719941e-06 -330.29453 0 1597992 -330.29453 -330.29453 2.2797444e-09 -8.1391552e-10 5.0006134e-09 2.6525351e-09 -330.29453 0 Loop time of 0.657673 on 1 procs for 852 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 = -330.286290158 -330.294525255 -330.294525255 Force two-norm initial, final = 1.41784 8.51994e-12 Force max component initial, final = 1.34295 6.19636e-12 Final line search alpha, max atom move = 1 6.19636e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54752 | 0.54752 | 0.54752 | 0.0 | 83.25 Neigh | 0.030557 | 0.030557 | 0.030557 | 0.0 | 4.65 Comm | 0.020306 | 0.020306 | 0.020306 | 0.0 | 3.09 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.12 Other | | 0.05836 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1597992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597992 -330.20669 -330.20669 464.23821 129.56959 16.017844 1247.1272 -330.20669 0 1598000 -330.21545 -330.21545 -31.55815 -449.56238 425.63595 -70.748017 -330.21545 0 1598100 -330.21708 -330.21708 -7.524433 -8.5686999 -3.1043266 -10.900273 -330.21708 0 1598200 -330.2171 -330.2171 -0.4895987 0.10641486 -0.43435366 -1.1408573 -330.2171 0 1598300 -330.2171 -330.2171 -0.29657536 -1.1430555 0.57591751 -0.32258809 -330.2171 0 1598400 -330.2171 -330.2171 -0.012790097 -0.011027161 0.022782016 -0.050125147 -330.2171 0 1598500 -330.2171 -330.2171 -0.002885513 -0.0032289978 -2.9794564e-05 -0.0053977467 -330.2171 0 1598600 -330.2171 -330.2171 -1.4868831e-05 7.7218873e-05 -4.5689737e-05 -7.6135628e-05 -330.2171 0 1598700 -330.2171 -330.2171 -1.4298168e-07 5.9588146e-07 -8.4646707e-07 -1.7835943e-07 -330.2171 0 1598707 -330.2171 -330.2171 1.700267e-07 1.1756141e-07 1.0708854e-07 2.8543014e-07 -330.2171 0 Loop time of 0.565171 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206688569 -330.217097883 -330.217097883 Force two-norm initial, final = 1.61418 5.50543e-10 Force max component initial, final = 1.54516 3.53553e-10 Final line search alpha, max atom move = 1 3.53553e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46399 | 0.46399 | 0.46399 | 0.0 | 82.10 Neigh | 0.032429 | 0.032429 | 0.032429 | 0.0 | 5.74 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 3.09 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.11 Other | | 0.05049 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598707 -330.12137 -330.12137 466.34206 57.450635 37.08858 1304.487 -330.12137 0 1598800 -330.13229 -330.13229 -9.8078997 0.63831014 -7.4067136 -22.655296 -330.13229 0 1598900 -330.13236 -330.13236 0.10517382 0.27341978 -0.57899169 0.62109337 -330.13236 0 1599000 -330.13236 -330.13236 0.19740303 0.095458505 -0.062564898 0.55931548 -330.13236 0 1599100 -330.13236 -330.13236 0.10336068 0.089415219 0.14925881 0.07140802 -330.13236 0 1599200 -330.13236 -330.13236 -0.02748447 -0.087129421 -0.0050369882 0.0097129997 -330.13236 0 1599300 -330.13236 -330.13236 0.059080937 0.052376109 0.079082893 0.045783809 -330.13236 0 1599400 -330.13236 -330.13236 -0.028770447 -0.018986447 -0.022772765 -0.044552127 -330.13236 0 1599500 -330.13236 -330.13236 -0.01258287 -0.016693538 -0.0073629762 -0.013692096 -330.13236 0 1599600 -330.13236 -330.13236 -0.0013736352 -0.00042889045 -0.0025553701 -0.0011366451 -330.13236 0 1599700 -330.13236 -330.13236 -0.00023990118 0.00028348406 5.8474e-05 -0.0010616616 -330.13236 0 1599800 -330.13236 -330.13236 3.8913429e-06 -1.7739355e-05 -1.4395116e-05 4.38085e-05 -330.13236 0 1599900 -330.13236 -330.13236 -5.999536e-09 8.3836804e-08 -2.5378822e-08 -7.645659e-08 -330.13236 0 1599982 -330.13236 -330.13236 -3.6758277e-09 -2.90518e-09 -3.3645388e-09 -4.7577644e-09 -330.13236 0 Loop time of 1.1049 on 1 procs for 1275 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 = -330.121366899 -330.132363047 -330.132363047 Force two-norm initial, final = 1.68132 1.04683e-11 Force max component initial, final = 1.61675 5.89521e-12 Final line search alpha, max atom move = 1 5.89521e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94399 | 0.94399 | 0.94399 | 0.0 | 85.44 Neigh | 0.039512 | 0.039512 | 0.039512 | 0.0 | 3.58 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 2.68 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.10 Other | | 0.0904 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599982 -330.0361 -330.0361 443.16178 -2.3847541 43.39135 1288.4787 -330.0361 0 1600000 -330.04552 -330.04552 -138.7135 -79.370023 -212.61537 -124.15511 -330.04552 0 1600100 -330.04653 -330.04653 -31.060666 -19.375979 -11.905982 -61.900038 -330.04653 0 1600200 -330.04655 -330.04655 -0.25442666 -0.22781152 -0.69322561 0.15775714 -330.04655 0 1600300 -330.04655 -330.04655 -0.25630187 0.14628296 -0.24360595 -0.67158262 -330.04655 0 1600400 -330.04655 -330.04655 -0.14258772 -0.3808864 -0.0015498821 -0.04532689 -330.04655 0 1600500 -330.04655 -330.04655 -0.016388669 -0.02821033 0.0055879552 -0.026543632 -330.04655 0 1600600 -330.04655 -330.04655 -1.3497581e-05 -8.1016361e-05 -1.1767648e-05 5.2291265e-05 -330.04655 0 1600700 -330.04655 -330.04655 -3.3929986e-05 -9.4433064e-05 -9.0719863e-05 8.3362969e-05 -330.04655 0 1600782 -330.04655 -330.04655 -3.4987357e-08 -5.3338239e-08 -3.7765878e-08 -1.3857955e-08 -330.04655 0 Loop time of 0.636254 on 1 procs for 800 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 = -330.036097586 -330.046550806 -330.046550806 Force two-norm initial, final = 1.65856 1.39271e-10 Force max component initial, final = 1.59744 6.61664e-11 Final line search alpha, max atom move = 1 6.61664e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51531 | 0.51531 | 0.51531 | 0.0 | 80.99 Neigh | 0.042998 | 0.042998 | 0.042998 | 0.0 | 6.76 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 3.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.11 Other | | 0.05733 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 111 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600782 -329.95533 -329.95533 422.03349 -24.952914 54.194502 1236.8589 -329.95533 0 1600800 -329.96378 -329.96378 -86.978381 -101.63173 -62.235499 -97.067917 -329.96378 0 1600900 -329.96463 -329.96463 17.48715 37.659508 16.483986 -1.682045 -329.96463 0 1601000 -329.96465 -329.96465 -0.33238685 -0.8123505 -0.076422193 -0.10838786 -329.96465 0 1601100 -329.96465 -329.96465 -0.547038 -0.54734896 -0.31614604 -0.777619 -329.96465 0 1601200 -329.96465 -329.96465 -0.18249718 0.16079567 -0.50378156 -0.20450564 -329.96465 0 1601300 -329.96465 -329.96465 -0.033909528 -0.10110728 0.034254729 -0.03487603 -329.96465 0 1601400 -329.96465 -329.96465 -0.0096063262 -0.0058460761 -0.020567613 -0.0024052897 -329.96465 0 1601500 -329.96465 -329.96465 -1.9529216e-05 -0.00065721598 -0.00064292126 0.0012415496 -329.96465 0 1601600 -329.96465 -329.96465 -1.3732827e-09 3.4006525e-08 2.0287425e-08 -5.8413797e-08 -329.96465 0 1601627 -329.96465 -329.96465 2.9134253e-08 1.1266567e-08 8.7890229e-08 -1.1754037e-08 -329.96465 0 Loop time of 0.674698 on 1 procs for 845 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.955334258 -329.964654988 -329.964654988 Force two-norm initial, final = 1.59131 1.53651e-10 Force max component initial, final = 1.53394 1.09032e-10 Final line search alpha, max atom move = 1 1.09032e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54614 | 0.54614 | 0.54614 | 0.0 | 80.95 Neigh | 0.046633 | 0.046633 | 0.046633 | 0.0 | 6.91 Comm | 0.021282 | 0.021282 | 0.021282 | 0.0 | 3.15 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.11 Other | | 0.05971 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601627 -329.8827 -329.8827 385.3338 -35.372947 53.815247 1137.5591 -329.8827 0 1601700 -329.89031 -329.89031 -2.2749414 -1.4175122 -1.1047001 -4.302612 -329.89031 0 1601800 -329.89037 -329.89037 -5.6283783 -5.2126606 -3.1467974 -8.525677 -329.89037 0 1601900 -329.89038 -329.89038 -0.67614737 -1.0445154 -1.0288607 0.044934015 -329.89038 0 1602000 -329.89038 -329.89038 -1.2654573 -1.7671522 -0.68045121 -1.3487686 -329.89038 0 1602100 -329.89038 -329.89038 -0.66438653 -0.5990553 -1.1005272 -0.29357711 -329.89038 0 1602200 -329.89038 -329.89038 -0.054200928 -0.12464452 0.013172492 -0.051130754 -329.89038 0 1602300 -329.89038 -329.89038 -0.10400282 -0.40613746 0.065114857 0.029014137 -329.89038 0 1602400 -329.89038 -329.89038 0.0029504755 0.0042007252 0.0021639302 0.002486771 -329.89038 0 1602463 -329.89038 -329.89038 0.00011411687 7.2198329e-05 0.00013865324 0.00013149904 -329.89038 0 Loop time of 0.650139 on 1 procs for 836 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 = -329.882702628 -329.890381985 -329.890381985 Force two-norm initial, final = 1.46309 2.5422e-07 Force max component initial, final = 1.41126 1.72061e-07 Final line search alpha, max atom move = 1 1.72061e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53742 | 0.53742 | 0.53742 | 0.0 | 82.66 Neigh | 0.033325 | 0.033325 | 0.033325 | 0.0 | 5.13 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 3.08 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.05844 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602463 -329.8199 -329.8199 334.3675 -46.247999 45.574309 1003.7762 -329.8199 0 1602500 -329.82555 -329.82555 -5.106891 1.1630952 -12.552787 -3.9309816 -329.82555 0 1602600 -329.82576 -329.82576 2.0205939 7.1331349 4.3319625 -5.4033158 -329.82576 0 1602700 -329.82577 -329.82577 -0.55997886 -1.3341496 -0.84139126 0.49560424 -329.82577 0 1602800 -329.82577 -329.82577 -0.96450879 0.47587429 -1.0487139 -2.3206868 -329.82577 0 1602900 -329.82577 -329.82577 -0.043352187 -0.12903171 0.10225447 -0.10327932 -329.82577 0 1603000 -329.82577 -329.82577 0.0018907483 -0.028089214 -0.0024350705 0.036196529 -329.82577 0 1603100 -329.82577 -329.82577 -0.00056548939 -0.003572736 -0.00093235015 0.002808618 -329.82577 0 1603200 -329.82577 -329.82577 -1.1064236e-06 -7.6141447e-07 -1.3917241e-06 -1.1661323e-06 -329.82577 0 1603231 -329.82577 -329.82577 4.1883778e-07 4.5656464e-07 4.8164134e-07 3.1830737e-07 -329.82577 0 Loop time of 0.599022 on 1 procs for 768 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 = -329.819896124 -329.825768129 -329.825768129 Force two-norm initial, final = 1.29084 1.70345e-09 Force max component initial, final = 1.24567 5.97861e-10 Final line search alpha, max atom move = 1 5.97861e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50132 | 0.50132 | 0.50132 | 0.0 | 83.69 Neigh | 0.023683 | 0.023683 | 0.023683 | 0.0 | 3.95 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 2.99 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.11 Other | | 0.05527 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 65 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 : 1603231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603231 -329.76725 -329.76725 271.1224 -61.339482 30.488014 844.21867 -329.76725 0 1603300 -329.77125 -329.77125 45.094569 48.484675 25.675972 61.123062 -329.77125 0 1603400 -329.77134 -329.77134 -0.28718534 -0.4085553 -0.30521865 -0.14778208 -329.77134 0 1603500 -329.77134 -329.77134 -0.14389307 -0.15107114 -0.30813612 0.027528046 -329.77134 0 1603600 -329.77134 -329.77134 -0.5889745 -0.42775766 -0.53532259 -0.80384323 -329.77134 0 1603700 -329.77134 -329.77134 0.070215256 0.034101029 0.0050279772 0.17151676 -329.77134 0 1603800 -329.77134 -329.77134 0.011233136 0.0094326125 0.0091477213 0.015119074 -329.77134 0 1603900 -329.77134 -329.77134 3.8678327e-05 -7.5697699e-05 -0.0005105168 0.00070224948 -329.77134 0 1603950 -329.77134 -329.77134 -1.7956199e-05 0.00020157152 0.00021577613 -0.00047121626 -329.77134 0 Loop time of 0.55385 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.767253001 -329.771343767 -329.771343767 Force two-norm initial, final = 1.08652 7.06514e-07 Force max component initial, final = 1.04796 5.84872e-07 Final line search alpha, max atom move = 1 5.84872e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45897 | 0.45897 | 0.45897 | 0.0 | 82.87 Neigh | 0.027315 | 0.027315 | 0.027315 | 0.0 | 4.93 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 3.04 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.11 Other | | 0.04996 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1603950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603950 -329.72437 -329.72437 211.59281 -61.300684 19.893316 676.1858 -329.72437 0 1604000 -329.72691 -329.72691 -6.2692014 -7.7869521 -7.2017791 -3.818873 -329.72691 0 1604100 -329.72698 -329.72698 -2.065845 -3.7249009 -4.5521168 2.0794828 -329.72698 0 1604200 -329.72698 -329.72698 -0.56586251 -0.25154716 -1.2045575 -0.24148288 -329.72698 0 1604300 -329.72698 -329.72698 -0.26147834 -0.23747737 0.074367036 -0.62132469 -329.72698 0 1604400 -329.72698 -329.72698 -0.26301051 -0.15167361 -0.41926634 -0.21809157 -329.72698 0 1604500 -329.72698 -329.72698 0.11860787 0.11337488 0.11995429 0.12249444 -329.72698 0 1604600 -329.72698 -329.72698 -0.0055660414 -0.045937125 0.032266749 -0.0030277477 -329.72698 0 1604700 -329.72698 -329.72698 0.00018321501 0.0018442127 -0.0004063507 -0.000888217 -329.72698 0 1604755 -329.72698 -329.72698 0.0042742924 0.0048014622 0.0028067355 0.0052146795 -329.72698 0 Loop time of 0.674731 on 1 procs for 805 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 = -329.72437355 -329.726976725 -329.726976725 Force two-norm initial, final = 0.871021 9.67342e-06 Force max component initial, final = 0.839564 6.47402e-06 Final line search alpha, max atom move = 1 6.47402e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55033 | 0.55033 | 0.55033 | 0.0 | 81.56 Neigh | 0.03888 | 0.03888 | 0.03888 | 0.0 | 5.76 Comm | 0.028907 | 0.028907 | 0.028907 | 0.0 | 4.28 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.05574 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1604755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604755 -329.69121 -329.69121 159.33301 -41.369173 11.363124 508.00507 -329.69121 0 1604800 -329.69264 -329.69264 -2.6121374 -3.0781939 -3.3385208 -1.4196974 -329.69264 0 1604900 -329.69269 -329.69269 0.41168875 1.4854049 0.5835326 -0.83387127 -329.69269 0 1605000 -329.69269 -329.69269 0.6999576 1.6971285 0.32455153 0.0781928 -329.69269 0 1605100 -329.69269 -329.69269 0.21035565 0.047074033 0.34827646 0.23571646 -329.69269 0 1605200 -329.69269 -329.69269 0.023703137 0.22659864 -0.19380599 0.038316761 -329.69269 0 1605300 -329.69269 -329.69269 -0.019952633 0.055648058 0.053840737 -0.16934669 -329.69269 0 1605400 -329.69269 -329.69269 -0.019043981 -0.01217813 -0.057349158 0.012395344 -329.69269 0 1605500 -329.69269 -329.69269 0.0063124453 0.0060873144 0.0065779505 0.006272071 -329.69269 0 1605600 -329.69269 -329.69269 -4.857729e-05 -4.7831861e-05 -4.6326866e-05 -5.1573143e-05 -329.69269 0 1605700 -329.69269 -329.69269 3.2666756e-09 -1.5398403e-08 2.8632585e-07 -2.6112742e-07 -329.69269 0 1605800 -329.69269 -329.69269 -3.9621405e-10 1.206432e-09 -2.1416819e-09 -2.5339224e-10 -329.69269 0 1605805 -329.69269 -329.69269 7.4321741e-10 1.8903652e-09 1.5888117e-10 1.8040584e-10 -329.69269 0 Loop time of 0.868959 on 1 procs for 1050 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 = -329.691205592 -329.69269489 -329.69269489 Force two-norm initial, final = 0.653804 4.26438e-12 Force max component initial, final = 0.630859 2.348e-12 Final line search alpha, max atom move = 1 2.348e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73818 | 0.73818 | 0.73818 | 0.0 | 84.95 Neigh | 0.012287 | 0.012287 | 0.012287 | 0.0 | 1.41 Comm | 0.023481 | 0.023481 | 0.023481 | 0.0 | 2.70 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.03 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.12 Other | | 0.09376 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1605805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605805 -329.66826 -329.66826 113.31185 -8.7890795 4.8804978 343.84412 -329.66826 0 1605900 -329.66896 -329.66896 -0.83214469 1.9125721 -2.5411784 -1.8678278 -329.66896 0 1606000 -329.66897 -329.66897 0.36359658 -0.066950505 0.5829821 0.57475813 -329.66897 0 1606100 -329.66897 -329.66897 0.18708505 0.41582905 0.028768793 0.1166573 -329.66897 0 1606200 -329.66897 -329.66897 0.034979092 -0.0045094816 0.032672374 0.076774385 -329.66897 0 1606300 -329.66897 -329.66897 -0.020877945 -0.028441512 -0.025202758 -0.0089895644 -329.66897 0 1606400 -329.66897 -329.66897 0.021453148 0.026947657 0.028885888 0.0085259002 -329.66897 0 1606500 -329.66897 -329.66897 -0.00075454596 -0.00072413841 -0.0011631126 -0.00037638684 -329.66897 0 1606517 -329.66897 -329.66897 -3.6229535e-06 0.00048901627 0.0004239636 -0.00092384873 -329.66897 0 Loop time of 0.529918 on 1 procs for 712 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 = -329.668263667 -329.66896518 -329.66896518 Force two-norm initial, final = 0.441517 1.54437e-06 Force max component initial, final = 0.427057 1.1474e-06 Final line search alpha, max atom move = 1 1.1474e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4473 | 0.4473 | 0.4473 | 0.0 | 84.41 Neigh | 0.017145 | 0.017145 | 0.017145 | 0.0 | 3.24 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.12 Other | | 0.04871 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1606517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606517 -329.65628 -329.65628 63.959588 11.651754 1.7680911 178.45892 -329.65628 0 1606600 -329.65648 -329.65648 0.25326565 0.78632621 -0.13664893 0.11011969 -329.65648 0 1606700 -329.65648 -329.65648 0.41003537 -0.14438339 0.44264963 0.93183988 -329.65648 0 1606800 -329.65648 -329.65648 0.42136459 1.0660925 -0.051243844 0.24924516 -329.65648 0 1606900 -329.65648 -329.65648 -0.046303211 -0.15343151 0.046684271 -0.032162397 -329.65648 0 1607000 -329.65648 -329.65648 0.019823499 -0.028652133 -0.12604007 0.2141627 -329.65648 0 1607100 -329.65648 -329.65648 0.039249318 -0.098111237 0.047349545 0.16850965 -329.65648 0 1607200 -329.65648 -329.65648 -0.0093767995 -0.0049312671 -0.0087628942 -0.014436237 -329.65648 0 1607300 -329.65648 -329.65648 0.0026027416 0.0027290937 0.0036957044 0.0013834265 -329.65648 0 1607336 -329.65648 -329.65648 -0.0016317172 -0.00077338418 -0.0021712073 -0.0019505601 -329.65648 0 Loop time of 0.677409 on 1 procs for 819 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 = -329.656280238 -329.656482464 -329.656482464 Force two-norm initial, final = 0.229989 3.75976e-06 Force max component initial, final = 0.221671 2.69714e-06 Final line search alpha, max atom move = 1 2.69714e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58192 | 0.58192 | 0.58192 | 0.0 | 85.90 Neigh | 0.0088871 | 0.0088871 | 0.0088871 | 0.0 | 1.31 Comm | 0.017191 | 0.017191 | 0.017191 | 0.0 | 2.54 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.11 Other | | 0.06854 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1607336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607336 -329.65569 -329.65569 3.0683521 2.0202902 -0.6162574 7.8010237 -329.65569 0 1607400 -329.6557 -329.6557 0.10642291 0.38918246 -0.30463598 0.23472226 -329.6557 0 1607500 -329.6557 -329.6557 0.49833176 0.50357314 1.1177082 -0.12628604 -329.6557 0 1607600 -329.6557 -329.6557 0.0087017146 0.016942025 0.010533509 -0.0013703903 -329.6557 0 1607700 -329.6557 -329.6557 0.0013340299 0.0016418596 0.0012409362 0.001119294 -329.6557 0 1607741 -329.6557 -329.6557 5.1313683e-05 -2.541293e-05 0.00012237134 5.698264e-05 -329.6557 0 Loop time of 0.293656 on 1 procs for 405 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 = -329.655685477 -329.655699572 -329.655699572 Force two-norm initial, final = 0.0186134 3.50879e-07 Force max component initial, final = 0.00969053 1.52012e-07 Final line search alpha, max atom move = 1 1.52012e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25359 | 0.25359 | 0.25359 | 0.0 | 86.35 Neigh | 0.0040028 | 0.0040028 | 0.0040028 | 0.0 | 1.36 Comm | 0.0084276 | 0.0084276 | 0.0084276 | 0.0 | 2.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.14 Other | | 0.02715 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1607741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607741 -329.66646 -329.66646 -58.618329 -10.933622 -2.7701532 -162.15121 -329.66646 0 1607800 -329.66663 -329.66663 -1.7407342 -2.7004885 -0.64901306 -1.8727011 -329.66663 0 1607900 -329.66663 -329.66663 -0.88634254 0.055247053 -0.43720874 -2.2770659 -329.66663 0 1608000 -329.66663 -329.66663 -0.34747298 -0.51643124 -0.61955812 0.093570409 -329.66663 0 1608100 -329.66663 -329.66663 0.16885606 0.11338085 0.18502453 0.20816279 -329.66663 0 1608200 -329.66663 -329.66663 -0.0076791878 0.014998164 0.032433279 -0.070469006 -329.66663 0 1608300 -329.66663 -329.66663 0.00020682072 0.00023321789 0.00030097574 8.626854e-05 -329.66663 0 1608336 -329.66663 -329.66663 2.4103011e-05 0.00010313052 -0.00045430379 0.0004234823 -329.66663 0 Loop time of 0.445397 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.666463686 -329.666629828 -329.666629828 Force two-norm initial, final = 0.209024 7.95774e-07 Force max component initial, final = 0.201427 5.64306e-07 Final line search alpha, max atom move = 1 5.64306e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37921 | 0.37921 | 0.37921 | 0.0 | 85.14 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 2.43 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.97 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.12 Other | | 0.0415 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1608336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608336 -329.68823 -329.68823 -104.96208 4.1036577 -4.6478753 -314.34201 -329.68823 0 1608400 -329.68883 -329.68883 6.0922964 -2.8218545 5.5795211 15.519223 -329.68883 0 1608500 -329.68884 -329.68884 0.50776776 0.10611118 0.5420726 0.87511948 -329.68884 0 1608600 -329.68884 -329.68884 -0.18585159 0.068393385 -0.49593366 -0.13001449 -329.68884 0 1608700 -329.68884 -329.68884 0.13490445 0.091325584 0.19423153 0.11915625 -329.68884 0 1608800 -329.68884 -329.68884 -0.010439665 0.018673238 0.03255257 -0.082544803 -329.68884 0 1608900 -329.68884 -329.68884 0.00026077153 -0.0006016489 -0.00085466462 0.0022386281 -329.68884 0 1609000 -329.68884 -329.68884 9.095153e-06 9.9050843e-06 -7.396539e-05 9.1345765e-05 -329.68884 0 1609100 -329.68884 -329.68884 1.6095149e-06 4.2123536e-08 -6.7744859e-07 5.4638698e-06 -329.68884 0 1609174 -329.68884 -329.68884 -8.2320359e-09 2.9682962e-10 -4.9226141e-09 -2.0070323e-08 -329.68884 0 Loop time of 0.630855 on 1 procs for 838 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 = -329.688227911 -329.688843814 -329.688843814 Force two-norm initial, final = 0.403672 3.31281e-11 Force max component initial, final = 0.390459 2.49309e-11 Final line search alpha, max atom move = 1 2.49309e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53067 | 0.53067 | 0.53067 | 0.0 | 84.12 Neigh | 0.020972 | 0.020972 | 0.020972 | 0.0 | 3.32 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 3.13 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.05844 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609174 -329.72034 -329.72034 -141.64682 36.138629 -6.9975966 -454.08149 -329.72034 0 1609200 -329.72159 -329.72159 -0.46331172 -0.092272923 -8.8322347 7.5345725 -329.72159 0 1609300 -329.72165 -329.72165 0.8825014 0.7613538 0.93002855 0.95612184 -329.72165 0 1609400 -329.72165 -329.72165 0.57588643 0.59633539 0.94987631 0.18144758 -329.72165 0 1609500 -329.72165 -329.72165 0.13389393 0.2086769 0.10938764 0.083617241 -329.72165 0 1609600 -329.72165 -329.72165 -0.025639341 0.098080319 -0.04702205 -0.12797629 -329.72165 0 1609621 -329.72165 -329.72165 0.0094940089 0.0086240186 0.010053101 0.0098049069 -329.72165 0 Loop time of 0.351726 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.720337309 -329.721653649 -329.721653649 Force two-norm initial, final = 0.58467 2.31562e-05 Force max component initial, final = 0.563981 1.24846e-05 Final line search alpha, max atom move = 1 1.24846e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2862 | 0.2862 | 0.2862 | 0.0 | 81.37 Neigh | 0.022244 | 0.022244 | 0.022244 | 0.0 | 6.32 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 3.19 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.11 Other | | 0.0316 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1609621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609621 -329.76234 -329.76234 -184.70144 54.390254 -13.828881 -594.66569 -329.76234 0 1609700 -329.76459 -329.76459 2.623573 1.9723843 -0.31757367 6.2159085 -329.76459 0 1609800 -329.76463 -329.76463 -0.21600771 -0.43416466 0.48206027 -0.69591874 -329.76463 0 1609900 -329.76463 -329.76463 0.39007254 0.2234416 0.06875313 0.87802288 -329.76463 0 1610000 -329.76463 -329.76463 0.46051568 1.3592711 -0.24928211 0.27155805 -329.76463 0 1610100 -329.76463 -329.76463 0.10841274 0.0036613574 0.20890218 0.1126747 -329.76463 0 1610200 -329.76463 -329.76463 0.043594225 0.10385343 -0.016568596 0.043497844 -329.76463 0 1610300 -329.76463 -329.76463 0.0067274237 -0.0021267943 0.014680961 0.0076281041 -329.76463 0 1610400 -329.76463 -329.76463 0.0002323337 0.0009513527 -0.0010653466 0.00081099501 -329.76463 0 1610500 -329.76463 -329.76463 1.1072316e-07 3.018451e-07 -5.6583077e-09 3.5982692e-08 -329.76463 0 1610600 -329.76463 -329.76463 -2.4553374e-08 -1.9939506e-07 1.6850701e-07 -4.2772079e-08 -329.76463 0 1610681 -329.76463 -329.76463 3.8086864e-10 8.0650705e-11 1.4756116e-09 -4.1365637e-10 -329.76463 0 Loop time of 0.885086 on 1 procs for 1060 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 = -329.762337635 -329.7646336 -329.7646336 Force two-norm initial, final = 0.766176 2.27877e-12 Force max component initial, final = 0.738494 1.83221e-12 Final line search alpha, max atom move = 1 1.83221e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74464 | 0.74464 | 0.74464 | 0.0 | 84.13 Neigh | 0.030003 | 0.030003 | 0.030003 | 0.0 | 3.39 Comm | 0.023946 | 0.023946 | 0.023946 | 0.0 | 2.71 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.11 Other | | 0.08534 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610681 -329.81434 -329.81434 -238.13169 48.946268 -25.311925 -738.02942 -329.81434 0 1610700 -329.8177 -329.8177 -11.597347 2.5757729 -38.431692 1.0638773 -329.8177 0 1610800 -329.81795 -329.81795 -0.40729049 -0.78556003 -0.14446521 -0.29184624 -329.81795 0 1610900 -329.81795 -329.81795 0.25367324 0.40976052 0.31673586 0.034523334 -329.81795 0 1611000 -329.81795 -329.81795 -0.0011666656 -0.0066293853 -0.0099901304 0.013119519 -329.81795 0 1611030 -329.81795 -329.81795 -0.0069589007 -0.001648676 -0.0015308145 -0.017697212 -329.81795 0 Loop time of 0.272379 on 1 procs for 349 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 = -329.814337351 -329.817949477 -329.817949477 Force two-norm initial, final = 0.948967 3.46751e-05 Force max component initial, final = 0.916378 2.19762e-05 Final line search alpha, max atom move = 1 2.19762e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21669 | 0.21669 | 0.21669 | 0.0 | 79.56 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 8.53 Comm | 0.0086179 | 0.0086179 | 0.0086179 | 0.0 | 3.16 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.11 Other | | 0.02348 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611030 -329.87692 -329.87692 -292.74183 32.291353 -36.710344 -873.80651 -329.87692 0 1611100 -329.88208 -329.88208 -19.772919 -52.769502 3.3541866 -9.903442 -329.88208 0 1611200 -329.88215 -329.88215 -0.76213271 0.33830146 -2.0156324 -0.60906719 -329.88215 0 1611300 -329.88215 -329.88215 -0.6800332 0.66052749 -1.4303654 -1.2702617 -329.88215 0 1611400 -329.88215 -329.88215 -1.2349849 -2.3741259 -0.6517171 -0.67911179 -329.88215 0 1611500 -329.88215 -329.88215 -0.046984675 -0.072708387 -0.039985065 -0.028260572 -329.88215 0 1611555 -329.88215 -329.88215 0.010533645 0.0058307368 0.013881381 0.011888817 -329.88215 0 Loop time of 0.402581 on 1 procs for 525 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 = -329.87692096 -329.88215296 -329.88215296 Force two-norm initial, final = 1.12212 2.39829e-05 Force max component initial, final = 1.08473 1.72274e-05 Final line search alpha, max atom move = 1 1.72274e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32534 | 0.32534 | 0.32534 | 0.0 | 80.81 Neigh | 0.028202 | 0.028202 | 0.028202 | 0.0 | 7.01 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 3.19 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.03562 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611555 -329.95037 -329.95037 -337.23466 19.742517 -44.91685 -986.52964 -329.95037 0 1611600 -329.95695 -329.95695 57.555971 88.125121 39.934719 44.608074 -329.95695 0 1611700 -329.95725 -329.95725 3.1485062 -8.3621406 17.767016 0.040643469 -329.95725 0 1611800 -329.95725 -329.95725 0.36221503 0.74955665 -1.1169806 1.454069 -329.95725 0 1611900 -329.95725 -329.95725 -0.013350421 -0.072501301 0.047984569 -0.015534532 -329.95725 0 1612000 -329.95725 -329.95725 0.0014050721 0.0026649676 -0.0019937029 0.0035439515 -329.95725 0 1612100 -329.95725 -329.95725 0.0022192855 0.0010233599 0.0038935643 0.0017409322 -329.95725 0 1612200 -329.95725 -329.95725 2.3825864e-06 1.2136144e-05 4.1655358e-07 -5.4049387e-06 -329.95725 0 1612261 -329.95725 -329.95725 -6.4197028e-06 -6.323969e-06 -6.3580151e-06 -6.5771243e-06 -329.95725 0 Loop time of 0.56779 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 = energy tolerance Energy initial, next-to-last, final = -329.950372092 -329.957254416 -329.957254416 Force two-norm initial, final = 1.2669 1.40917e-08 Force max component initial, final = 1.22431 8.16368e-09 Final line search alpha, max atom move = 1 8.16368e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45384 | 0.45384 | 0.45384 | 0.0 | 79.93 Neigh | 0.04377 | 0.04377 | 0.04377 | 0.0 | 7.71 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 3.29 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.11 Other | | 0.05077 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612261 -330.03323 -330.03323 -363.7374 15.169689 -47.961153 -1058.4207 -330.03323 0 1612300 -330.04111 -330.04111 17.282085 -8.3418911 20.199369 39.988778 -330.04111 0 1612400 -330.04143 -330.04143 10.848547 -18.014167 25.773132 24.786675 -330.04143 0 1612500 -330.04148 -330.04148 2.9447487 6.7926852 -5.9884139 8.0299747 -330.04148 0 1612600 -330.04149 -330.04149 0.57644385 0.44118722 0.380741 0.90740334 -330.04149 0 1612700 -330.04149 -330.04149 0.30411771 0.48751287 0.63721251 -0.21237225 -330.04149 0 1612800 -330.04149 -330.04149 0.23738824 0.55022636 0.12295498 0.038983387 -330.04149 0 1612900 -330.04149 -330.04149 0.10159429 0.14450093 -0.0235467 0.18382865 -330.04149 0 1613000 -330.04149 -330.04149 -0.041531733 -0.041108381 -0.034214983 -0.049271834 -330.04149 0 1613100 -330.04149 -330.04149 -0.0093735515 -0.030935028 0.048890151 -0.046075778 -330.04149 0 1613200 -330.04149 -330.04149 -0.00079605254 -0.0061010783 -0.0014304028 0.0051433235 -330.04149 0 1613300 -330.04149 -330.04149 -0.0004476601 -0.00011457796 -0.0017605839 0.00053218156 -330.04149 0 1613338 -330.04149 -330.04149 -1.3123745e-05 -1.5029129e-05 -1.308375e-05 -1.1258357e-05 -330.04149 0 Loop time of 0.848855 on 1 procs for 1077 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 = -330.03323484 -330.04149126 -330.04149126 Force two-norm initial, final = 1.36034 2.04485e-07 Force max component initial, final = 1.31312 5.85196e-08 Final line search alpha, max atom move = 1 5.85196e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67696 | 0.67696 | 0.67696 | 0.0 | 79.75 Neigh | 0.069767 | 0.069767 | 0.069767 | 0.0 | 8.22 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 3.21 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.07371 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613338 -330.1219 -330.1219 -371.41536 7.7073417 -41.386064 -1080.5673 -330.1219 0 1613400 -330.1308 -330.1308 -4.026825 -57.604247 9.4165627 36.10721 -330.1308 0 1613500 -330.13097 -330.13097 0.085973152 -0.213008 0.34936462 0.12156283 -330.13097 0 1613600 -330.13098 -330.13098 -0.71219411 0.16790747 -1.8573477 -0.44714207 -330.13098 0 1613700 -330.13098 -330.13098 0.004981669 0.011870439 -0.0068290919 0.0099036595 -330.13098 0 1613800 -330.13098 -330.13098 0.001117942 0.0011434439 0.00097991318 0.001230469 -330.13098 0 1613900 -330.13098 -330.13098 -9.218395e-08 -7.4595783e-08 3.4736253e-09 -2.0542969e-07 -330.13098 0 1614000 -330.13098 -330.13098 -3.0795807e-09 2.8803652e-08 -2.1037034e-08 -1.7005359e-08 -330.13098 0 1614014 -330.13098 -330.13098 -1.2922726e-08 -2.3150477e-08 -1.0444345e-08 -5.1733561e-09 -330.13098 0 Loop time of 0.507241 on 1 procs for 676 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 = -330.121897024 -330.130975524 -330.130975524 Force two-norm initial, final = 1.39076 3.21925e-11 Force max component initial, final = 1.34015 2.86957e-11 Final line search alpha, max atom move = 1 2.86957e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41636 | 0.41636 | 0.41636 | 0.0 | 82.08 Neigh | 0.029288 | 0.029288 | 0.029288 | 0.0 | 5.77 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 3.12 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.11 Other | | 0.04507 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1614014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614014 -330.21094 -330.21094 -370.96517 -24.853008 -35.134971 -1052.9075 -330.21094 0 1614100 -330.22014 -330.22014 25.794808 26.338162 32.62679 18.419472 -330.22014 0 1614200 -330.22024 -330.22024 3.0509012 6.3221622 -3.4434422 6.2739837 -330.22024 0 1614300 -330.22024 -330.22024 0.1705448 0.23581671 0.11640257 0.15941512 -330.22024 0 1614400 -330.22024 -330.22024 -0.091002131 -0.41247102 0.2838118 -0.14434717 -330.22024 0 1614500 -330.22024 -330.22024 -0.0091799315 -0.034324751 0.010634883 -0.0038499265 -330.22024 0 1614600 -330.22024 -330.22024 -0.0014813371 -0.0046718907 -0.00094723902 0.0011751185 -330.22024 0 1614659 -330.22024 -330.22024 0.0011707244 0.0027143177 -0.0005587493 0.0013566048 -330.22024 0 Loop time of 0.502981 on 1 procs for 645 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 = -330.210940006 -330.220242707 -330.220242707 Force two-norm initial, final = 1.35762 4.43869e-06 Force max component initial, final = 1.30543 3.36342e-06 Final line search alpha, max atom move = 1 3.36342e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40568 | 0.40568 | 0.40568 | 0.0 | 80.66 Neigh | 0.035438 | 0.035438 | 0.035438 | 0.0 | 7.05 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.15 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.04532 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614659 -330.29417 -330.29417 -351.9815 -70.632383 -19.798024 -965.5141 -330.29417 0 1614700 -330.30243 -330.30243 -47.912421 -130.88299 0.58985667 -13.444128 -330.30243 0 1614800 -330.30265 -330.30265 -0.29877093 -0.53429078 0.13477291 -0.49679492 -330.30265 0 1614900 -330.30265 -330.30265 -0.82889237 -1.2876354 -2.0860199 0.88697818 -330.30265 0 1615000 -330.30265 -330.30265 -0.11744063 -0.36413742 -0.090958028 0.10277355 -330.30265 0 1615100 -330.30265 -330.30265 0.21986266 0.45700757 0.20445197 -0.001871552 -330.30265 0 1615200 -330.30265 -330.30265 0.0016946903 0.028252826 -0.025119209 0.0019504541 -330.30265 0 1615300 -330.30265 -330.30265 8.148031e-06 5.3653884e-05 2.052469e-05 -4.9734481e-05 -330.30265 0 1615400 -330.30265 -330.30265 -1.7793258e-08 -3.0348755e-07 2.85497e-07 -3.5389221e-08 -330.30265 0 1615431 -330.30265 -330.30265 -1.295288e-08 -5.7873271e-08 -2.8266181e-08 4.7280812e-08 -330.30265 0 Loop time of 0.577051 on 1 procs for 772 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 = -330.294170472 -330.302652156 -330.302652156 Force two-norm initial, final = 1.2494 1.35574e-10 Force max component initial, final = 1.19671 7.16944e-11 Final line search alpha, max atom move = 1 7.16944e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47611 | 0.47611 | 0.47611 | 0.0 | 82.51 Neigh | 0.029304 | 0.029304 | 0.029304 | 0.0 | 5.08 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 3.15 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.12 Other | | 0.05263 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1615431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615431 -330.36406 -330.36406 -299.15162 -111.93406 8.2832926 -793.8041 -330.36406 0 1615500 -330.37043 -330.37043 17.841146 37.008973 19.874117 -3.3596528 -330.37043 0 1615600 -330.37048 -330.37048 1.5433425 0.20264581 1.0177151 3.4096666 -330.37048 0 1615700 -330.37048 -330.37048 1.2584738 2.9231272 0.54690844 0.30538565 -330.37048 0 1615800 -330.37048 -330.37048 0.69443966 -0.55530969 1.345728 1.2929007 -330.37048 0 1615900 -330.37048 -330.37048 0.040402657 -0.079252838 0.14283616 0.057624651 -330.37048 0 1616000 -330.37048 -330.37048 0.051328841 -0.050572112 0.23054701 -0.025988373 -330.37048 0 1616100 -330.37048 -330.37048 0.011136771 0.024313553 -0.019238239 0.028334999 -330.37048 0 1616200 -330.37048 -330.37048 -0.00051883934 0.0088008304 -0.0063762924 -0.003981056 -330.37048 0 1616300 -330.37048 -330.37048 -0.00010946609 -1.8170407e-05 -9.9550708e-05 -0.00021067716 -330.37048 0 1616400 -330.37048 -330.37048 -0.00015125979 -0.00012227912 -0.00018589945 -0.0001456008 -330.37048 0 1616483 -330.37048 -330.37048 5.9119486e-05 -2.1493937e-05 9.9207587e-05 9.9644808e-05 -330.37048 0 Loop time of 0.889891 on 1 procs for 1052 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364057106 -330.370477949 -330.370477949 Force two-norm initial, final = 1.03549 1.77963e-07 Force max component initial, final = 0.983591 1.23496e-07 Final line search alpha, max atom move = 1 1.23496e-07 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73792 | 0.73792 | 0.73792 | 0.0 | 82.92 Neigh | 0.029755 | 0.029755 | 0.029755 | 0.0 | 3.34 Comm | 0.025375 | 0.025375 | 0.025375 | 0.0 | 2.85 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.11 Other | | 0.09565 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616483 -330.41288 -330.41288 -195.35724 -127.35787 49.987627 -508.70147 -330.41288 0 1616500 -330.41554 -330.41554 -116.36381 5.932848 -203.0614 -151.96287 -330.41554 0 1616600 -330.41598 -330.41598 -13.373154 -20.121337 -16.644262 -3.3538625 -330.41598 0 1616700 -330.41599 -330.41599 -0.6621184 -1.4414008 -1.2352525 0.6902981 -330.41599 0 1616800 -330.41599 -330.41599 -0.39471536 -0.11588807 -0.46598564 -0.60227237 -330.41599 0 1616900 -330.41599 -330.41599 -0.13750948 -0.2134291 -0.095922526 -0.10317681 -330.41599 0 1616958 -330.41599 -330.41599 -0.0051961184 0.0082326308 -0.010019461 -0.013801525 -330.41599 0 Loop time of 0.390796 on 1 procs for 475 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 = -330.412884421 -330.415994842 -330.415994842 Force two-norm initial, final = 0.680696 3.65513e-05 Force max component initial, final = 0.630162 1.70996e-05 Final line search alpha, max atom move = 1 1.70996e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30668 | 0.30668 | 0.30668 | 0.0 | 78.48 Neigh | 0.034512 | 0.034512 | 0.034512 | 0.0 | 8.83 Comm | 0.012626 | 0.012626 | 0.012626 | 0.0 | 3.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.11 Other | | 0.03645 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616958 -330.43517 -330.43517 -48.320163 -113.54386 102.89178 -134.30841 -330.43517 0 1617000 -330.43555 -330.43555 10.252882 6.1554623 28.215403 -3.6122207 -330.43555 0 1617100 -330.43558 -330.43558 2.7765241 3.959046 0.42566136 3.9448648 -330.43558 0 1617200 -330.43558 -330.43558 0.2686598 1.1905226 0.23682004 -0.62136327 -330.43558 0 1617300 -330.43558 -330.43558 0.50868299 -0.54429995 0.83162333 1.2387256 -330.43558 0 1617400 -330.43558 -330.43558 0.45939647 0.066917997 0.34699554 0.96427586 -330.43558 0 1617500 -330.43558 -330.43558 0.17376048 0.17034837 0.33147056 0.019462506 -330.43558 0 1617600 -330.43558 -330.43558 0.1465165 0.022841619 0.11115844 0.30554945 -330.43558 0 1617700 -330.43558 -330.43558 0.0058486805 0.042674351 0.020139659 -0.045267968 -330.43558 0 1617800 -330.43558 -330.43558 -0.0015115803 -0.0042173274 -0.0018689237 0.0015515102 -330.43558 0 1617811 -330.43558 -330.43558 -0.0083471507 0.00026672585 -0.0083753415 -0.016932837 -330.43558 0 Loop time of 0.627185 on 1 procs for 853 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 = -330.435170295 -330.435580715 -330.435580715 Force two-norm initial, final = 0.261485 2.47387e-05 Force max component initial, final = 0.166345 2.09728e-05 Final line search alpha, max atom move = 1 2.09728e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52426 | 0.52426 | 0.52426 | 0.0 | 83.59 Neigh | 0.025585 | 0.025585 | 0.025585 | 0.0 | 4.08 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 3.08 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.05708 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617811 -330.42943 -330.42943 109.89756 -107.07816 169.01209 267.75875 -330.42943 0 1617900 -330.43014 -330.43014 -2.8795775 -0.46898018 -8.2619128 0.092160489 -330.43014 0 1618000 -330.43014 -330.43014 -0.082322873 -0.40069179 -0.38887378 0.54259695 -330.43014 0 1618100 -330.43014 -330.43014 -0.077338845 0.27916355 0.36243086 -0.87361095 -330.43014 0 1618200 -330.43014 -330.43014 0.74553277 1.2862731 0.015180976 0.93514426 -330.43014 0 1618300 -330.43014 -330.43014 -0.00074661531 -0.010596984 0.0073878755 0.00096926241 -330.43014 0 1618400 -330.43014 -330.43014 -2.5523463e-07 -4.7717849e-07 -4.8611242e-07 1.9758701e-07 -330.43014 0 1618500 -330.43014 -330.43014 -4.4516904e-09 -4.9404594e-09 -5.840704e-09 -2.5739077e-09 -330.43014 0 1618507 -330.43014 -330.43014 5.9005505e-08 9.5951549e-08 4.2342674e-08 3.8722291e-08 -330.43014 0 Loop time of 0.523561 on 1 procs for 696 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 = -330.429434962 -330.430140951 -330.430140951 Force two-norm initial, final = 0.426457 1.39047e-10 Force max component initial, final = 0.33161 1.18871e-10 Final line search alpha, max atom move = 1 1.18871e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 83.74 Neigh | 0.019829 | 0.019829 | 0.019829 | 0.0 | 3.79 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.13 Other | | 0.0484 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618507 -330.40118 -330.40118 200.02358 -128.91882 206.06523 522.92435 -330.40118 0 1618600 -330.40342 -330.40342 2.1440491 4.1861467 1.7297664 0.51623411 -330.40342 0 1618700 -330.40343 -330.40343 -0.022544454 -0.38402147 -0.11569313 0.43208124 -330.40343 0 1618800 -330.40343 -330.40343 0.11725736 -0.075332804 0.085489338 0.34161555 -330.40343 0 1618900 -330.40343 -330.40343 0.019263062 0.04995686 -0.039287464 0.04711979 -330.40343 0 1619000 -330.40343 -330.40343 0.046899469 0.16697283 -0.087566728 0.061292309 -330.40343 0 1619100 -330.40343 -330.40343 0.07203157 0.10222833 0.029309115 0.084557263 -330.40343 0 1619200 -330.40343 -330.40343 0.0065059921 0.0015645829 0.0049433203 0.013010073 -330.40343 0 1619300 -330.40343 -330.40343 2.5259618e-05 -0.0016822119 0.0013332124 0.0004247784 -330.40343 0 1619400 -330.40343 -330.40343 1.3123853e-06 -3.0899202e-06 4.6938787e-06 2.3331974e-06 -330.40343 0 1619420 -330.40343 -330.40343 -5.5113692e-06 -6.4178902e-06 -7.5964448e-06 -2.5197724e-06 -330.40343 0 Loop time of 0.678091 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401179067 -330.403431264 -330.403431264 Force two-norm initial, final = 0.739809 1.27238e-08 Force max component initial, final = 0.647676 9.40841e-09 Final line search alpha, max atom move = 1 9.40841e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57094 | 0.57094 | 0.57094 | 0.0 | 84.20 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 3.26 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 3.04 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.12 Other | | 0.06346 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1619420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619420 -330.35901 -330.35901 235.67016 -149.87463 213.1596 643.72552 -330.35901 0 1619500 -330.36219 -330.36219 -4.0104121 4.485213 -9.1154934 -7.400956 -330.36219 0 1619600 -330.3622 -330.3622 -0.50584019 0.079801436 -0.76393553 -0.83338648 -330.3622 0 1619700 -330.3622 -330.3622 1.106214 0.21440887 0.47885607 2.6253771 -330.3622 0 1619800 -330.3622 -330.3622 0.14448036 0.11477023 -0.12832557 0.44699644 -330.3622 0 1619900 -330.3622 -330.3622 -0.025747617 -0.010519746 -0.04706044 -0.019662665 -330.3622 0 1620000 -330.3622 -330.3622 1.0454244e-05 -3.3606649e-05 2.2054352e-05 4.291503e-05 -330.3622 0 1620100 -330.3622 -330.3622 1.9867543e-06 2.7038909e-06 5.3230736e-07 2.7240646e-06 -330.3622 0 1620148 -330.3622 -330.3622 1.526654e-07 1.1850085e-07 1.6982788e-07 1.6966745e-07 -330.3622 0 Loop time of 0.697406 on 1 procs for 728 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 = -330.359008483 -330.362204434 -330.362204434 Force two-norm initial, final = 0.892193 7.31856e-10 Force max component initial, final = 0.797404 2.10372e-10 Final line search alpha, max atom move = 1 2.10372e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 84.07 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 4.19 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 2.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.10 Other | | 0.06432 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620148 -330.40457 -330.40457 -183.41191 -36.573959 0.49410064 -514.15588 -330.40457 0 1620200 -330.40688 -330.40688 -6.1755176 -10.700616 -1.6027345 -6.2232021 -330.40688 0 1620300 -330.40694 -330.40694 0.26476864 2.3661954 -0.81988164 -0.75200786 -330.40694 0 1620400 -330.40694 -330.40694 1.4005796 1.3793888 1.4189477 1.4034022 -330.40694 0 1620500 -330.40694 -330.40694 -0.0031893608 0.049466094 0.011524613 -0.07055879 -330.40694 0 1620600 -330.40694 -330.40694 0.016534762 0.010325869 0.019010958 0.020267458 -330.40694 0 1620700 -330.40694 -330.40694 4.5635086e-06 -0.00058554981 0.0010831255 -0.00048388516 -330.40694 0 1620800 -330.40694 -330.40694 -2.7620603e-05 -9.2070927e-05 -3.0792083e-05 4.0001202e-05 -330.40694 0 1620900 -330.40694 -330.40694 6.8593897e-07 -2.7225292e-07 1.0097411e-06 1.3203287e-06 -330.40694 0 1620993 -330.40694 -330.40694 -1.1024187e-08 -1.7122876e-08 -1.2090515e-08 -3.8591687e-09 -330.40694 0 Loop time of 0.632616 on 1 procs for 845 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 = -330.404571711 -330.406939737 -330.406939737 Force two-norm initial, final = 0.666203 2.66201e-11 Force max component initial, final = 0.636995 2.12104e-11 Final line search alpha, max atom move = 1 2.12104e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53099 | 0.53099 | 0.53099 | 0.0 | 83.94 Neigh | 0.023473 | 0.023473 | 0.023473 | 0.0 | 3.71 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.04 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.12 Other | | 0.05796 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1620993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620993 -330.3595 -330.3595 220.84235 -171.36453 221.31959 612.57199 -330.3595 0 1621000 -330.36158 -330.36158 88.627034 114.09414 61.238885 90.54808 -330.36158 0 1621100 -330.36241 -330.36241 -3.2614905 -3.2280852 -4.1413463 -2.4150402 -330.36241 0 1621200 -330.36241 -330.36241 -1.2355438 -1.0559689 -0.027569028 -2.6230934 -330.36241 0 1621300 -330.36241 -330.36241 -1.0923197 -0.91264692 -0.29742953 -2.0668827 -330.36241 0 1621400 -330.36241 -330.36241 -0.63478884 1.8798582 -1.3566212 -2.4276035 -330.36241 0 1621500 -330.36242 -330.36242 -0.0016987365 -0.0053974201 -0.001783965 0.0020851755 -330.36242 0 1621600 -330.36242 -330.36242 -0.00029866844 -0.0019542898 0.00095622759 0.00010205688 -330.36242 0 1621610 -330.36242 -330.36242 -0.0051339861 -0.013202321 -0.0039648023 0.0017651652 -330.36242 0 Loop time of 0.881442 on 1 procs for 617 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 = -330.359500491 -330.362415155 -330.362415155 Force two-norm initial, final = 0.864387 1.73367e-05 Force max component initial, final = 0.758827 1.63617e-05 Final line search alpha, max atom move = 1 1.63617e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68182 | 0.68182 | 0.68182 | 0.0 | 77.35 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 4.25 Comm | 0.032674 | 0.032674 | 0.032674 | 0.0 | 3.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.1288 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621610 -330.31183 -330.31183 214.42783 -159.31018 199.27949 603.31416 -330.31183 0 1621700 -330.31456 -330.31456 -9.0618835 -23.088482 -11.756017 7.6588485 -330.31456 0 1621800 -330.31459 -330.31459 1.045161 -0.20779713 0.32203496 3.021245 -330.31459 0 1621900 -330.31459 -330.31459 1.5642408 2.1461335 -0.51859532 3.0651842 -330.31459 0 1622000 -330.31459 -330.31459 -0.54152219 -1.2039876 -0.30432001 -0.11625893 -330.31459 0 1622100 -330.31459 -330.31459 -0.066996907 -0.11628877 0.025507352 -0.1102093 -330.31459 0 1622200 -330.31459 -330.31459 -0.0093181684 -0.0096297845 0.0025710481 -0.020895769 -330.31459 0 1622300 -330.31459 -330.31459 -1.4043058e-05 4.4345079e-06 -9.696371e-05 5.0400028e-05 -330.31459 0 1622400 -330.31459 -330.31459 -2.6466587e-09 -1.3781276e-08 -1.5800895e-08 2.1642194e-08 -330.31459 0 1622500 -330.31459 -330.31459 3.4486971e-09 2.0375334e-09 3.0696126e-11 8.2778616e-09 -330.31459 0 1622519 -330.31459 -330.31459 -7.5879744e-10 -2.3626539e-09 -3.5641778e-09 3.6504395e-09 -330.31459 0 Loop time of 0.9949 on 1 procs for 909 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311834948 -330.314593311 -330.314593311 Force two-norm initial, final = 0.841124 7.1393e-12 Force max component initial, final = 0.747461 4.52195e-12 Final line search alpha, max atom move = 1 4.52195e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79084 | 0.79084 | 0.79084 | 0.0 | 79.49 Neigh | 0.038993 | 0.038993 | 0.038993 | 0.0 | 3.92 Comm | 0.039152 | 0.039152 | 0.039152 | 0.0 | 3.94 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.10 Other | | 0.1247 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622519 -330.26628 -330.26628 195.77557 -126.50775 168.67809 545.15637 -330.26628 0 1622600 -330.2685 -330.2685 -3.4847589 -4.1518448 -4.4407595 -1.8616726 -330.2685 0 1622700 -330.26852 -330.26852 1.1428102 1.2104982 0.41777654 1.8001559 -330.26852 0 1622800 -330.26852 -330.26852 -0.37665656 -0.49254318 -0.27134188 -0.36608463 -330.26852 0 1622900 -330.26852 -330.26852 0.0048504378 -0.015852115 0.037691624 -0.007288195 -330.26852 0 1622950 -330.26852 -330.26852 0.017122504 0.023830643 0.051721787 -0.024184917 -330.26852 0 Loop time of 0.466517 on 1 procs for 431 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 = -330.266282195 -330.26851736 -330.26851736 Force two-norm initial, final = 0.751158 8.47304e-05 Force max component initial, final = 0.675503 6.40923e-05 Final line search alpha, max atom move = 1 6.40923e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37963 | 0.37963 | 0.37963 | 0.0 | 81.38 Neigh | 0.032536 | 0.032536 | 0.032536 | 0.0 | 6.97 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 2.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.11 Other | | 0.03995 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622950 -330.22664 -330.22664 172.11456 -73.692905 135.87631 454.16028 -330.22664 0 1623000 -330.22814 -330.22814 36.163361 34.699273 30.487862 43.302949 -330.22814 0 1623100 -330.22817 -330.22817 -0.034561243 0.6634495 -0.38067366 -0.38645957 -330.22817 0 1623200 -330.22817 -330.22817 1.7684509 1.2807483 1.9510108 2.0735937 -330.22817 0 1623300 -330.22817 -330.22817 -0.080750456 -0.038953434 -0.079616904 -0.12368103 -330.22817 0 1623400 -330.22817 -330.22817 -0.0015289108 -0.015200734 0.013467343 -0.0028533416 -330.22817 0 1623500 -330.22817 -330.22817 -0.0017039348 -0.0048076559 0.00077418975 -0.0010783383 -330.22817 0 1623600 -330.22817 -330.22817 1.2700791e-05 -0.00078318608 0.0010235938 -0.00020230535 -330.22817 0 1623700 -330.22817 -330.22817 2.7350106e-05 -0.0009881366 -0.0012780809 0.0023482678 -330.22817 0 1623800 -330.22817 -330.22817 2.5995744e-07 1.1975309e-05 -4.2056337e-06 -6.9898032e-06 -330.22817 0 1623900 -330.22817 -330.22817 -4.8999815e-08 -2.5154085e-07 -1.3414316e-07 2.3868456e-07 -330.22817 0 1623983 -330.22817 -330.22817 1.3592895e-08 2.539067e-08 7.841542e-09 7.5464749e-09 -330.22817 0 Loop time of 0.955351 on 1 procs for 1033 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 = -330.226635 -330.228167018 -330.228167018 Force two-norm initial, final = 0.617143 3.76994e-11 Force max component initial, final = 0.562826 3.14734e-11 Final line search alpha, max atom move = 1 3.14734e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80748 | 0.80748 | 0.80748 | 0.0 | 84.52 Neigh | 0.018406 | 0.018406 | 0.018406 | 0.0 | 1.93 Comm | 0.032852 | 0.032852 | 0.032852 | 0.0 | 3.44 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.14 Other | | 0.09512 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623983 -330.19558 -330.19558 141.00846 -21.213314 100.29832 343.94037 -330.19558 0 1624000 -330.19639 -330.19639 -10.773747 -4.5212014 22.189225 -49.989263 -330.19639 0 1624100 -330.19646 -330.19646 0.27444695 0.97219059 0.27560136 -0.4244511 -330.19646 0 1624200 -330.19646 -330.19646 -0.6139442 -0.079785421 -0.56305898 -1.1989882 -330.19646 0 1624300 -330.19646 -330.19646 -0.23444597 -0.11344469 -0.54696468 -0.042928526 -330.19646 0 1624400 -330.19646 -330.19646 0.18085108 0.63523363 0.079285857 -0.17196625 -330.19646 0 1624455 -330.19646 -330.19646 -0.024973836 -0.008446812 -0.027837187 -0.038637509 -330.19646 0 Loop time of 0.50458 on 1 procs for 472 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 = -330.195584619 -330.196462467 -330.196462467 Force two-norm initial, final = 0.462193 6.36778e-05 Force max component initial, final = 0.426285 4.7886e-05 Final line search alpha, max atom move = 1 4.7886e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41342 | 0.41342 | 0.41342 | 0.0 | 81.93 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 3.68 Comm | 0.029574 | 0.029574 | 0.029574 | 0.0 | 5.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.04234 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1624455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624455 -330.1749 -330.1749 94.014518 8.1067105 59.599833 214.33701 -330.1749 0 1624500 -330.17524 -330.17524 -1.2441628 -2.6429913 -0.99764902 -0.091848169 -330.17524 0 1624600 -330.17525 -330.17525 -1.3447628 -1.9423421 0.90830706 -3.0002534 -330.17525 0 1624700 -330.17525 -330.17525 -0.14255743 -0.42519526 -0.051278005 0.048800986 -330.17525 0 1624800 -330.17526 -330.17526 -0.01327642 -0.011374344 -0.0099594618 -0.018495455 -330.17526 0 1624900 -330.17526 -330.17526 1.0948459e-06 -1.580925e-05 2.2824531e-05 -3.7307432e-06 -330.17526 0 1624981 -330.17526 -330.17526 -1.4026745e-08 -3.2188081e-08 1.3666055e-08 -2.355821e-08 -330.17526 0 Loop time of 0.42272 on 1 procs for 526 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 = -330.174895705 -330.175255004 -330.175255004 Force two-norm initial, final = 0.287236 1.14496e-10 Force max component initial, final = 0.26568 3.99017e-11 Final line search alpha, max atom move = 1 3.99017e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35244 | 0.35244 | 0.35244 | 0.0 | 83.38 Neigh | 0.01716 | 0.01716 | 0.01716 | 0.0 | 4.06 Comm | 0.013021 | 0.013021 | 0.013021 | 0.0 | 3.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.0395 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1624981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624981 -330.16542 -330.16542 32.629746 6.4165609 18.207425 73.265253 -330.16542 0 1625000 -330.16547 -330.16547 5.1347272 6.3952074 9.1523797 -0.14340538 -330.16547 0 1625100 -330.16547 -330.16547 1.1726188 0.89092377 -0.28151287 2.9084454 -330.16547 0 1625200 -330.16547 -330.16547 0.80922767 -0.16449041 0.67567386 1.9164996 -330.16547 0 1625300 -330.16547 -330.16547 -0.10336531 -0.011637575 0.34736624 -0.6458246 -330.16547 0 1625400 -330.16547 -330.16547 0.0040735035 0.079718736 -0.0030343883 -0.064463837 -330.16547 0 1625500 -330.16547 -330.16547 -0.007371166 -0.0047772047 0.008900353 -0.026236646 -330.16547 0 1625600 -330.16547 -330.16547 3.4103796e-05 1.8035128e-05 3.4565105e-05 4.9711156e-05 -330.16547 0 1625700 -330.16547 -330.16547 6.1793641e-07 4.0715887e-05 -4.0663623e-05 1.8015457e-06 -330.16547 0 1625794 -330.16547 -330.16547 -4.5841132e-09 -1.2838251e-08 -7.1798861e-09 6.2657979e-09 -330.16547 0 Loop time of 0.600075 on 1 procs for 813 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 = -330.165416571 -330.165472398 -330.165472398 Force two-norm initial, final = 0.0990629 3.31741e-11 Force max component initial, final = 0.0908224 1.59152e-11 Final line search alpha, max atom move = 1 1.59152e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51827 | 0.51827 | 0.51827 | 0.0 | 86.37 Neigh | 0.006933 | 0.006933 | 0.006933 | 0.0 | 1.16 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 2.94 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.12 Other | | 0.05638 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625794 -330.16736 -330.16736 -36.317753 -14.843181 -22.823251 -71.286828 -330.16736 0 1625800 -330.1674 -330.1674 -14.469911 -19.101239 -8.6302885 -15.678204 -330.1674 0 1625900 -330.16741 -330.16741 -1.1154754 -0.92881871 -1.018214 -1.3993936 -330.16741 0 1626000 -330.16741 -330.16741 -0.60822555 -0.51479159 -0.89583595 -0.41404912 -330.16741 0 1626100 -330.16741 -330.16741 0.0010494644 0.11228717 -0.0052720936 -0.10386668 -330.16741 0 1626200 -330.16741 -330.16741 0.0029926379 0.0054192892 0.0041401206 -0.0005814961 -330.16741 0 1626300 -330.16741 -330.16741 0.00037741097 0.00072264949 0.00063492946 -0.00022534603 -330.16741 0 1626400 -330.16741 -330.16741 0.00017024705 -0.00010256722 0.00051917778 9.4130592e-05 -330.16741 0 1626500 -330.16741 -330.16741 0.00072415707 0.0007199458 0.00073361099 0.00071891442 -330.16741 0 1626529 -330.16741 -330.16741 7.3249956e-06 3.4895182e-05 4.2654017e-05 -5.5574212e-05 -330.16741 0 Loop time of 0.57095 on 1 procs for 735 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 = -330.167363049 -330.167409936 -330.167409936 Force two-norm initial, final = 0.0986637 9.8335e-08 Force max component initial, final = 0.0883723 6.88935e-08 Final line search alpha, max atom move = 1 6.88935e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49112 | 0.49112 | 0.49112 | 0.0 | 86.02 Neigh | 0.0073678 | 0.0073678 | 0.0073678 | 0.0 | 1.29 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 2.92 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.12 Other | | 0.05489 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626529 -330.1806 -330.1806 -98.586568 -20.839288 -63.076216 -211.8442 -330.1806 0 1626600 -330.18094 -330.18094 -2.0897959 -2.4634122 -1.7472202 -2.0587553 -330.18094 0 1626700 -330.18094 -330.18094 0.71907153 0.21845655 0.30322801 1.63553 -330.18094 0 1626800 -330.18094 -330.18094 -0.0969068 -0.079629684 -0.18795521 -0.023135508 -330.18094 0 1626856 -330.18094 -330.18094 -0.048844019 -0.088108067 -0.095772516 0.037348527 -330.18094 0 Loop time of 0.550808 on 1 procs for 327 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 = -330.180601066 -330.180939806 -330.180939806 Force two-norm initial, final = 0.285451 0.000172452 Force max component initial, final = 0.262609 0.000118712 Final line search alpha, max atom move = 1 0.000118712 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42179 | 0.42179 | 0.42179 | 0.0 | 76.58 Neigh | 0.046432 | 0.046432 | 0.046432 | 0.0 | 8.43 Comm | 0.0086596 | 0.0086596 | 0.0086596 | 0.0 | 1.57 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.06 Other | | 0.07355 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1626856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626856 -330.20454 -330.20454 -143.82971 2.40101 -100.10792 -333.78223 -330.20454 0 1626900 -330.20536 -330.20536 -5.8774443 2.7468901 -19.545799 -0.83342353 -330.20536 0 1627000 -330.20539 -330.20539 5.0430624 10.498908 6.1664721 -1.5361927 -330.20539 0 1627100 -330.20539 -330.20539 2.6339929 5.2499805 1.4598382 1.1921601 -330.20539 0 1627200 -330.20539 -330.20539 0.37598679 0.08267333 0.50330014 0.54198691 -330.20539 0 1627300 -330.20539 -330.20539 0.034960065 0.057282653 0.028097486 0.019500056 -330.20539 0 1627400 -330.20539 -330.20539 0.045896598 0.00077271882 0.13883056 -0.0019134793 -330.20539 0 1627500 -330.20539 -330.20539 0.014330381 0.0067114954 0.023780478 0.01249917 -330.20539 0 1627600 -330.20539 -330.20539 0.0052732321 0.017351237 -0.020790352 0.019258811 -330.20539 0 1627642 -330.20539 -330.20539 0.0012616599 0.001184492 0.0015927725 0.0010077152 -330.20539 0 Loop time of 0.680856 on 1 procs for 786 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 = -330.204540727 -330.205394923 -330.205394923 Force two-norm initial, final = 0.447898 2.81539e-06 Force max component initial, final = 0.413733 1.97407e-06 Final line search alpha, max atom move = 1 1.97407e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54776 | 0.54776 | 0.54776 | 0.0 | 80.45 Neigh | 0.048164 | 0.048164 | 0.048164 | 0.0 | 7.07 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 3.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06212 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627642 -330.23782 -330.23782 -176.64913 45.269986 -134.4228 -440.79459 -330.23782 0 1627700 -330.23929 -330.23929 -0.50694756 0.60824927 -1.5194062 -0.60968575 -330.23929 0 1627800 -330.23933 -330.23933 -1.8090338 0.15128436 -1.7150834 -3.8633025 -330.23933 0 1627900 -330.23933 -330.23933 0.026649557 0.0081587495 -0.0034845438 0.075274466 -330.23933 0 1628000 -330.23933 -330.23933 -0.022235327 -0.016396068 -0.023952063 -0.02635785 -330.23933 0 1628100 -330.23933 -330.23933 -0.0040108746 -0.011391577 -0.00043443091 -0.00020661616 -330.23933 0 1628144 -330.23933 -330.23933 -0.0019087184 0.0080858907 -0.002589662 -0.011222384 -330.23933 0 Loop time of 0.594521 on 1 procs for 502 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 = -330.237823168 -330.239330243 -330.239330243 Force two-norm initial, final = 0.594422 1.94219e-05 Force max component initial, final = 0.546316 1.391e-05 Final line search alpha, max atom move = 1 1.391e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50405 | 0.50405 | 0.50405 | 0.0 | 84.78 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 4.06 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 2.26 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.05225 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628144 -330.27818 -330.27818 -197.98644 93.766759 -161.67988 -526.04621 -330.27818 0 1628200 -330.28035 -330.28035 -3.0722508 -1.8593212 -2.8607452 -4.496686 -330.28035 0 1628300 -330.28041 -330.28041 0.34534709 0.69372443 0.14126526 0.20105158 -330.28041 0 1628400 -330.28041 -330.28041 0.70981824 -0.39212783 1.0923103 1.4292723 -330.28041 0 1628500 -330.28041 -330.28041 -0.011744607 0.014938131 -0.030854953 -0.019316999 -330.28041 0 1628503 -330.28041 -330.28041 -0.0021382517 -0.0011505104 0.00092386072 -0.0061881055 -330.28041 0 Loop time of 0.379502 on 1 procs for 359 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 = -330.278183285 -330.280407079 -330.280407079 Force two-norm initial, final = 0.715725 3.42209e-05 Force max component initial, final = 0.651887 1.4495e-05 Final line search alpha, max atom move = 1 1.4495e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32155 | 0.32155 | 0.32155 | 0.0 | 84.73 Neigh | 0.017897 | 0.017897 | 0.017897 | 0.0 | 4.72 Comm | 0.009831 | 0.009831 | 0.009831 | 0.0 | 2.59 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.10 Other | | 0.02978 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628503 -330.32251 -330.32251 -213.99494 128.46016 -186.20558 -584.2394 -330.32251 0 1628600 -330.32528 -330.32528 7.3595114 7.8427752 -19.017948 33.253707 -330.32528 0 1628700 -330.32532 -330.32532 1.2956106 1.5016715 0.42872949 1.9564307 -330.32532 0 1628800 -330.32532 -330.32532 -0.39546185 -0.65224276 -0.59144961 0.05730683 -330.32532 0 1628900 -330.32532 -330.32532 0.10690922 -0.2496266 0.62077421 -0.050419943 -330.32532 0 1629000 -330.32532 -330.32532 0.2177395 0.00069178981 0.38265656 0.26987014 -330.32532 0 1629100 -330.32532 -330.32532 0.0088396372 -0.032309693 0.014934519 0.043894085 -330.32532 0 1629200 -330.32532 -330.32532 -0.00098995775 0.0036539047 -0.004368874 -0.002254904 -330.32532 0 1629300 -330.32532 -330.32532 3.9079479e-05 8.4602532e-05 8.2154341e-05 -4.9518435e-05 -330.32532 0 1629400 -330.32532 -330.32532 9.3047399e-07 9.2703937e-06 -1.9948296e-06 -4.4841422e-06 -330.32532 0 1629500 -330.32532 -330.32532 2.178932e-08 -1.6359718e-07 8.1084933e-08 1.478802e-07 -330.32532 0 1629570 -330.32532 -330.32532 8.2962842e-09 8.7831416e-09 7.8398293e-09 8.2658818e-09 -330.32532 0 Loop time of 0.99226 on 1 procs for 1067 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 = -330.322507755 -330.325318813 -330.325318813 Force two-norm initial, final = 0.80223 2.49728e-11 Force max component initial, final = 0.723884 1.08779e-11 Final line search alpha, max atom move = 1 1.08779e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82876 | 0.82876 | 0.82876 | 0.0 | 83.52 Neigh | 0.044633 | 0.044633 | 0.044633 | 0.0 | 4.50 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 2.91 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.11 Other | | 0.08872 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629570 -330.36652 -330.36652 -221.49575 144.24637 -209.2505 -599.48311 -330.36652 0 1629600 -330.36931 -330.36931 -20.470521 -11.77728 -9.234503 -40.399779 -330.36931 0 1629700 -330.36955 -330.36955 -0.52639562 -0.65157519 -1.0685992 0.14098756 -330.36955 0 1629800 -330.36955 -330.36955 -0.017111269 0.0078083073 -0.015022199 -0.044119915 -330.36955 0 1629900 -330.36955 -330.36955 0.01773155 0.034963894 -0.00038612769 0.018616885 -330.36955 0 1630000 -330.36955 -330.36955 -1.2278685e-05 9.0408402e-05 -0.00015532874 2.808428e-05 -330.36955 0 1630100 -330.36955 -330.36955 -7.014061e-08 9.1724769e-09 1.5792935e-06 -1.7988878e-06 -330.36955 0 1630200 -330.36955 -330.36955 -1.5892897e-07 -4.3493445e-07 -3.3509352e-07 2.9324105e-07 -330.36955 0 1630243 -330.36955 -330.36955 1.3439839e-08 1.8885261e-08 1.3875618e-08 7.5586378e-09 -330.36955 0 Loop time of 0.6515 on 1 procs for 673 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 = -330.366518578 -330.369552244 -330.369552244 Force two-norm initial, final = 0.832938 5.1574e-11 Force max component initial, final = 0.742641 2.33838e-11 Final line search alpha, max atom move = 1 2.33838e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53737 | 0.53737 | 0.53737 | 0.0 | 82.48 Neigh | 0.034244 | 0.034244 | 0.034244 | 0.0 | 5.26 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 2.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.11 Other | | 0.06036 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1630243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630243 -330.4043 -330.4043 -203.20729 152.16027 -220.70284 -541.0793 -330.4043 0 1630300 -330.40695 -330.40695 25.001034 43.332317 17.68446 13.986325 -330.40695 0 1630400 -330.40701 -330.40701 2.4948355 -1.9617907 7.7780151 1.6682822 -330.40701 0 1630500 -330.40701 -330.40701 -0.58010967 -1.0484469 0.066111768 -0.75799394 -330.40701 0 1630600 -330.40701 -330.40701 -0.1262104 -0.43805095 -0.040606036 0.10002579 -330.40701 0 1630700 -330.40701 -330.40701 0.014251027 0.037133297 0.013271672 -0.0076518882 -330.40701 0 1630800 -330.40701 -330.40701 0.00043952 -0.002912516 -0.0016547367 0.0058858127 -330.40701 0 1630900 -330.40701 -330.40701 -0.00092437945 -0.00094571575 -0.0015908382 -0.00023658446 -330.40701 0 1631000 -330.40701 -330.40701 -1.7536139e-05 -2.0145989e-05 -2.0967645e-05 -1.1494782e-05 -330.40701 0 1631038 -330.40701 -330.40701 2.2753204e-08 2.6418526e-08 2.2926625e-08 1.8914462e-08 -330.40701 0 Loop time of 0.680128 on 1 procs for 795 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 = -330.404300556 -330.407006691 -330.407006691 Force two-norm initial, final = 0.771807 6.24188e-11 Force max component initial, final = 0.670173 3.27049e-11 Final line search alpha, max atom move = 1 3.27049e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56507 | 0.56507 | 0.56507 | 0.0 | 83.08 Neigh | 0.025646 | 0.025646 | 0.025646 | 0.0 | 3.77 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 3.01 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06796 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631038 -330.42837 -330.42837 -150.52077 153.4224 -216.35818 -388.62654 -330.42837 0 1631100 -330.42993 -330.42993 -0.95254894 -1.3476692 -2.9980741 1.4880966 -330.42993 0 1631200 -330.42997 -330.42997 -0.3322456 -0.77236818 0.31595472 -0.54032333 -330.42997 0 1631300 -330.42997 -330.42997 -0.11199734 0.095760481 -0.32862498 -0.10312754 -330.42997 0 1631400 -330.42997 -330.42997 0.17964219 0.095797882 0.23839079 0.20473791 -330.42997 0 1631500 -330.42997 -330.42997 0.0092101264 -0.0089679328 0.032380944 0.0042173675 -330.42997 0 1631600 -330.42997 -330.42997 1.6448122e-05 2.7556007e-05 7.6662895e-05 -5.4874536e-05 -330.42997 0 1631601 -330.42997 -330.42997 -1.0475166e-05 5.6959707e-06 -6.8946021e-05 3.1824551e-05 -330.42997 0 Loop time of 0.50163 on 1 procs for 563 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 = -330.428366038 -330.429972338 -330.429972338 Force two-norm initial, final = 0.599922 1.39431e-07 Force max component initial, final = 0.481265 8.53878e-08 Final line search alpha, max atom move = 1 8.53878e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4082 | 0.4082 | 0.4082 | 0.0 | 81.38 Neigh | 0.029817 | 0.029817 | 0.029817 | 0.0 | 5.94 Comm | 0.015466 | 0.015466 | 0.015466 | 0.0 | 3.08 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.11 Other | | 0.04743 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1631601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631601 -330.43069 -330.43069 -46.067426 156.50125 -185.46433 -109.2392 -330.43069 0 1631700 -330.431 -330.431 0.25758268 -1.8058986 3.7967997 -1.2181531 -330.431 0 1631800 -330.431 -330.431 -1.7115485 -1.4982885 1.041251 -4.6776081 -330.431 0 1631900 -330.431 -330.431 -1.7672324 -3.7958287 -2.1867974 0.68092875 -330.431 0 1632000 -330.431 -330.431 0.41753066 0.63640324 0.017832394 0.59835635 -330.431 0 1632100 -330.431 -330.431 0.21241458 0.071205306 0.44929538 0.11674305 -330.431 0 1632200 -330.431 -330.431 0.10965304 0.20272705 -0.043894709 0.17012678 -330.431 0 1632300 -330.431 -330.431 0.044454925 -0.03079087 0.050031039 0.11412461 -330.431 0 1632400 -330.431 -330.431 0.019692648 0.029144905 0.029118333 0.00081470523 -330.431 0 1632430 -330.431 -330.431 -0.021925352 -0.023372484 -0.017915422 -0.024488149 -330.431 0 Loop time of 0.959473 on 1 procs for 829 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 = -330.430685896 -330.431003849 -330.431003849 Force two-norm initial, final = 0.334673 4.79279e-05 Force max component initial, final = 0.229646 3.03228e-05 Final line search alpha, max atom move = 1 3.03228e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82399 | 0.82399 | 0.82399 | 0.0 | 85.88 Neigh | 0.034726 | 0.034726 | 0.034726 | 0.0 | 3.62 Comm | 0.031204 | 0.031204 | 0.031204 | 0.0 | 3.25 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.06865 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632430 -330.40469 -330.40469 158.30997 211.55107 -132.18073 395.55957 -330.40469 0 1632500 -330.40616 -330.40616 5.0443498 14.231075 -11.262572 12.164546 -330.40616 0 1632600 -330.40619 -330.40619 -0.10281543 -0.67321519 -1.11514 1.4799089 -330.40619 0 1632700 -330.40619 -330.40619 0.51151793 1.6791357 -0.015745612 -0.12883629 -330.40619 0 1632800 -330.40619 -330.40619 0.18739238 0.077908319 0.38365673 0.10061208 -330.40619 0 1632900 -330.40619 -330.40619 0.14314253 0.22001474 0.15300778 0.056405067 -330.40619 0 1633000 -330.40619 -330.40619 0.0080184309 0.0078925528 0.013278106 0.0028846339 -330.40619 0 1633092 -330.40619 -330.40619 0.0011598528 -0.00036958689 0.0030368992 0.00081224596 -330.40619 0 Loop time of 0.499567 on 1 procs for 662 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 = -330.404691593 -330.406194188 -330.406194188 Force two-norm initial, final = 0.597492 4.05197e-06 Force max component initial, final = 0.48977 3.76157e-06 Final line search alpha, max atom move = 1 3.76157e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41764 | 0.41764 | 0.41764 | 0.0 | 83.60 Neigh | 0.021202 | 0.021202 | 0.021202 | 0.0 | 4.24 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 3.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.0449 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633092 -330.3492 -330.3492 362.4014 251.57718 -80.176882 915.80391 -330.3492 0 1633100 -330.35356 -330.35356 183.06344 279.55175 88.274361 181.3642 -330.35356 0 1633200 -330.35529 -330.35529 5.1133479 12.477678 31.548534 -28.686169 -330.35529 0 1633300 -330.35535 -330.35535 -2.1774229 -1.9251658 -4.4399611 -0.16714191 -330.35535 0 1633400 -330.35535 -330.35535 -0.53215239 0.0037886607 -0.41181948 -1.1884264 -330.35535 0 1633500 -330.35535 -330.35535 -0.082824075 -0.025000834 -0.048060896 -0.1754105 -330.35535 0 1633600 -330.35535 -330.35535 -0.0072346681 -0.0024056668 0.0014340299 -0.020732367 -330.35535 0 1633700 -330.35535 -330.35535 -0.0013136185 -0.036360611 0.01709431 0.015325446 -330.35535 0 1633800 -330.35535 -330.35535 -0.0030157868 -0.0025437261 -0.0026254801 -0.0038781542 -330.35535 0 1633900 -330.35535 -330.35535 -0.0006949548 -0.00039179019 -0.00091385996 -0.00077921427 -330.35535 0 1634000 -330.35535 -330.35535 -1.3355705e-05 2.6979531e-05 -7.449894e-05 7.4522931e-06 -330.35535 0 1634100 -330.35535 -330.35535 -8.7715486e-06 -8.9549828e-06 -1.344666e-05 -3.9130035e-06 -330.35535 0 1634136 -330.35535 -330.35535 -2.6896553e-07 2.5871213e-06 3.5871493e-07 -3.7527328e-06 -330.35535 0 Loop time of 0.793313 on 1 procs for 1044 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349199414 -330.355350488 -330.355350488 Force two-norm initial, final = 1.22324 5.73678e-09 Force max component initial, final = 1.13406 4.64604e-09 Final line search alpha, max atom move = 1 4.64604e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66459 | 0.66459 | 0.66459 | 0.0 | 83.77 Neigh | 0.030751 | 0.030751 | 0.030751 | 0.0 | 3.88 Comm | 0.024192 | 0.024192 | 0.024192 | 0.0 | 3.05 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.12 Other | | 0.07261 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634136 -330.2741 -330.2741 455.76416 206.74491 -33.264819 1193.8124 -330.2741 0 1634200 -330.28378 -330.28378 26.682892 -28.200815 58.761281 49.48821 -330.28378 0 1634300 -330.28387 -330.28387 2.2672126 2.5591173 1.5648958 2.6776248 -330.28387 0 1634400 -330.28388 -330.28388 0.48304131 -0.42017312 0.41479305 1.454504 -330.28388 0 1634500 -330.28388 -330.28388 0.37319892 0.27250573 0.31066481 0.53642622 -330.28388 0 1634600 -330.28388 -330.28388 0.059679419 0.007055604 -0.13342999 0.30541264 -330.28388 0 1634700 -330.28388 -330.28388 0.023663075 0.029497655 0.026502196 0.014989375 -330.28388 0 1634800 -330.28388 -330.28388 0.006529382 0.0052143764 0.015226915 -0.00085314511 -330.28388 0 1634900 -330.28388 -330.28388 -7.302688e-05 -8.7686355e-05 -2.5059503e-05 -0.00010633478 -330.28388 0 1635000 -330.28388 -330.28388 -3.8023826e-06 -1.4053972e-05 2.0561769e-06 5.9064772e-07 -330.28388 0 1635100 -330.28388 -330.28388 -1.2168499e-06 -6.3897196e-06 -7.1328154e-06 9.8719852e-06 -330.28388 0 1635200 -330.28388 -330.28388 -3.5761696e-07 -3.1880178e-07 -4.876489e-07 -2.6640019e-07 -330.28388 0 1635231 -330.28388 -330.28388 -7.9301508e-09 -6.6351931e-09 -1.4535643e-08 -2.6196168e-09 -330.28388 0 Loop time of 0.924085 on 1 procs for 1095 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 = -330.274101174 -330.283875317 -330.283875317 Force two-norm initial, final = 1.55873 3.03867e-11 Force max component initial, final = 1.4787 1.80122e-11 Final line search alpha, max atom move = 1 1.80122e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78742 | 0.78742 | 0.78742 | 0.0 | 85.21 Neigh | 0.032357 | 0.032357 | 0.032357 | 0.0 | 3.50 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 2.77 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.11 Other | | 0.07744 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1635231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635231 -330.18828 -330.18828 488.71193 136.92915 4.6175298 1324.5891 -330.18828 0 1635300 -330.19979 -330.19979 -4.4227615 -3.8968785 -5.845497 -3.525909 -330.19979 0 1635400 -330.19986 -330.19986 0.24418466 -0.99990848 2.6326986 -0.90023617 -330.19986 0 1635500 -330.19987 -330.19987 0.59025492 -0.68536032 1.6804876 0.77563745 -330.19987 0 1635600 -330.19987 -330.19987 0.076184564 -0.21239431 0.21365418 0.22729383 -330.19987 0 1635700 -330.19987 -330.19987 0.0091461467 0.013680162 0.0057906832 0.0079675948 -330.19987 0 1635772 -330.19987 -330.19987 0.00030402738 0.00017004522 0.00047091703 0.00027111987 -330.19987 0 Loop time of 0.435883 on 1 procs for 541 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.188282664 -330.199865216 -330.199865216 Force two-norm initial, final = 1.71381 7.99332e-07 Force max component initial, final = 1.64119 5.83701e-07 Final line search alpha, max atom move = 1 5.83701e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35904 | 0.35904 | 0.35904 | 0.0 | 82.37 Neigh | 0.026027 | 0.026027 | 0.026027 | 0.0 | 5.97 Comm | 0.013106 | 0.013106 | 0.013106 | 0.0 | 3.01 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.11 Other | | 0.03713 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1635772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635772 -330.09892 -330.09892 483.83872 65.905812 28.015706 1357.5946 -330.09892 0 1635800 -330.11007 -330.11007 4.5164111 6.2370916 -7.0874744 14.399616 -330.11007 0 1635900 -330.1107 -330.1107 -8.6352368 -10.633316 -21.206696 5.9343022 -330.1107 0 1636000 -330.11071 -330.11071 1.0320723 1.8167136 0.77687781 0.50262538 -330.11071 0 1636100 -330.11071 -330.11071 -0.038926107 0.099194641 0.001647133 -0.2176201 -330.11071 0 1636200 -330.11071 -330.11071 0.02251538 0.015696863 0.038407245 0.013442033 -330.11071 0 1636300 -330.11071 -330.11071 0.00034606893 0.00036310975 0.00048694054 0.0001881565 -330.11071 0 1636400 -330.11071 -330.11071 1.043734e-05 9.1959129e-06 2.0560433e-05 1.5556746e-06 -330.11071 0 1636417 -330.11071 -330.11071 -4.1891657e-07 -4.2432909e-07 -4.9540069e-07 -3.3701994e-07 -330.11071 0 Loop time of 0.494359 on 1 procs for 645 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 = -330.09891683 -330.110714336 -330.110714336 Force two-norm initial, final = 1.74936 1.28424e-09 Force max component initial, final = 1.68265 6.14231e-10 Final line search alpha, max atom move = 1 6.14231e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4044 | 0.4044 | 0.4044 | 0.0 | 81.80 Neigh | 0.030999 | 0.030999 | 0.030999 | 0.0 | 6.27 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 3.11 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.11 Other | | 0.04293 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1636417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636417 -330.01133 -330.01133 463.85931 14.790622 43.192123 1333.5952 -330.01133 0 1636500 -330.0222 -330.0222 1.5876107 -9.0716612 12.294801 1.5396923 -330.0222 0 1636600 -330.02234 -330.02234 -2.1992765 0.22926204 -0.40977465 -6.4173167 -330.02234 0 1636700 -330.02234 -330.02234 -0.71823493 0.60720674 -0.52427232 -2.2376392 -330.02234 0 1636800 -330.02234 -330.02234 0.18370031 -0.35302291 0.26752988 0.63659397 -330.02234 0 1636900 -330.02234 -330.02234 0.010640675 0.0012212388 0.016933411 0.013767374 -330.02234 0 1637000 -330.02234 -330.02234 0.0026894731 0.0085157893 0.0012832453 -0.0017306152 -330.02234 0 1637100 -330.02234 -330.02234 9.0094456e-05 -2.7052198e-05 0.00013646923 0.00016086634 -330.02234 0 1637200 -330.02234 -330.02234 -6.0892604e-08 -1.9241165e-07 4.7822669e-08 -3.808883e-08 -330.02234 0 1637300 -330.02234 -330.02234 9.6542101e-09 1.031588e-08 8.1433992e-09 1.0503351e-08 -330.02234 0 1637320 -330.02234 -330.02234 -7.5162695e-09 -3.0391244e-10 3.8416813e-09 -2.6086577e-08 -330.02234 0 Loop time of 0.740895 on 1 procs for 903 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 = -330.011328391 -330.022338975 -330.022338975 Force two-norm initial, final = 1.71578 3.38319e-11 Force max component initial, final = 1.65348 3.23368e-11 Final line search alpha, max atom move = 1 3.23368e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6117 | 0.6117 | 0.6117 | 0.0 | 82.56 Neigh | 0.036895 | 0.036895 | 0.036895 | 0.0 | 4.98 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 3.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.12 Other | | 0.06834 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 89 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 : 1637320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637320 -329.92967 -329.92967 433.38496 -13.646211 50.611411 1263.1897 -329.92967 0 1637400 -329.93924 -329.93924 8.1123182 -45.469417 111.09668 -41.290311 -329.93924 0 1637500 -329.93932 -329.93932 0.31860363 0.39188478 0.30027528 0.26365081 -329.93932 0 1637600 -329.93932 -329.93932 -0.25845058 -0.67894154 -0.42515376 0.32874356 -329.93932 0 1637700 -329.93932 -329.93932 -0.02534261 0.010127416 0.016551519 -0.10270676 -329.93932 0 1637800 -329.93932 -329.93932 0.06324107 0.017989944 -0.035966308 0.20769957 -329.93932 0 1637900 -329.93932 -329.93932 -0.064475111 -0.08589223 -0.18425329 0.076720192 -329.93932 0 1638000 -329.93932 -329.93932 0.11945048 0.12483802 0.11295138 0.12056205 -329.93932 0 1638100 -329.93932 -329.93932 -0.0052367238 -0.0092332402 -0.0094709921 0.0029940608 -329.93932 0 1638166 -329.93932 -329.93932 0.00047965232 0.00024053947 0.00092592726 0.00027249023 -329.93932 0 Loop time of 0.670193 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929673341 -329.939323288 -329.939323288 Force two-norm initial, final = 1.62443 1.36144e-06 Force max component initial, final = 1.56673 1.14877e-06 Final line search alpha, max atom move = 1 1.14877e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55733 | 0.55733 | 0.55733 | 0.0 | 83.16 Neigh | 0.029822 | 0.029822 | 0.029822 | 0.0 | 4.45 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 3.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.12 Other | | 0.06161 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638166 -329.85696 -329.85696 394.16738 -26.08263 54.021549 1154.5632 -329.85696 0 1638200 -329.86443 -329.86443 99.873728 85.800045 134.56087 79.260271 -329.86443 0 1638300 -329.86477 -329.86477 1.8031773 0.66334489 1.6754516 3.0707354 -329.86477 0 1638400 -329.86477 -329.86477 2.3527106 -0.7634555 4.1354746 3.6861126 -329.86477 0 1638500 -329.86477 -329.86477 0.32958261 0.27834643 -0.16371257 0.87411397 -329.86477 0 1638598 -329.86477 -329.86477 -0.0013982739 -0.039158639 0.04927661 -0.014312792 -329.86477 0 Loop time of 0.354379 on 1 procs for 432 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 = -329.856957052 -329.864774639 -329.864774639 Force two-norm initial, final = 1.48427 8.96576e-05 Force max component initial, final = 1.4325 6.1156e-05 Final line search alpha, max atom move = 1 6.1156e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28341 | 0.28341 | 0.28341 | 0.0 | 79.97 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 7.85 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 3.22 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.11 Other | | 0.03125 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1638598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638598 -329.79431 -329.79431 334.40792 -46.408024 42.187267 1007.4445 -329.79431 0 1638600 -329.79493 -329.79493 -6.7625526 26.59396 40.606461 -87.488079 -329.79493 0 1638700 -329.80017 -329.80017 2.5488448 4.3268202 1.3610089 1.9587055 -329.80017 0 1638800 -329.80019 -329.80019 -2.3520127 -1.7491801 -3.9519836 -1.3548745 -329.80019 0 1638900 -329.80019 -329.80019 -0.93705005 -1.3488851 -0.88468762 -0.57757744 -329.80019 0 1639000 -329.80019 -329.80019 1.6913172 1.4526997 2.1318673 1.4893847 -329.80019 0 1639100 -329.80019 -329.80019 -0.077692442 -0.015535534 -0.40050483 0.18296304 -329.80019 0 1639200 -329.80019 -329.80019 0.01011325 0.021773786 0.030236805 -0.021670841 -329.80019 0 1639240 -329.80019 -329.80019 0.0063956657 0.0097266854 0.017165101 -0.0077047896 -329.80019 0 Loop time of 0.525459 on 1 procs for 642 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.794308732 -329.800188386 -329.800188386 Force two-norm initial, final = 1.29538 3.25452e-05 Force max component initial, final = 1.25037 2.13093e-05 Final line search alpha, max atom move = 1 2.13093e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42923 | 0.42923 | 0.42923 | 0.0 | 81.69 Neigh | 0.031672 | 0.031672 | 0.031672 | 0.0 | 6.03 Comm | 0.016367 | 0.016367 | 0.016367 | 0.0 | 3.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.11 Other | | 0.04747 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639240 -329.74173 -329.74173 270.06412 -61.828943 28.017264 844.00403 -329.74173 0 1639300 -329.7457 -329.7457 9.7554806 11.431426 13.948479 3.8865362 -329.7457 0 1639400 -329.74577 -329.74577 0.21350489 -0.15256341 -1.4995074 2.2925855 -329.74577 0 1639500 -329.74577 -329.74577 -0.34486965 -0.44071274 -0.034505276 -0.55939094 -329.74577 0 1639600 -329.74577 -329.74577 -0.058294733 -0.11213632 -0.019947509 -0.042800372 -329.74577 0 1639700 -329.74577 -329.74577 -0.0059277584 0.017879885 -0.016534493 -0.019128667 -329.74577 0 1639800 -329.74577 -329.74577 0.0025905685 0.0037189806 0.0022528969 0.0017998281 -329.74577 0 1639851 -329.74577 -329.74577 0.00078531197 0.00043184272 0.0004841895 0.0014399037 -329.74577 0 Loop time of 0.474425 on 1 procs for 611 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 = -329.741728025 -329.745773791 -329.745773791 Force two-norm initial, final = 1.08614 2.60569e-06 Force max component initial, final = 1.04781 1.78741e-06 Final line search alpha, max atom move = 1 1.78741e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39127 | 0.39127 | 0.39127 | 0.0 | 82.47 Neigh | 0.02427 | 0.02427 | 0.02427 | 0.0 | 5.12 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 3.14 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04333 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639851 -329.69883 -329.69883 208.3171 -61.916948 15.211588 671.65666 -329.69883 0 1639900 -329.70134 -329.70134 7.6847877 3.6967815 5.3632362 13.994345 -329.70134 0 1640000 -329.70139 -329.70139 -0.5907409 0.032922812 -0.73542617 -1.0697193 -329.70139 0 1640100 -329.70139 -329.70139 -0.20835535 -0.17888768 -0.095150893 -0.35102747 -329.70139 0 1640200 -329.70139 -329.70139 -0.094612946 -0.041317157 -0.171342 -0.071179681 -329.70139 0 1640300 -329.70139 -329.70139 -0.0127679 -0.048503532 0.12153533 -0.1113355 -329.70139 0 1640400 -329.70139 -329.70139 0.18744806 0.14555557 0.078905251 0.33788336 -329.70139 0 1640500 -329.70139 -329.70139 -0.18422375 -0.15087097 -0.13877917 -0.2630211 -329.70139 0 1640579 -329.70139 -329.70139 0.016055247 0.017882881 0.012342815 0.017940045 -329.70139 0 Loop time of 0.679395 on 1 procs for 728 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 = -329.698828959 -329.701388228 -329.701388228 Force two-norm initial, final = 0.865225 3.87458e-05 Force max component initial, final = 0.834034 2.22751e-05 Final line search alpha, max atom move = 1 2.22751e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58753 | 0.58753 | 0.58753 | 0.0 | 86.48 Neigh | 0.024967 | 0.024967 | 0.024967 | 0.0 | 3.67 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 2.47 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.0493 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640579 -329.66569 -329.66569 154.09238 -42.542565 4.1927312 500.62697 -329.66569 0 1640600 -329.66705 -329.66705 -5.1465785 -20.708039 -0.084061546 5.3523655 -329.66705 0 1640700 -329.66714 -329.66714 -7.8016124 -4.3582921 -17.493099 -1.5534461 -329.66714 0 1640800 -329.66714 -329.66714 0.52509881 0.42201297 0.65807475 0.49520872 -329.66714 0 1640900 -329.66714 -329.66714 0.16967885 0.0065514489 0.2965053 0.2059798 -329.66714 0 1641000 -329.66714 -329.66714 0.0095318009 0.074827202 0.056557862 -0.10278966 -329.66714 0 1641100 -329.66714 -329.66714 -0.00044710934 0.0018646387 -0.001086008 -0.0021199587 -329.66714 0 1641200 -329.66714 -329.66714 -0.00064085852 -0.00061520925 -0.00078657602 -0.00052079028 -329.66714 0 1641300 -329.66714 -329.66714 2.072346e-05 4.9410057e-05 -2.8290981e-05 4.1051303e-05 -329.66714 0 1641400 -329.66714 -329.66714 -3.7754169e-07 -3.484222e-07 -4.2346271e-07 -3.6074015e-07 -329.66714 0 1641421 -329.66714 -329.66714 -4.6780516e-09 -4.103549e-10 2.698876e-09 -1.6322676e-08 -329.66714 0 Loop time of 0.689806 on 1 procs for 842 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 = -329.665688431 -329.667142865 -329.667142865 Force two-norm initial, final = 0.644563 3.19741e-11 Force max component initial, final = 0.621766 2.02711e-11 Final line search alpha, max atom move = 1 2.02711e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59097 | 0.59097 | 0.59097 | 0.0 | 85.67 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 2.80 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.80 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.05925 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641421 -329.64288 -329.64288 109.30114 -8.6834615 -0.62606666 337.21294 -329.64288 0 1641500 -329.64355 -329.64355 -0.92843872 0.58976476 -2.5537148 -0.82136608 -329.64355 0 1641600 -329.64355 -329.64355 0.32169818 0.82060704 0.2571314 -0.11264389 -329.64355 0 1641700 -329.64355 -329.64355 0.051549494 0.090010503 0.0045538491 0.060084132 -329.64355 0 1641800 -329.64355 -329.64355 -0.20094573 -0.3763609 -0.16234947 -0.064126812 -329.64355 0 1641900 -329.64355 -329.64355 -0.13707387 -0.10236242 -0.24664897 -0.062210225 -329.64355 0 1642000 -329.64355 -329.64355 -0.083169347 -0.085659466 0.016727027 -0.1805756 -329.64355 0 1642100 -329.64355 -329.64355 0.11596044 0.11821925 0.10329018 0.1263719 -329.64355 0 1642200 -329.64355 -329.64355 0.006249982 0.032601787 0.022380049 -0.03623189 -329.64355 0 1642300 -329.64355 -329.64355 0.025614084 0.021512718 0.028545732 0.026783802 -329.64355 0 1642400 -329.64355 -329.64355 4.1088861e-05 -3.8712781e-05 3.3584944e-05 0.00012839442 -329.64355 0 1642485 -329.64355 -329.64355 -1.9691217e-05 -8.6783327e-05 -8.5159404e-05 0.00011286908 -329.64355 0 Loop time of 0.969503 on 1 procs for 1064 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.642878871 -329.643553676 -329.643553676 Force two-norm initial, final = 0.433079 2.08422e-07 Force max component initial, final = 0.418868 1.40196e-07 Final line search alpha, max atom move = 1 1.40196e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82604 | 0.82604 | 0.82604 | 0.0 | 85.20 Neigh | 0.016257 | 0.016257 | 0.016257 | 0.0 | 1.68 Comm | 0.02914 | 0.02914 | 0.02914 | 0.0 | 3.01 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.12 Other | | 0.09668 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642485 -329.63113 -329.63113 60.659325 11.261407 -1.6811681 172.39774 -329.63113 0 1642500 -329.6313 -329.6313 7.2096145 -5.3447288 6.29877 20.674802 -329.6313 0 1642600 -329.63132 -329.63132 0.081196243 0.056008936 0.025960252 0.16161954 -329.63132 0 1642700 -329.63132 -329.63132 -0.53313947 -0.82821336 -0.10376683 -0.66743821 -329.63132 0 1642800 -329.63132 -329.63132 0.030469681 0.012860001 -0.0051448412 0.083693883 -329.63132 0 1642900 -329.63132 -329.63132 -0.00014786226 -0.0033298868 -0.0026631411 0.0055494411 -329.63132 0 1643000 -329.63132 -329.63132 8.3148113e-05 8.2463782e-05 8.9146244e-05 7.7834312e-05 -329.63132 0 1643100 -329.63132 -329.63132 -3.2272801e-07 3.6190087e-06 4.9295546e-07 -5.0801482e-06 -329.63132 0 1643200 -329.63132 -329.63132 -1.1711844e-09 -1.9865501e-08 2.4261563e-08 -7.9096149e-09 -329.63132 0 1643300 -329.63132 -329.63132 3.1983833e-10 3.886267e-09 -4.8740452e-11 -2.8780115e-09 -329.63132 0 1643313 -329.63132 -329.63132 -1.2733035e-09 -5.1524212e-09 1.7943429e-09 -4.6183205e-10 -329.63132 0 Loop time of 0.818263 on 1 procs for 828 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 = -329.631132122 -329.631321689 -329.631321689 Force two-norm initial, final = 0.222281 8.04368e-12 Force max component initial, final = 0.214165 6.401e-12 Final line search alpha, max atom move = 1 6.401e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68539 | 0.68539 | 0.68539 | 0.0 | 83.76 Neigh | 0.013134 | 0.013134 | 0.013134 | 0.0 | 1.61 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 2.77 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.12 Other | | 0.09592 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643313 -329.63088 -329.63088 0.98771258 1.3950073 -1.0982492 2.6663797 -329.63088 0 1643400 -329.63089 -329.63089 -0.83738982 -2.0876853 -0.60311084 0.17862674 -329.63089 0 1643500 -329.63089 -329.63089 -0.65925583 0.20522405 -1.7193183 -0.46367321 -329.63089 0 1643600 -329.63089 -329.63089 -0.36179888 -0.3079092 -0.91850108 0.14101364 -329.63089 0 1643700 -329.63089 -329.63089 -0.076916988 -0.054469212 -0.24615996 0.069878205 -329.63089 0 1643800 -329.63089 -329.63089 0.00016001699 0.0058458929 0.0040737762 -0.0094396181 -329.63089 0 1643900 -329.63089 -329.63089 -0.0012684075 -0.0002611358 6.0679578e-05 -0.0036047662 -329.63089 0 1643903 -329.63089 -329.63089 -0.025228218 -0.028903124 -0.034467224 -0.012314307 -329.63089 0 Loop time of 0.521228 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.630877255 -329.630890751 -329.630890751 Force two-norm initial, final = 0.0159299 5.80289e-05 Force max component initial, final = 0.00592925 4.28202e-05 Final line search alpha, max atom move = 1 4.28202e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44707 | 0.44707 | 0.44707 | 0.0 | 85.77 Neigh | 0.0044849 | 0.0044849 | 0.0044849 | 0.0 | 0.86 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 2.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.13 Other | | 0.05331 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1643903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643903 -329.6421 -329.6421 -59.332293 -10.575511 -0.20829472 -167.21307 -329.6421 0 1644000 -329.64227 -329.64227 0.27202065 -0.3195628 -0.15166979 1.2872945 -329.64227 0 1644100 -329.64227 -329.64227 -1.0272657 -1.9526245 -0.44985758 -0.67931512 -329.64227 0 1644200 -329.64227 -329.64227 0.057776658 0.065043206 0.053133252 0.055153516 -329.64227 0 1644272 -329.64227 -329.64227 0.030778119 0.024584549 0.044305878 0.023443931 -329.64227 0 Loop time of 0.415182 on 1 procs for 369 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 = -329.642097773 -329.642272123 -329.642272123 Force two-norm initial, final = 0.215355 7.25876e-05 Force max component initial, final = 0.207736 5.50394e-05 Final line search alpha, max atom move = 1 5.50394e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32982 | 0.32982 | 0.32982 | 0.0 | 79.44 Neigh | 0.012841 | 0.012841 | 0.012841 | 0.0 | 3.09 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 6.34 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.10 Other | | 0.04575 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1644272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644272 -329.66442 -329.66442 -104.06289 5.4476625 -0.18565473 -317.45068 -329.66442 0 1644300 -329.66501 -329.66501 -5.3180899 14.976719 -12.997553 -17.933436 -329.66501 0 1644400 -329.66504 -329.66504 2.8349495 1.5382526 1.9213543 5.0452415 -329.66504 0 1644500 -329.66504 -329.66504 0.11877633 0.025410526 0.049553491 0.28136497 -329.66504 0 1644600 -329.66504 -329.66504 -0.0093534842 0.099499524 0.033207939 -0.16076792 -329.66504 0 1644636 -329.66504 -329.66504 -0.024574865 -0.03181357 -0.021764156 -0.020146869 -329.66504 0 Loop time of 0.355103 on 1 procs for 364 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 = -329.664415977 -329.665043711 -329.665043711 Force two-norm initial, final = 0.407628 6.63961e-05 Force max component initial, final = 0.394361 3.95168e-05 Final line search alpha, max atom move = 1 3.95168e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28945 | 0.28945 | 0.28945 | 0.0 | 81.51 Neigh | 0.020476 | 0.020476 | 0.020476 | 0.0 | 5.77 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.12 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.12 Other | | 0.0336 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1644636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644636 -329.69719 -329.69719 -141.00579 37.460597 -2.7417313 -457.73625 -329.69719 0 1644700 -329.69851 -329.69851 -0.03462922 2.8510612 -1.6240106 -1.3309383 -329.69851 0 1644800 -329.69852 -329.69852 -1.2803349 -1.7555663 0.39135796 -2.4767962 -329.69852 0 1644900 -329.69853 -329.69853 -1.6763648 -1.155769 -1.1530532 -2.7202723 -329.69853 0 1645000 -329.69853 -329.69853 -0.020131952 -0.13393094 0.071224644 0.002310439 -329.69853 0 1645100 -329.69853 -329.69853 -0.0013269651 0.017059605 -0.025665063 0.0046245631 -329.69853 0 1645154 -329.69853 -329.69853 0.032740544 0.038401534 0.021383604 0.038436495 -329.69853 0 Loop time of 0.609745 on 1 procs for 518 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 = -329.697191454 -329.698528333 -329.698528333 Force two-norm initial, final = 0.589418 7.30587e-05 Force max component initial, final = 0.568579 4.77468e-05 Final line search alpha, max atom move = 1 4.77468e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50251 | 0.50251 | 0.50251 | 0.0 | 82.41 Neigh | 0.026471 | 0.026471 | 0.026471 | 0.0 | 4.34 Comm | 0.031805 | 0.031805 | 0.031805 | 0.0 | 5.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.04827 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645154 -329.73996 -329.73996 -183.29495 57.360703 -9.3931746 -597.85238 -329.73996 0 1645200 -329.74225 -329.74225 -3.1848926 -15.348527 6.0497657 -0.25591655 -329.74225 0 1645300 -329.74229 -329.74229 0.60665501 0.92505403 0.3612632 0.53364779 -329.74229 0 1645400 -329.74229 -329.74229 0.94724448 -0.14912635 0.7599234 2.2309364 -329.74229 0 1645500 -329.74229 -329.74229 0.56736626 0.90317332 1.0762082 -0.27728269 -329.74229 0 1645600 -329.74229 -329.74229 0.079609357 0.12070036 -0.014247724 0.13237543 -329.74229 0 1645700 -329.74229 -329.74229 -0.0052927732 0.020509959 -0.015228052 -0.021160226 -329.74229 0 1645776 -329.74229 -329.74229 0.0020092024 0.0036017036 0.0023243577 0.00010154594 -329.74229 0 Loop time of 0.70753 on 1 procs for 622 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 = -329.739957764 -329.742291296 -329.742291296 Force two-norm initial, final = 0.770602 6.89248e-06 Force max component initial, final = 0.742525 4.47207e-06 Final line search alpha, max atom move = 1 4.47207e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56987 | 0.56987 | 0.56987 | 0.0 | 80.54 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 4.10 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.62 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.08916 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645776 -329.79278 -329.79278 -238.87305 51.104342 -23.504907 -744.21859 -329.79278 0 1645800 -329.79621 -329.79621 0.98906408 6.4347762 12.221851 -15.689435 -329.79621 0 1645900 -329.79644 -329.79644 7.948693 12.663998 4.6349097 6.5471715 -329.79644 0 1646000 -329.79645 -329.79645 1.4958312 3.6529856 3.0598798 -2.2253719 -329.79645 0 1646100 -329.79645 -329.79645 -0.068655954 -0.093131139 0.12977426 -0.24261098 -329.79645 0 1646200 -329.79645 -329.79645 0.016209454 -0.014687592 0.047251375 0.016064579 -329.79645 0 1646300 -329.79645 -329.79645 0.0010489709 0.0022034027 0.0033936306 -0.0024501204 -329.79645 0 1646400 -329.79645 -329.79645 -2.7151058e-07 -1.5614223e-06 -1.0626028e-07 8.5315084e-07 -329.79645 0 1646478 -329.79645 -329.79645 1.9321667e-07 1.9368884e-07 1.6071188e-07 2.2524928e-07 -329.79645 0 Loop time of 0.654843 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792778667 -329.796448037 -329.796448037 Force two-norm initial, final = 0.957034 5.86529e-10 Force max component initial, final = 0.924152 2.79739e-10 Final line search alpha, max atom move = 1 2.79739e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5326 | 0.5326 | 0.5326 | 0.0 | 81.33 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 5.49 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 3.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06438 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646478 -329.85621 -329.85621 -297.39236 30.834312 -37.944276 -885.06712 -329.85621 0 1646500 -329.86112 -329.86112 0.58367908 -7.8465361 -20.268422 29.865995 -329.86112 0 1646600 -329.86154 -329.86154 2.8910141 3.4203362 1.9315099 3.3211963 -329.86154 0 1646700 -329.86155 -329.86155 0.2313799 0.70340772 -0.22419236 0.21492433 -329.86155 0 1646800 -329.86155 -329.86155 0.23284839 0.044425255 0.59205925 0.062060652 -329.86155 0 1646900 -329.86155 -329.86155 -0.038539916 -0.18324712 -0.047087394 0.11471477 -329.86155 0 1647000 -329.86155 -329.86155 -0.05869148 -0.025674571 -5.8331154e-05 -0.15034154 -329.86155 0 1647100 -329.86155 -329.86155 0.040176953 0.065005852 -0.10618526 0.16171026 -329.86155 0 1647200 -329.86155 -329.86155 0.0044253532 -0.015487484 0.022862986 0.0059005576 -329.86155 0 1647300 -329.86155 -329.86155 0.0006989499 -0.00021156097 0.0015090563 0.00079935439 -329.86155 0 1647307 -329.86155 -329.86155 -0.00047346624 -0.00049392295 -0.00041013659 -0.00051633919 -329.86155 0 Loop time of 0.775197 on 1 procs for 829 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856210534 -329.861547296 -329.861547296 Force two-norm initial, final = 1.13646 1.38349e-06 Force max component initial, final = 1.09881 6.4111e-07 Final line search alpha, max atom move = 1 6.4111e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62614 | 0.62614 | 0.62614 | 0.0 | 80.77 Neigh | 0.033941 | 0.033941 | 0.033941 | 0.0 | 4.38 Comm | 0.039388 | 0.039388 | 0.039388 | 0.0 | 5.08 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.11 Other | | 0.07466 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647307 -329.93073 -329.93073 -345.05609 13.377329 -45.913292 -1002.6323 -329.93073 0 1647400 -329.9378 -329.9378 4.661284 0.44145912 -14.00223 27.544623 -329.9378 0 1647500 -329.93783 -329.93783 0.24895038 -0.120327 0.4230413 0.44413682 -329.93783 0 1647600 -329.93783 -329.93783 0.99740732 2.0495771 1.7638464 -0.82120158 -329.93783 0 1647700 -329.93783 -329.93783 0.018802775 -0.25342586 -0.21128062 0.52111481 -329.93783 0 1647800 -329.93783 -329.93783 0.028518226 0.033805956 0.0090533044 0.042695418 -329.93783 0 1647900 -329.93783 -329.93783 -8.1757521e-05 -8.0745249e-05 -7.389092e-05 -9.0636395e-05 -329.93783 0 1648000 -329.93783 -329.93783 1.5051909e-05 5.2520991e-06 2.1166991e-05 1.8736636e-05 -329.93783 0 1648096 -329.93783 -329.93783 2.12446e-09 -3.6353748e-08 3.4025213e-08 8.7019153e-09 -329.93783 0 Loop time of 0.723545 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.930731938 -329.937826496 -329.937826496 Force two-norm initial, final = 1.2874 6.37849e-11 Force max component initial, final = 1.24441 4.50981e-11 Final line search alpha, max atom move = 1 4.50981e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59434 | 0.59434 | 0.59434 | 0.0 | 82.14 Neigh | 0.033454 | 0.033454 | 0.033454 | 0.0 | 4.62 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 3.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.12 Other | | 0.07178 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648096 -330.01535 -330.01535 -376.91667 1.6932032 -48.841832 -1083.6014 -330.01535 0 1648100 -330.01793 -330.01793 -1006.0448 -1495.024 -1244.8458 -278.26462 -330.01793 0 1648200 -330.02389 -330.02389 0.40943536 1.3603457 4.0558521 -4.1878918 -330.02389 0 1648300 -330.02393 -330.02393 -0.52545074 -2.6582542 0.60994844 0.47195356 -330.02393 0 1648400 -330.02394 -330.02394 -0.27562672 -0.27158541 -0.62415062 0.068855869 -330.02394 0 1648500 -330.02394 -330.02394 0.10996747 0.078777858 0.14729475 0.10382979 -330.02394 0 1648600 -330.02394 -330.02394 0.0058228534 0.0064022323 0.015827564 -0.0047612361 -330.02394 0 1648700 -330.02394 -330.02394 1.9085204e-05 1.1203102e-05 6.2841565e-05 -1.6789054e-05 -330.02394 0 1648800 -330.02394 -330.02394 -7.7412889e-08 -1.462165e-06 3.9391485e-06 -2.7092222e-06 -330.02394 0 1648848 -330.02394 -330.02394 -2.7965034e-09 -3.1987115e-08 1.1815736e-08 1.1781869e-08 -330.02394 0 Loop time of 0.725428 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.015351389 -330.023935169 -330.023935169 Force two-norm initial, final = 1.39237 2.22649e-10 Force max component initial, final = 1.34447 4.2715e-11 Final line search alpha, max atom move = 1 4.2715e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58349 | 0.58349 | 0.58349 | 0.0 | 80.43 Neigh | 0.046557 | 0.046557 | 0.046557 | 0.0 | 6.42 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 3.23 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.07088 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648848 -330.10687 -330.10687 -384.52002 -5.2889224 -36.769728 -1111.5014 -330.10687 0 1648900 -330.11629 -330.11629 -7.9455556 -14.422945 -18.973444 9.5597218 -330.11629 0 1649000 -330.11643 -330.11643 -1.9611026 4.9002766 -2.957905 -7.8256793 -330.11643 0 1649100 -330.11644 -330.11644 -0.82422716 -2.3404516 0.3504903 -0.4827202 -330.11644 0 1649200 -330.11644 -330.11644 -0.12867706 0.061714056 0.00084596747 -0.4485912 -330.11644 0 1649300 -330.11644 -330.11644 -0.16440763 -0.18016663 0.051340112 -0.36439635 -330.11644 0 1649400 -330.11644 -330.11644 -0.19451127 0.0068592194 -0.38900489 -0.20138813 -330.11644 0 1649500 -330.11644 -330.11644 -0.053283983 0.023196173 -0.13798089 -0.045067231 -330.11644 0 1649600 -330.11644 -330.11644 0.025372303 -0.032807695 0.067755785 0.04116882 -330.11644 0 1649700 -330.11644 -330.11644 0.00029724775 0.00035528134 0.00029821219 0.00023824973 -330.11644 0 1649800 -330.11644 -330.11644 -6.2361453e-08 9.8804532e-08 -3.2440873e-06 2.9581984e-06 -330.11644 0 1649900 -330.11644 -330.11644 -7.2975029e-07 -4.4545613e-06 1.5141048e-06 7.5120557e-07 -330.11644 0 1649977 -330.11644 -330.11644 -2.9381566e-08 -2.6191655e-08 -2.5667134e-08 -3.6285908e-08 -330.11644 0 Loop time of 1.05286 on 1 procs for 1129 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 = -330.106866262 -330.116437189 -330.116437189 Force two-norm initial, final = 1.43022 7.34897e-11 Force max component initial, final = 1.37861 4.50156e-11 Final line search alpha, max atom move = 1 4.50156e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87429 | 0.87429 | 0.87429 | 0.0 | 83.04 Neigh | 0.03702 | 0.03702 | 0.03702 | 0.0 | 3.52 Comm | 0.032573 | 0.032573 | 0.032573 | 0.0 | 3.09 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.12 Other | | 0.1075 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649977 -330.20024 -330.20024 -387.38379 -38.38032 -28.104838 -1095.6662 -330.20024 0 1650000 -330.20955 -330.20955 144.2478 212.78132 185.77637 34.185706 -330.20955 0 1650100 -330.21016 -330.21016 0.39779244 18.914661 -13.601538 -4.1197455 -330.21016 0 1650200 -330.21018 -330.21018 2.2713651 2.7884612 4.5830008 -0.55736665 -330.21018 0 1650300 -330.21018 -330.21018 1.066305 -0.40239413 2.1349424 1.4663668 -330.21018 0 1650400 -330.21018 -330.21018 0.025218572 0.029849735 0.012588048 0.033217932 -330.21018 0 1650500 -330.21018 -330.21018 0.017678098 0.032276744 0.011172576 0.0095849746 -330.21018 0 1650600 -330.21018 -330.21018 0.003601752 0.0067750391 0.0018306643 0.0021995525 -330.21018 0 1650700 -330.21018 -330.21018 -7.0063551e-07 -8.8571477e-07 -5.0625499e-07 -7.0993678e-07 -330.21018 0 1650751 -330.21018 -330.21018 5.1455504e-09 -6.260858e-08 -1.7216229e-07 2.5020752e-07 -330.21018 0 Loop time of 0.724386 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.20023585 -330.210177537 -330.210177537 Force two-norm initial, final = 1.41263 3.91114e-10 Force max component initial, final = 1.35851 3.10306e-10 Final line search alpha, max atom move = 1 3.10306e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5849 | 0.5849 | 0.5849 | 0.0 | 80.74 Neigh | 0.043027 | 0.043027 | 0.043027 | 0.0 | 5.94 Comm | 0.023356 | 0.023356 | 0.023356 | 0.0 | 3.22 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.12 Other | | 0.07208 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650751 -330.28937 -330.28937 -370.29349 -81.769213 -8.2875526 -1020.8237 -330.28937 0 1650800 -330.29842 -330.29842 -23.098159 -16.834855 -32.031701 -20.42792 -330.29842 0 1650900 -330.29871 -330.29871 4.2826039 2.7693212 6.4836895 3.5948012 -330.29871 0 1651000 -330.29872 -330.29872 0.41688969 0.20165556 0.11857728 0.93043623 -330.29872 0 1651100 -330.29872 -330.29872 0.20938199 -0.040682705 0.40182198 0.26700669 -330.29872 0 1651200 -330.29872 -330.29872 -0.020660211 -0.0077519164 -0.040942693 -0.013286024 -330.29872 0 1651300 -330.29872 -330.29872 -0.0046710132 0.016489593 -0.019335665 -0.011166968 -330.29872 0 1651400 -330.29872 -330.29872 -0.00080165701 -0.00026653124 -0.0017640187 -0.00037442113 -330.29872 0 1651500 -330.29872 -330.29872 -3.7269213e-08 -4.3028742e-07 -7.5299825e-07 1.071478e-06 -330.29872 0 1651590 -330.29872 -330.29872 1.3857055e-08 1.298924e-08 1.2317224e-08 1.6264701e-08 -330.29872 0 Loop time of 0.801136 on 1 procs for 839 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 = -330.289373679 -330.298722937 -330.298722937 Force two-norm initial, final = 1.32112 3.22363e-11 Force max component initial, final = 1.2653 2.01651e-11 Final line search alpha, max atom move = 1 2.01651e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64013 | 0.64013 | 0.64013 | 0.0 | 79.90 Neigh | 0.056562 | 0.056562 | 0.056562 | 0.0 | 7.06 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 3.27 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.12 Other | | 0.07711 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651590 -330.36685 -330.36685 -320.36038 -120.63482 25.19464 -865.64095 -330.36685 0 1651600 -330.37279 -330.37279 -265.54295 -322.78605 -524.28537 50.442582 -330.37279 0 1651700 -330.3743 -330.3743 -6.6733555 5.758214 -21.41597 -4.3623106 -330.3743 0 1651800 -330.37431 -330.37431 -0.39671965 -0.9486324 -0.59488458 0.35335804 -330.37431 0 1651900 -330.37431 -330.37431 0.35158835 -0.33984056 1.0349394 0.3596662 -330.37431 0 1652000 -330.37431 -330.37431 -0.020504554 -0.0023569093 -0.027537364 -0.03161939 -330.37431 0 1652100 -330.37431 -330.37431 -0.00059191917 0.00027066323 0.0012595454 -0.0033059662 -330.37431 0 1652122 -330.37431 -330.37431 -0.0038032684 -0.0030782476 -0.0026007329 -0.0057308247 -330.37431 0 Loop time of 0.50978 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366847304 -330.374307689 -330.374307689 Force two-norm initial, final = 1.12911 8.79924e-06 Force max component initial, final = 1.07263 7.10292e-06 Final line search alpha, max atom move = 1 7.10292e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40934 | 0.40934 | 0.40934 | 0.0 | 80.30 Neigh | 0.033674 | 0.033674 | 0.033674 | 0.0 | 6.61 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.26 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04943 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1652122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652122 -330.42448 -330.42448 -226.08455 -141.25437 67.485662 -604.48494 -330.42448 0 1652200 -330.42865 -330.42865 5.9010647 3.4371195 2.4320868 11.833988 -330.42865 0 1652300 -330.42872 -330.42872 -1.3513307 1.045012 -3.7282073 -1.3707968 -330.42872 0 1652400 -330.42872 -330.42872 -0.45620577 -0.50353827 -0.3213561 -0.54372293 -330.42872 0 1652500 -330.42872 -330.42872 0.040179272 0.07385462 0.055653088 -0.0089698924 -330.42872 0 1652600 -330.42872 -330.42872 -0.0093206864 -0.06797343 -0.016441035 0.056452405 -330.42872 0 1652700 -330.42872 -330.42872 0.11190822 0.13593997 0.13871906 0.061065621 -330.42872 0 1652800 -330.42872 -330.42872 -0.021617839 -0.022842192 -0.0037594456 -0.038251878 -330.42872 0 1652900 -330.42872 -330.42872 0.0032124902 -0.010466259 0.023065017 -0.0029612873 -330.42872 0 1653000 -330.42872 -330.42872 5.3727478e-05 0.0001074871 -0.00024379317 0.0002974885 -330.42872 0 1653014 -330.42872 -330.42872 6.9065628e-05 -8.6954372e-05 0.0010367308 -0.00074257953 -330.42872 0 Loop time of 0.809742 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424482614 -330.428720153 -330.428720153 Force two-norm initial, final = 0.806466 1.59835e-06 Force max component initial, final = 0.748825 1.2838e-06 Final line search alpha, max atom move = 1 1.2838e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66469 | 0.66469 | 0.66469 | 0.0 | 82.09 Neigh | 0.037962 | 0.037962 | 0.037962 | 0.0 | 4.69 Comm | 0.02583 | 0.02583 | 0.02583 | 0.0 | 3.19 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.12 Other | | 0.08007 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653014 -330.45618 -330.45618 -91.23866 -133.75463 114.82336 -254.78471 -330.45618 0 1653100 -330.45713 -330.45713 17.428952 21.143698 26.051457 5.0917019 -330.45713 0 1653200 -330.45715 -330.45715 1.6516284 -0.097819272 3.6022638 1.4504406 -330.45715 0 1653300 -330.45715 -330.45715 -0.21259744 -0.2581026 -0.47502013 0.095330406 -330.45715 0 1653400 -330.45715 -330.45715 -1.2458723 -1.068696 -1.1028492 -1.5660716 -330.45715 0 1653500 -330.45715 -330.45715 -0.043733306 -0.060391468 0.024906265 -0.095714714 -330.45715 0 1653600 -330.45715 -330.45715 0.00012263924 0.00029636639 0.00061918477 -0.00054763343 -330.45715 0 1653700 -330.45715 -330.45715 -8.7807253e-05 -0.00014480044 -0.00010152882 -1.7092504e-05 -330.45715 0 1653800 -330.45715 -330.45715 -5.7426397e-07 -4.955986e-07 -4.866892e-07 -7.4050409e-07 -330.45715 0 1653860 -330.45715 -330.45715 -1.8698275e-08 -1.9597034e-08 -1.2606642e-08 -2.3891148e-08 -330.45715 0 Loop time of 0.80781 on 1 procs for 846 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 = -330.456181679 -330.457150229 -330.457150229 Force two-norm initial, final = 0.397856 4.56357e-11 Force max component initial, final = 0.315555 2.95926e-11 Final line search alpha, max atom move = 1 2.95926e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6646 | 0.6646 | 0.6646 | 0.0 | 82.27 Neigh | 0.033477 | 0.033477 | 0.033477 | 0.0 | 4.14 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 3.67 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.12 Other | | 0.07896 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1653860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653860 -330.46013 -330.46013 52.064955 -129.2178 172.24035 113.17232 -330.46013 0 1653900 -330.46037 -330.46037 -9.4980514 9.4701335 -24.246577 -13.71771 -330.46037 0 1654000 -330.46037 -330.46037 -1.0109129 -0.021646491 -2.7301838 -0.28090845 -330.46037 0 1654100 -330.46037 -330.46037 -0.94174615 -1.0085637 -1.1657757 -0.6508991 -330.46037 0 1654200 -330.46037 -330.46037 -0.010039157 -0.34049231 -1.5702259 1.8806007 -330.46037 0 1654300 -330.46037 -330.46037 -0.084833151 -0.14067619 -0.077051321 -0.036771939 -330.46037 0 1654400 -330.46037 -330.46037 -0.008136359 -0.01263872 -0.0077257682 -0.0040445894 -330.46037 0 1654500 -330.46037 -330.46037 -0.0021341688 -0.0020717774 -0.0070636591 0.0027329302 -330.46037 0 1654600 -330.46037 -330.46037 -1.8736519e-05 -0.00037168733 0.00025934571 5.6132061e-05 -330.46037 0 1654700 -330.46037 -330.46037 -2.5943773e-09 -1.0195367e-07 4.5245919e-08 4.8924618e-08 -330.46037 0 1654716 -330.46037 -330.46037 -2.1205781e-08 -1.6980943e-08 -3.0598312e-08 -1.6038088e-08 -330.46037 0 Loop time of 0.776765 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 = -330.460134121 -330.460374413 -330.460374413 Force two-norm initial, final = 0.306165 4.98569e-11 Force max component initial, final = 0.213303 3.7887e-11 Final line search alpha, max atom move = 1 3.7887e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65952 | 0.65952 | 0.65952 | 0.0 | 84.91 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 1.45 Comm | 0.023811 | 0.023811 | 0.023811 | 0.0 | 3.07 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.13 Other | | 0.08091 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1654716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654716 -330.43979 -330.43979 160.91774 -144.67342 219.56268 407.86396 -330.43979 0 1654800 -330.44126 -330.44126 -6.8781628 -5.3000184 -5.646302 -9.688168 -330.44126 0 1654900 -330.44126 -330.44126 -0.042376664 -0.018461527 -0.16827152 0.059603057 -330.44126 0 1654994 -330.44126 -330.44126 0.12553655 0.10256409 0.13109727 0.14294829 -330.44126 0 Loop time of 0.319238 on 1 procs for 278 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439788415 -330.441264653 -330.441264653 Force two-norm initial, final = 0.619887 0.000273908 Force max component initial, final = 0.505121 0.000177015 Final line search alpha, max atom move = 1 0.000177015 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2581 | 0.2581 | 0.2581 | 0.0 | 80.85 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 7.03 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 3.15 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.11 Other | | 0.02822 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1654994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654994 -330.40331 -330.40331 209.42717 -164.53639 231.23804 561.57986 -330.40331 0 1655000 -330.40514 -330.40514 12.049586 161.92501 -20.243684 -105.53257 -330.40514 0 1655100 -330.40586 -330.40586 -5.1651207 -9.6450083 1.2817254 -7.1320792 -330.40586 0 1655200 -330.40588 -330.40588 0.056859591 -0.39576453 0.4884417 0.077901602 -330.40588 0 1655300 -330.40588 -330.40588 -2.4660477e-05 0.003342046 0.0028798779 -0.0062959053 -330.40588 0 1655400 -330.40588 -330.40588 -0.0085696317 -0.0031772563 -0.0012387436 -0.021292895 -330.40588 0 1655402 -330.40588 -330.40588 -5.2616254e-05 -0.00014942198 -8.4139845e-05 7.571306e-05 -330.40588 0 Loop time of 0.405916 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 = -330.403310506 -330.405883312 -330.405883312 Force two-norm initial, final = 0.806729 2.28922e-06 Force max component initial, final = 0.695567 6.19739e-07 Final line search alpha, max atom move = 1 6.19739e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32003 | 0.32003 | 0.32003 | 0.0 | 78.84 Neigh | 0.032302 | 0.032302 | 0.032302 | 0.0 | 7.96 Comm | 0.013481 | 0.013481 | 0.013481 | 0.0 | 3.32 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.03949 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1655402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655402 -330.44464 -330.44464 -170.20121 -33.860345 -3.8082514 -472.93504 -330.44464 0 1655500 -330.44676 -330.44676 -0.66833186 -0.91815976 -0.27953052 -0.80730531 -330.44676 0 1655600 -330.44677 -330.44677 -2.1837964 -1.312498 -2.2952751 -2.9436161 -330.44677 0 1655700 -330.44677 -330.44677 0.20181052 0.41170572 0.50953525 -0.31580941 -330.44677 0 1655800 -330.44677 -330.44677 0.074522395 0.071867309 0.048759812 0.10294006 -330.44677 0 1655880 -330.44677 -330.44677 0.0058788145 0.0033627255 -0.0021399841 0.016413702 -330.44677 0 Loop time of 0.567954 on 1 procs for 478 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.444635769 -330.446765595 -330.446765595 Force two-norm initial, final = 0.613255 2.48217e-05 Force max component initial, final = 0.585853 2.03358e-05 Final line search alpha, max atom move = 1 2.03358e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4554 | 0.4554 | 0.4554 | 0.0 | 80.18 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 5.05 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 3.89 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.06117 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1655880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655880 -330.40409 -330.40409 198.22927 -186.30832 236.56402 544.43211 -330.40409 0 1655900 -330.40639 -330.40639 3.7238198 -0.98516286 9.7687991 2.3878233 -330.40639 0 1656000 -330.40654 -330.40654 0.085035614 0.036146505 0.063352699 0.15560764 -330.40654 0 1656100 -330.40654 -330.40654 0.72334063 0.74100275 0.84873042 0.58028873 -330.40654 0 1656200 -330.40654 -330.40654 0.0036429261 0.020803472 -0.008850636 -0.0010240576 -330.40654 0 1656300 -330.40654 -330.40654 0.00053295635 0.00052436377 0.0002977037 0.00077680157 -330.40654 0 1656400 -330.40654 -330.40654 1.5117743e-05 5.2327255e-06 1.823284e-05 2.1887662e-05 -330.40654 0 1656500 -330.40654 -330.40654 5.0687372e-09 1.6051635e-08 -5.1275801e-09 4.2821563e-09 -330.40654 0 1656600 -330.40654 -330.40654 -1.7024748e-08 -1.6542553e-08 -1.7485749e-08 -1.704594e-08 -330.40654 0 1656622 -330.40654 -330.40654 -4.5255909e-09 -2.7658812e-09 -4.5239716e-09 -6.2869199e-09 -330.40654 0 Loop time of 0.70583 on 1 procs for 742 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 = -330.404087986 -330.406536933 -330.406536933 Force two-norm initial, final = 0.796983 1.09894e-11 Force max component initial, final = 0.674335 7.78582e-12 Final line search alpha, max atom move = 1 7.78582e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58527 | 0.58527 | 0.58527 | 0.0 | 82.92 Neigh | 0.029313 | 0.029313 | 0.029313 | 0.0 | 4.15 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 3.10 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.11 Other | | 0.06841 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1656622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656622 -330.35924 -330.35924 197.12494 -174.09731 214.16939 551.30275 -330.35924 0 1656700 -330.36161 -330.36161 -0.90025849 0.19593633 -0.12638849 -2.7703233 -330.36161 0 1656800 -330.36163 -330.36163 -0.87154625 -0.58096459 0.20093 -2.2346042 -330.36163 0 1656900 -330.36163 -330.36163 -0.67202626 -1.0814815 0.47195106 -1.4065483 -330.36163 0 1657000 -330.36163 -330.36163 -0.18197538 -0.29875379 -0.15548387 -0.091688477 -330.36163 0 1657086 -330.36163 -330.36163 0.026552605 0.013808676 0.02885767 0.036991469 -330.36163 0 Loop time of 0.426485 on 1 procs for 464 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 = -330.359235685 -330.361626009 -330.361626009 Force two-norm initial, final = 0.790645 6.97206e-05 Force max component initial, final = 0.682934 4.58167e-05 Final line search alpha, max atom move = 1 4.58167e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34268 | 0.34268 | 0.34268 | 0.0 | 80.35 Neigh | 0.028367 | 0.028367 | 0.028367 | 0.0 | 6.65 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.27 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.11 Other | | 0.04094 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1657086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657086 -330.31532 -330.31532 183.5766 -139.76861 182.91373 507.58468 -330.31532 0 1657100 -330.31711 -330.31711 23.146325 11.014702 36.157656 22.266615 -330.31711 0 1657200 -330.31731 -330.31731 -0.69180807 -0.19283067 -0.31491273 -1.5676808 -330.31731 0 1657300 -330.31732 -330.31732 0.84040243 1.2060797 1.3209162 -0.0057886182 -330.31732 0 1657400 -330.31732 -330.31732 0.15231509 0.021457208 0.24861284 0.18687521 -330.31732 0 1657500 -330.31732 -330.31732 0.028052752 0.0026898922 0.0358729 0.045595463 -330.31732 0 1657557 -330.31732 -330.31732 -0.0035136485 -0.0061553274 -0.0012395635 -0.0031460545 -330.31732 0 Loop time of 0.461686 on 1 procs for 471 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 = -330.315322735 -330.317315526 -330.317315526 Force two-norm initial, final = 0.715502 1.14056e-05 Force max component initial, final = 0.628854 7.62844e-06 Final line search alpha, max atom move = 1 7.62844e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37586 | 0.37586 | 0.37586 | 0.0 | 81.41 Neigh | 0.022002 | 0.022002 | 0.022002 | 0.0 | 4.77 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.06 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.11 Other | | 0.04908 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657557 -330.27647 -330.27647 163.19133 -85.091353 146.15708 428.50825 -330.27647 0 1657600 -330.27786 -330.27786 -0.46155634 17.475411 -9.8789372 -8.981143 -330.27786 0 1657700 -330.27789 -330.27789 -0.29148988 -0.17932518 -0.81979826 0.12465381 -330.27789 0 1657800 -330.27789 -330.27789 -0.33492562 -0.68255967 -0.022532222 -0.29968498 -330.27789 0 1657900 -330.27789 -330.27789 -0.26874406 -0.4347631 -0.54675396 0.17528487 -330.27789 0 1658000 -330.27789 -330.27789 -0.27697853 0.21759664 -0.78120077 -0.26733145 -330.27789 0 1658100 -330.27789 -330.27789 -0.021230692 -0.022929788 0.0031848427 -0.04394713 -330.27789 0 1658176 -330.27789 -330.27789 -0.0031763238 -0.0067555723 -0.0019914729 -0.00078192626 -330.27789 0 Loop time of 0.565323 on 1 procs for 619 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 = -330.276467474 -330.27789343 -330.27789343 Force two-norm initial, final = 0.592445 1.03817e-05 Force max component initial, final = 0.530949 8.37262e-06 Final line search alpha, max atom move = 1 8.37262e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47494 | 0.47494 | 0.47494 | 0.0 | 84.01 Neigh | 0.015167 | 0.015167 | 0.015167 | 0.0 | 2.68 Comm | 0.017366 | 0.017366 | 0.017366 | 0.0 | 3.07 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.13 Other | | 0.05701 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1658176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658176 -330.24581 -330.24581 136.37293 -24.650029 107.33177 326.43704 -330.24581 0 1658200 -330.24661 -330.24661 -1.7081256 45.821215 -37.031768 -13.913823 -330.24661 0 1658300 -330.24665 -330.24665 -0.077051647 -0.19789295 0.2159745 -0.24923649 -330.24665 0 1658400 -330.24665 -330.24665 -0.10168861 -0.34910018 -0.12753813 0.17157248 -330.24665 0 1658500 -330.24665 -330.24665 -0.017369709 -0.078331827 0.00034453601 0.025878165 -330.24665 0 1658600 -330.24665 -330.24665 0.035580382 0.057261075 -0.037846927 0.087326998 -330.24665 0 1658700 -330.24665 -330.24665 0.0038612675 -0.0095366438 0.01544083 0.0056796162 -330.24665 0 1658800 -330.24665 -330.24665 0.00015506395 0.0003171971 -0.00020322536 0.00035122011 -330.24665 0 1658900 -330.24665 -330.24665 0.00029238662 0.00030075688 0.00048353841 9.2864552e-05 -330.24665 0 1659000 -330.24665 -330.24665 9.8631362e-08 5.2054269e-09 8.1537523e-08 2.0915114e-07 -330.24665 0 1659096 -330.24665 -330.24665 8.3185239e-09 1.5047486e-08 3.2608201e-08 -2.2700116e-08 -330.24665 0 Loop time of 0.943981 on 1 procs for 920 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 = -330.245813218 -330.246648669 -330.246648669 Force two-norm initial, final = 0.443945 5.37942e-11 Force max component initial, final = 0.404523 4.04119e-11 Final line search alpha, max atom move = 1 4.04119e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79091 | 0.79091 | 0.79091 | 0.0 | 83.78 Neigh | 0.02485 | 0.02485 | 0.02485 | 0.0 | 2.63 Comm | 0.026125 | 0.026125 | 0.026125 | 0.0 | 2.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.11 Other | | 0.1009 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 1659096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659096 -330.22538 -330.22538 93.401861 11.495977 64.673813 204.03579 -330.22538 0 1659100 -330.22554 -330.22554 -113.38309 -98.11346 -325.94469 83.908886 -330.22554 0 1659200 -330.22572 -330.22572 5.9168248 7.6087386 2.8982403 7.2434955 -330.22572 0 1659300 -330.22572 -330.22572 0.35319288 0.067380968 0.58997284 0.40222484 -330.22572 0 1659400 -330.22572 -330.22572 0.071434265 -0.0017313212 0.14459027 0.071443847 -330.22572 0 1659500 -330.22572 -330.22572 0.0072638778 0.01031851 0.0094283357 0.0020447882 -330.22572 0 1659600 -330.22572 -330.22572 3.1216048e-05 7.163872e-05 9.7409936e-05 -7.5400513e-05 -330.22572 0 1659700 -330.22572 -330.22572 7.3345574e-05 8.1866661e-05 -4.1793958e-05 0.00017996402 -330.22572 0 1659800 -330.22572 -330.22572 2.0609568e-07 -1.1181501e-05 -2.7126712e-06 1.4512459e-05 -330.22572 0 1659892 -330.22572 -330.22572 -6.7366422e-09 -6.0970794e-09 -6.6733627e-09 -7.4394843e-09 -330.22572 0 Loop time of 0.725948 on 1 procs for 796 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 = -330.22538141 -330.225720986 -330.225720986 Force two-norm initial, final = 0.27693 1.79994e-11 Force max component initial, final = 0.252868 9.21993e-12 Final line search alpha, max atom move = 1 9.21993e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61461 | 0.61461 | 0.61461 | 0.0 | 84.66 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 1.98 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 3.04 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.13 Other | | 0.0738 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1659892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659892 -330.21609 -330.21609 29.967312 7.5067822 18.594997 63.800155 -330.21609 0 1659900 -330.21613 -330.21613 20.269105 11.50501 34.79036 14.511946 -330.21613 0 1660000 -330.21614 -330.21614 -0.4528722 0.10467303 -0.70865172 -0.7546379 -330.21614 0 1660100 -330.21614 -330.21614 -0.7157808 1.0022064 -1.1894225 -1.9601263 -330.21614 0 1660200 -330.21614 -330.21614 -0.034313979 -0.043974736 -0.067103328 0.0081361276 -330.21614 0 1660300 -330.21614 -330.21614 -0.090713842 -0.053187367 -0.092423949 -0.12653021 -330.21614 0 1660400 -330.21614 -330.21614 -0.00017496493 -6.2757514e-05 -0.00093915978 0.0004770225 -330.21614 0 1660500 -330.21614 -330.21614 6.8371932e-06 -1.0218067e-05 -8.4721055e-06 3.9201752e-05 -330.21614 0 1660600 -330.21614 -330.21614 1.1369436e-08 -1.0684196e-06 -2.8038432e-07 1.3829122e-06 -330.21614 0 1660682 -330.21614 -330.21614 9.4717208e-09 7.8482375e-09 1.1280855e-08 9.28607e-09 -330.21614 0 Loop time of 1.24294 on 1 procs for 790 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 = -330.216088755 -330.216137668 -330.216137668 Force two-norm initial, final = 0.0883828 2.25473e-11 Force max component initial, final = 0.0790752 1.39821e-11 Final line search alpha, max atom move = 1 1.39821e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 88.15 Neigh | 0.010793 | 0.010793 | 0.010793 | 0.0 | 0.87 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 1.56 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.07 Other | | 0.1162 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1660682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660682 -330.21814 -330.21814 -43.051681 -19.142943 -28.456447 -81.555655 -330.21814 0 1660700 -330.21819 -330.21819 1.2913361 1.8290439 0.91738118 1.1275834 -330.21819 0 1660800 -330.2182 -330.2182 -0.0052227004 -0.018341634 -0.10851506 0.11118859 -330.2182 0 1660900 -330.2182 -330.2182 0.059459046 0.089802378 0.012114218 0.076460543 -330.2182 0 1661000 -330.2182 -330.2182 0.026552781 0.023109576 0.030010494 0.026538274 -330.2182 0 1661100 -330.2182 -330.2182 0.0059172297 0.0052719837 0.027323293 -0.014843588 -330.2182 0 1661141 -330.2182 -330.2182 -0.012830198 -0.017709518 -0.010380914 -0.010400162 -330.2182 0 Loop time of 0.340785 on 1 procs for 459 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 = -330.218144552 -330.21819843 -330.21819843 Force two-norm initial, final = 0.113435 2.94566e-05 Force max component initial, final = 0.101084 2.19494e-05 Final line search alpha, max atom move = 1 2.19494e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28944 | 0.28944 | 0.28944 | 0.0 | 84.93 Neigh | 0.0088782 | 0.0088782 | 0.0088782 | 0.0 | 2.61 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 3.01 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.12 Other | | 0.0317 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1661141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661141 -330.23142 -330.23142 -104.63396 -26.963419 -72.477949 -214.4605 -330.23142 0 1661200 -330.23176 -330.23176 4.1782128 -1.5074143 6.3090467 7.7330062 -330.23176 0 1661300 -330.23176 -330.23176 -0.51748906 -0.47100446 0.60529051 -1.6867532 -330.23176 0 1661400 -330.23176 -330.23176 -0.3927815 -0.030242541 -0.89479109 -0.25331087 -330.23176 0 1661500 -330.23176 -330.23176 0.24729221 0.27559437 0.23901199 0.22727026 -330.23176 0 1661600 -330.23176 -330.23176 0.011489629 -0.0115696 0.041769605 0.004268883 -330.23176 0 1661700 -330.23176 -330.23176 4.3413622e-05 1.3925181e-05 2.3396996e-05 9.2918688e-05 -330.23176 0 1661800 -330.23176 -330.23176 1.1224256e-06 -8.2308065e-06 1.2225053e-05 -6.2696938e-07 -330.23176 0 1661853 -330.23176 -330.23176 5.4435996e-08 4.1659379e-07 4.9755701e-07 -7.508428e-07 -330.23176 0 Loop time of 0.602527 on 1 procs for 712 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 = -330.23141708 -330.231762201 -330.231762201 Force two-norm initial, final = 0.292142 2.53897e-09 Force max component initial, final = 0.265803 9.306e-10 Final line search alpha, max atom move = 1 9.306e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5058 | 0.5058 | 0.5058 | 0.0 | 83.95 Neigh | 0.013498 | 0.013498 | 0.013498 | 0.0 | 2.24 Comm | 0.015871 | 0.015871 | 0.015871 | 0.0 | 2.63 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.11 Other | | 0.06654 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661853 -330.2552 -330.2552 -145.87309 3.4917002 -111.63203 -329.47893 -330.2552 0 1661900 -330.25602 -330.25602 6.377559 6.2649402 6.1736796 6.6940573 -330.25602 0 1662000 -330.25604 -330.25604 -0.7275321 -1.500307 -0.73391792 0.051628668 -330.25604 0 1662100 -330.25604 -330.25604 -0.3973481 0.04649226 -0.67479913 -0.56373744 -330.25604 0 1662200 -330.25604 -330.25604 -0.26650169 0.039860768 -0.36974585 -0.46961999 -330.25604 0 1662300 -330.25604 -330.25604 0.011579719 -0.059650347 -0.07539189 0.16978139 -330.25604 0 1662400 -330.25604 -330.25604 0.02337098 0.018102272 0.02482119 0.027189479 -330.25604 0 1662500 -330.25604 -330.25604 -0.0014801786 -0.010134356 0.0047296182 0.00096420185 -330.25604 0 1662600 -330.25604 -330.25604 -0.026274349 -0.021945362 -0.033752405 -0.02312528 -330.25604 0 1662700 -330.25604 -330.25604 -1.5845518e-05 3.02649e-05 5.0039029e-05 -0.00012784048 -330.25604 0 1662800 -330.25604 -330.25604 -7.8330652e-08 -1.4583509e-08 -9.630366e-08 -1.2410479e-07 -330.25604 0 1662900 -330.25604 -330.25604 -3.1016671e-08 -1.0082918e-07 3.2845506e-08 -2.5066339e-08 -330.25604 0 1662976 -330.25604 -330.25604 -5.9896535e-09 -6.4336901e-09 9.1706868e-11 -1.1626977e-08 -330.25604 0 Loop time of 0.818357 on 1 procs for 1123 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255203255 -330.256044683 -330.256044683 Force two-norm initial, final = 0.446175 2.34794e-11 Force max component initial, final = 0.408322 1.44097e-11 Final line search alpha, max atom move = 1 1.44097e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70286 | 0.70286 | 0.70286 | 0.0 | 85.89 Neigh | 0.015325 | 0.015325 | 0.015325 | 0.0 | 1.87 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.94 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.12 Other | | 0.07497 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1662976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662976 -330.28785 -330.28785 -171.72388 57.747473 -146.35626 -426.56284 -330.28785 0 1663000 -330.28918 -330.28918 -27.860745 -80.602394 42.071877 -45.051717 -330.28918 0 1663100 -330.28929 -330.28929 1.2214124 1.0828556 1.1322345 1.4491473 -330.28929 0 1663200 -330.2893 -330.2893 -0.060826334 -0.40686086 0.24408519 -0.019703334 -330.2893 0 1663300 -330.2893 -330.2893 0.52670043 0.48363549 0.48281672 0.61364909 -330.2893 0 1663400 -330.2893 -330.2893 -0.0080497283 -0.013677555 0.015653415 -0.026125044 -330.2893 0 1663500 -330.2893 -330.2893 -0.0063381429 -0.010801616 -0.0019113463 -0.006301467 -330.2893 0 1663600 -330.2893 -330.2893 -0.00087511692 0.0011511674 -0.0019339477 -0.0018425705 -330.2893 0 1663700 -330.2893 -330.2893 -0.0007089999 -0.00061751327 -0.00080481054 -0.0007046759 -330.2893 0 1663800 -330.2893 -330.2893 -1.7964988e-07 -2.4454866e-08 -2.5882881e-07 -2.5566595e-07 -330.2893 0 1663900 -330.2893 -330.2893 5.9513441e-09 5.6791542e-09 6.1618008e-09 6.0130773e-09 -330.2893 0 1663909 -330.2893 -330.2893 -1.4051365e-09 -1.772296e-09 -1.807655e-10 -2.262348e-09 -330.2893 0 Loop time of 0.712828 on 1 procs for 933 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 = -330.287848225 -330.289296675 -330.289296675 Force two-norm initial, final = 0.582607 9.52784e-12 Force max component initial, final = 0.528574 2.8036e-12 Final line search alpha, max atom move = 1 2.8036e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60547 | 0.60547 | 0.60547 | 0.0 | 84.94 Neigh | 0.019356 | 0.019356 | 0.019356 | 0.0 | 2.72 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 2.99 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.06569 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663909 -330.32672 -330.32672 -191.53406 108.85312 -178.00112 -505.45419 -330.32672 0 1664000 -330.32876 -330.32876 -22.056986 -30.928145 -5.9645705 -29.278243 -330.32876 0 1664100 -330.32879 -330.32879 0.075624625 -0.26781956 0.50776194 -0.0130685 -330.32879 0 1664200 -330.32879 -330.32879 0.21350837 0.23921476 0.11513782 0.28617254 -330.32879 0 1664300 -330.32879 -330.32879 0.20281443 0.17336164 0.10507051 0.33001114 -330.32879 0 1664396 -330.32879 -330.32879 0.003529111 -0.0046982282 0.014218799 0.0010667618 -330.32879 0 Loop time of 0.377416 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326721655 -330.328793985 -330.328793985 Force two-norm initial, final = 0.699608 3.77569e-05 Force max component initial, final = 0.626243 1.76152e-05 Final line search alpha, max atom move = 1 1.76152e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30976 | 0.30976 | 0.30976 | 0.0 | 82.07 Neigh | 0.021298 | 0.021298 | 0.021298 | 0.0 | 5.64 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 3.07 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.11 Other | | 0.03424 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664396 -330.36833 -330.36833 -208.89502 140.06146 -208.60586 -558.14066 -330.36833 0 1664400 -330.36887 -330.36887 -345.23106 -667.63951 -108.32553 -259.72813 -330.36887 0 1664500 -330.37088 -330.37088 -3.1601119 -5.853602 0.69051662 -4.3172504 -330.37088 0 1664600 -330.3709 -330.3709 0.045511337 -0.0020684905 0.057580054 0.081022448 -330.3709 0 1664700 -330.3709 -330.3709 -0.034872721 -0.085514335 -0.17759172 0.15848789 -330.3709 0 1664800 -330.3709 -330.3709 -0.040974335 0.09866056 -0.18930378 -0.032279782 -330.3709 0 1664900 -330.3709 -330.3709 -0.0085525431 0.02955824 -0.067010268 0.011794399 -330.3709 0 1665000 -330.3709 -330.3709 -0.00026180303 -0.00011067238 0.0017403226 -0.0024150593 -330.3709 0 1665100 -330.3709 -330.3709 -1.2115059e-06 6.2834969e-05 -4.8312332e-05 -1.8157155e-05 -330.3709 0 1665177 -330.3709 -330.3709 1.2560429e-07 2.004217e-07 -8.6042676e-08 2.6243383e-07 -330.3709 0 Loop time of 0.610869 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368333293 -330.370900979 -330.370900979 Force two-norm initial, final = 0.781957 4.24001e-10 Force max component initial, final = 0.691415 3.25153e-10 Final line search alpha, max atom move = 1 3.25153e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50108 | 0.50108 | 0.50108 | 0.0 | 82.03 Neigh | 0.035613 | 0.035613 | 0.035613 | 0.0 | 5.83 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 3.09 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.05444 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665177 -330.4081 -330.4081 -207.73412 158.46062 -229.87284 -551.79014 -330.4081 0 1665200 -330.41049 -330.41049 12.416123 65.729062 12.122895 -40.603588 -330.41049 0 1665300 -330.41078 -330.41078 14.912513 -13.379355 51.591865 6.5250287 -330.41078 0 1665400 -330.41079 -330.41079 -0.11535497 -0.053547193 -0.046032421 -0.2464853 -330.41079 0 1665500 -330.41079 -330.41079 -0.17229985 -0.16704316 -0.22299442 -0.12686196 -330.41079 0 1665600 -330.41079 -330.41079 0.046940638 0.053276068 0.049949771 0.037596074 -330.41079 0 1665700 -330.41079 -330.41079 0.0012111019 0.005355205 5.7710334e-05 -0.0017796096 -330.41079 0 1665800 -330.41079 -330.41079 -1.3031636e-05 0.00010939118 -0.00042082146 0.00027233537 -330.41079 0 1665900 -330.41079 -330.41079 9.5066722e-08 7.5981454e-06 2.8360666e-06 -1.0149012e-05 -330.41079 0 1665982 -330.41079 -330.41079 4.2204685e-10 -1.4401239e-08 1.4424883e-09 1.4224891e-08 -330.41079 0 Loop time of 0.638445 on 1 procs for 805 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 = -330.408101809 -330.410790492 -330.410790492 Force two-norm initial, final = 0.78915 2.5266e-11 Force max component initial, final = 0.683436 1.78281e-11 Final line search alpha, max atom move = 1 1.78281e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53218 | 0.53218 | 0.53218 | 0.0 | 83.36 Neigh | 0.029541 | 0.029541 | 0.029541 | 0.0 | 4.63 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 3.01 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.11 Other | | 0.05663 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665982 -330.43977 -330.43977 -179.32281 168.63603 -240.11115 -466.4933 -330.43977 0 1666000 -330.44169 -330.44169 -11.324034 47.747031 51.367103 -133.08624 -330.44169 0 1666100 -330.44187 -330.44187 1.5515088 2.6291906 -0.39803767 2.4233733 -330.44187 0 1666200 -330.44188 -330.44188 -0.62156751 0.5264254 -1.3466794 -1.0444485 -330.44188 0 1666300 -330.44188 -330.44188 -0.066075111 -0.18682628 -0.058315896 0.046916838 -330.44188 0 1666400 -330.44188 -330.44188 -0.18120214 -0.15262797 -0.21451949 -0.17645897 -330.44188 0 1666500 -330.44188 -330.44188 -0.010275291 -0.010744108 -0.0082950418 -0.011786724 -330.44188 0 1666600 -330.44188 -330.44188 0.00020996632 -0.00050773345 -0.00015062084 0.0012882532 -330.44188 0 1666700 -330.44188 -330.44188 -4.149852e-05 -4.0121469e-05 -4.2320538e-05 -4.2053552e-05 -330.44188 0 1666800 -330.44188 -330.44188 -4.5454609e-09 -1.7038923e-08 1.1119242e-08 -7.7167013e-09 -330.44188 0 1666801 -330.44188 -330.44188 7.9325731e-08 4.9657152e-08 9.3159301e-08 9.5160741e-08 -330.44188 0 Loop time of 0.626714 on 1 procs for 819 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439771858 -330.441876814 -330.441876814 Force two-norm initial, final = 0.701969 1.78261e-10 Force max component initial, final = 0.577688 1.17863e-10 Final line search alpha, max atom move = 1 1.17863e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52751 | 0.52751 | 0.52751 | 0.0 | 84.17 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 3.47 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 3.03 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.05755 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666801 -330.45537 -330.45537 -108.30463 174.948 -228.85778 -271.0041 -330.45537 0 1666900 -330.45629 -330.45629 -1.359915 -1.2448642 -1.2227319 -1.6121488 -330.45629 0 1667000 -330.45629 -330.45629 -0.63286401 -0.10338545 -0.68446468 -1.1107419 -330.45629 0 1667100 -330.45629 -330.45629 -0.37971925 -0.76976146 0.2928518 -0.6622481 -330.45629 0 1667200 -330.45629 -330.45629 0.78356866 0.40015249 0.44345112 1.5071024 -330.45629 0 1667300 -330.45629 -330.45629 0.019061427 0.016653826 0.065340087 -0.024809633 -330.45629 0 1667400 -330.45629 -330.45629 0.020375608 0.016838813 0.0074941355 0.036793875 -330.45629 0 1667500 -330.45629 -330.45629 0.012640559 -0.0032455882 0.0022185644 0.038948701 -330.45629 0 1667600 -330.45629 -330.45629 -0.00040803859 -0.0061701443 -0.00031816258 0.0052641911 -330.45629 0 1667632 -330.45629 -330.45629 0.0039693006 0.0067192985 -0.00013497833 0.0053235818 -330.45629 0 Loop time of 0.658387 on 1 procs for 831 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 = -330.455370817 -330.456291469 -330.456291469 Force two-norm initial, final = 0.500539 1.06457e-05 Force max component initial, final = 0.335552 8.31604e-06 Final line search alpha, max atom move = 1 8.31604e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55513 | 0.55513 | 0.55513 | 0.0 | 84.32 Neigh | 0.023401 | 0.023401 | 0.023401 | 0.0 | 3.55 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 2.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.11 Other | | 0.05944 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667632 -330.44738 -330.44738 20.525982 190.2528 -189.80031 61.125456 -330.44738 0 1667700 -330.44761 -330.44761 0.34300813 0.50528422 0.50212696 0.021613203 -330.44761 0 1667800 -330.44762 -330.44762 1.1154268 0.98158553 -2.5955478 4.9602427 -330.44762 0 1667900 -330.44762 -330.44762 0.07943428 0.17919489 -0.062696454 0.12180441 -330.44762 0 1668000 -330.44762 -330.44762 0.00072341949 -0.039922021 0.0077338451 0.034358434 -330.44762 0 1668100 -330.44762 -330.44762 0.0082577159 0.0028625833 0.0097966053 0.012113959 -330.44762 0 1668200 -330.44762 -330.44762 -2.6689017e-05 0.0005036262 -0.00035378772 -0.00022990553 -330.44762 0 1668300 -330.44762 -330.44762 -2.2064306e-05 -1.8075252e-05 -2.3607435e-05 -2.4510231e-05 -330.44762 0 1668400 -330.44762 -330.44762 -3.3312234e-08 -1.6943707e-08 -3.9786784e-08 -4.320621e-08 -330.44762 0 1668500 -330.44762 -330.44762 -5.4251406e-10 -3.051348e-09 -3.8581387e-09 5.2819446e-09 -330.44762 0 1668522 -330.44762 -330.44762 8.4519389e-10 -7.8551159e-10 -5.5793496e-10 3.8790282e-09 -330.44762 0 Loop time of 0.643759 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447384135 -330.447619627 -330.447619627 Force two-norm initial, final = 0.344148 5.7828e-12 Force max component initial, final = 0.235545 4.80235e-12 Final line search alpha, max atom move = 1 4.80235e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55394 | 0.55394 | 0.55394 | 0.0 | 86.05 Neigh | 0.011246 | 0.011246 | 0.011246 | 0.0 | 1.75 Comm | 0.018789 | 0.018789 | 0.018789 | 0.0 | 2.92 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.05887 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1668522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668522 -330.40981 -330.40981 241.87558 260.09144 -142.08988 607.6252 -330.40981 0 1668600 -330.41281 -330.41281 -1.7242284 -8.6906263 13.717401 -10.19946 -330.41281 0 1668700 -330.41285 -330.41285 -0.24759403 0.38809373 0.26791081 -1.3987866 -330.41285 0 1668800 -330.41285 -330.41285 2.4381001 1.3428114 2.7280145 3.2434745 -330.41285 0 1668900 -330.41285 -330.41285 -0.050572474 -0.19134209 0.060241353 -0.020616684 -330.41285 0 1669000 -330.41285 -330.41285 0.037759204 0.082229384 0.041053258 -0.010005031 -330.41285 0 1669100 -330.41285 -330.41285 0.01203014 0.014181712 0.0097923362 0.012116372 -330.41285 0 1669200 -330.41285 -330.41285 0.0047830422 0.016415865 -0.0032657979 0.0011990592 -330.41285 0 1669300 -330.41285 -330.41285 -0.00067259994 -0.00046421888 -0.0008616957 -0.00069188523 -330.41285 0 1669400 -330.41285 -330.41285 -3.3319503e-09 -8.5142442e-09 1.5282239e-08 -1.6763846e-08 -330.41285 0 1669421 -330.41285 -330.41285 -9.1402592e-09 -3.1823718e-07 2.8058584e-07 1.0230567e-08 -330.41285 0 Loop time of 0.709248 on 1 procs for 899 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 = -330.409805816 -330.412850041 -330.412850041 Force two-norm initial, final = 0.864148 5.26792e-10 Force max component initial, final = 0.752291 3.94034e-10 Final line search alpha, max atom move = 1 3.94034e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59284 | 0.59284 | 0.59284 | 0.0 | 83.59 Neigh | 0.028091 | 0.028091 | 0.028091 | 0.0 | 3.96 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 3.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.06528 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669421 -330.3448 -330.3448 411.09037 270.83404 -93.694555 1056.1316 -330.3448 0 1669500 -330.35269 -330.35269 -21.045149 -0.91228862 26.413898 -88.637057 -330.35269 0 1669600 -330.35274 -330.35274 -1.9703692 -0.28047403 -2.4924621 -3.1381714 -330.35274 0 1669700 -330.35274 -330.35274 -0.2231918 -0.31088986 -0.8504902 0.49180465 -330.35274 0 1669800 -330.35274 -330.35274 0.0089436887 0.006358914 0.0056884841 0.014783668 -330.35274 0 1669900 -330.35274 -330.35274 0.0023668105 0.0049815013 0.0054457845 -0.0033268544 -330.35274 0 1669915 -330.35274 -330.35274 0.008486674 0.013913891 0.0048697937 0.0066763373 -330.35274 0 Loop time of 0.691588 on 1 procs for 494 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 = -330.344799569 -330.352743633 -330.352743633 Force two-norm initial, final = 1.40446 2.01202e-05 Force max component initial, final = 1.30781 1.72352e-05 Final line search alpha, max atom move = 1 1.72352e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5218 | 0.5218 | 0.5218 | 0.0 | 75.45 Neigh | 0.03091 | 0.03091 | 0.03091 | 0.0 | 4.47 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 4.40 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.1078 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669915 -330.26271 -330.26271 483.07132 211.23599 -47.467178 1285.4452 -330.26271 0 1670000 -330.27372 -330.27372 1.2233297 1.802126 -3.6210756 5.4889388 -330.27372 0 1670100 -330.27385 -330.27385 0.79992689 0.12815232 1.9567439 0.31488444 -330.27385 0 1670200 -330.27386 -330.27386 2.6394353 5.2530142 3.9268976 -1.261606 -330.27386 0 1670300 -330.27386 -330.27386 -0.46087194 -0.034492677 -1.4804718 0.13234864 -330.27386 0 1670400 -330.27386 -330.27386 0.18085399 0.016420163 0.17882238 0.34731943 -330.27386 0 1670500 -330.27386 -330.27386 0.01954712 0.018009041 -0.013706409 0.054338727 -330.27386 0 1670600 -330.27386 -330.27386 0.0014781731 0.0018752412 0.0018802339 0.000679044 -330.27386 0 1670700 -330.27386 -330.27386 1.0937787e-05 0.00020003744 -0.00017140847 4.1843913e-06 -330.27386 0 1670800 -330.27386 -330.27386 1.4816029e-08 2.6837833e-08 1.3525993e-07 -1.1764967e-07 -330.27386 0 1670806 -330.27386 -330.27386 2.4983205e-08 5.4073826e-08 5.9844447e-10 2.0277345e-08 -330.27386 0 Loop time of 1.14513 on 1 procs for 891 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 = -330.26271097 -330.273860202 -330.273860202 Force two-norm initial, final = 1.67626 9.85851e-11 Force max component initial, final = 1.59222 6.70112e-11 Final line search alpha, max atom move = 1 6.70112e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94828 | 0.94828 | 0.94828 | 0.0 | 82.81 Neigh | 0.064109 | 0.064109 | 0.064109 | 0.0 | 5.60 Comm | 0.038184 | 0.038184 | 0.038184 | 0.0 | 3.33 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.07 Other | | 0.09355 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 95 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 : 1670806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670806 -330.17186 -330.17186 506.78105 140.28312 -6.9424766 1387.0025 -330.17186 0 1670900 -330.18437 -330.18437 -25.187189 -16.165739 -19.5444 -39.851429 -330.18437 0 1671000 -330.18444 -330.18444 0.58793996 1.0677167 0.35734571 0.33875748 -330.18444 0 1671100 -330.18444 -330.18444 0.49036498 -0.05933096 0.51350617 1.0169197 -330.18444 0 1671200 -330.18444 -330.18444 0.14700165 0.12682951 0.3390029 -0.024827455 -330.18444 0 1671300 -330.18444 -330.18444 0.36324273 0.51494923 -0.28275307 0.85753203 -330.18444 0 1671400 -330.18444 -330.18444 0.059109836 -0.0050443609 0.16194375 0.020430118 -330.18444 0 1671500 -330.18444 -330.18444 0.023663682 -0.010327915 0.038784043 0.042534919 -330.18444 0 1671600 -330.18444 -330.18444 -0.0029094297 -0.024729299 0.012079196 0.0039218148 -330.18444 0 1671700 -330.18444 -330.18444 0.00018407558 0.00020899748 0.00014355562 0.00019967364 -330.18444 0 1671728 -330.18444 -330.18444 0.00054593681 0.00081181639 0.00040385158 0.00042214247 -330.18444 0 Loop time of 0.731531 on 1 procs for 922 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 = -330.171860522 -330.184438967 -330.184438967 Force two-norm initial, final = 1.79382 1.24066e-06 Force max component initial, final = 1.71858 1.00647e-06 Final line search alpha, max atom move = 1 1.00647e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60568 | 0.60568 | 0.60568 | 0.0 | 82.80 Neigh | 0.036501 | 0.036501 | 0.036501 | 0.0 | 4.99 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 3.11 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.11 Other | | 0.06559 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671728 -330.07931 -330.07931 500.67055 75.36524 20.921612 1405.7248 -330.07931 0 1671800 -330.09169 -330.09169 2.1498418 3.7918424 4.8548402 -2.1971573 -330.09169 0 1671900 -330.09178 -330.09178 -1.7182453 -1.7540114 -2.9332876 -0.46743685 -330.09178 0 1672000 -330.09178 -330.09178 -0.652063 -1.5016656 -0.32710436 -0.127419 -330.09178 0 1672100 -330.09179 -330.09179 -0.32464359 -0.27506151 -0.430158 -0.26871126 -330.09179 0 1672200 -330.09179 -330.09179 -0.12889566 -0.064827245 -0.16710246 -0.15475726 -330.09179 0 1672300 -330.09179 -330.09179 -0.022713338 -0.036698105 0.015284027 -0.046725936 -330.09179 0 1672400 -330.09179 -330.09179 -0.012156471 -0.025118276 0.0052346043 -0.01658574 -330.09179 0 1672500 -330.09179 -330.09179 0.016016915 -0.027110476 0.009713568 0.065447653 -330.09179 0 1672538 -330.09179 -330.09179 -0.01740056 -0.019201544 0.011500336 -0.044500472 -330.09179 0 Loop time of 0.665454 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 = -330.079305764 -330.091785172 -330.091785172 Force two-norm initial, final = 1.81113 6.23765e-05 Force max component initial, final = 1.74239 5.51444e-05 Final line search alpha, max atom move = 1 5.51444e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54858 | 0.54858 | 0.54858 | 0.0 | 82.44 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 5.20 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 3.06 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.18 Other | | 0.06056 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 95 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 : 1672538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672538 -329.99008 -329.99008 479.98097 28.971843 39.624606 1371.3465 -329.99008 0 1672600 -330.00144 -330.00144 5.5704152 9.1353188 4.5778357 2.9980913 -330.00144 0 1672700 -330.00155 -330.00155 -0.46839316 1.8814044 3.2680779 -6.5546617 -330.00155 0 1672800 -330.00155 -330.00155 -0.13528559 -0.17773636 0.70326836 -0.93138878 -330.00155 0 1672900 -330.00155 -330.00155 0.28204232 0.12733461 1.5335913 -0.81479892 -330.00155 0 1673000 -330.00155 -330.00155 0.016965855 0.42505732 -0.33809398 -0.036065776 -330.00155 0 1673100 -330.00155 -330.00155 -0.015740099 -0.04838197 -0.0085677799 0.0097294527 -330.00155 0 1673200 -330.00155 -330.00155 -0.0081498821 -0.007449424 -0.0060369552 -0.010963267 -330.00155 0 1673300 -330.00155 -330.00155 -0.00077999775 -9.1800509e-05 -0.0014299643 -0.00081822844 -330.00155 0 1673400 -330.00155 -330.00155 2.670247e-08 -6.7094867e-07 3.7891346e-07 3.7214262e-07 -330.00155 0 1673408 -330.00155 -330.00155 4.1117594e-07 1.0955115e-06 -2.4496463e-07 3.8298093e-07 -330.00155 0 Loop time of 0.690238 on 1 procs for 870 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 = -329.99008086 -330.001551411 -330.001551411 Force two-norm initial, final = 1.76392 1.51587e-09 Force max component initial, final = 1.70039 1.35919e-09 Final line search alpha, max atom move = 1 1.35919e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5698 | 0.5698 | 0.5698 | 0.0 | 82.55 Neigh | 0.035219 | 0.035219 | 0.035219 | 0.0 | 5.10 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 3.06 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.11 Other | | 0.06315 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 95 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 : 1673408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673408 -329.908 -329.908 442.17881 -3.0807821 46.727211 1282.89 -329.908 0 1673500 -329.91776 -329.91776 -59.546663 -174.51194 10.143534 -14.271584 -329.91776 0 1673600 -329.91786 -329.91786 -0.27121592 -0.86703455 0.099042256 -0.045655472 -329.91786 0 1673700 -329.91786 -329.91786 1.5196649 2.0876427 0.55176675 1.9195851 -329.91786 0 1673800 -329.91786 -329.91786 0.062879447 -0.38801826 0.25372421 0.32293239 -329.91786 0 1673900 -329.91786 -329.91786 0.1141438 0.16604923 0.081526609 0.094855562 -329.91786 0 1674000 -329.91786 -329.91786 0.0022480062 0.0014747074 0.0053692143 -9.9902997e-05 -329.91786 0 1674100 -329.91786 -329.91786 1.510225e-05 1.7654204e-05 4.2484918e-05 -1.483237e-05 -329.91786 0 1674158 -329.91786 -329.91786 -4.2512692e-06 -4.5168744e-06 -3.9162591e-06 -4.3206742e-06 -329.91786 0 Loop time of 0.59438 on 1 procs for 750 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 = -329.908003958 -329.917863588 -329.917863588 Force two-norm initial, final = 1.64922 1.21254e-08 Force max component initial, final = 1.59129 5.60585e-09 Final line search alpha, max atom move = 1 5.60585e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4842 | 0.4842 | 0.4842 | 0.0 | 81.46 Neigh | 0.038429 | 0.038429 | 0.038429 | 0.0 | 6.47 Comm | 0.018582 | 0.018582 | 0.018582 | 0.0 | 3.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.11 Other | | 0.05239 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674158 -329.83532 -329.83532 399.61228 -19.89592 52.91494 1165.8178 -329.83532 0 1674200 -329.84295 -329.84295 -36.073064 -32.16162 -13.57481 -62.482762 -329.84295 0 1674300 -329.84321 -329.84321 -2.5186136 -1.7251335 -1.4506844 -4.3800231 -329.84321 0 1674400 -329.84322 -329.84322 1.0646721 1.3326684 2.5801018 -0.71875378 -329.84322 0 1674500 -329.84322 -329.84322 -0.33743258 -1.0110083 0.1446088 -0.14589821 -329.84322 0 1674600 -329.84322 -329.84322 0.082869058 0.069536492 0.093625639 0.085445043 -329.84322 0 1674647 -329.84322 -329.84322 -0.00065227904 -0.00029029818 -0.0023406228 0.0006740839 -329.84322 0 Loop time of 0.417391 on 1 procs for 489 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.83532129 -329.843216325 -329.843216325 Force two-norm initial, final = 1.49826 5.70194e-06 Force max component initial, final = 1.44659 2.90515e-06 Final line search alpha, max atom move = 1 2.90515e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32864 | 0.32864 | 0.32864 | 0.0 | 78.74 Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 9.26 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.25 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03595 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674647 -329.77275 -329.77275 334.9295 -46.316737 40.900276 1010.2049 -329.77275 0 1674700 -329.77849 -329.77849 0.64831911 -17.014255 5.6087749 13.350437 -329.77849 0 1674800 -329.77861 -329.77861 -0.21785732 -0.11089695 -0.33506304 -0.20761196 -329.77861 0 1674900 -329.77861 -329.77861 -1.0079755 -0.37699861 -1.360762 -1.2861657 -329.77861 0 1675000 -329.77861 -329.77861 -0.080788322 -0.16018308 -0.041126583 -0.041055298 -329.77861 0 1675030 -329.77861 -329.77861 0.02211584 0.027330218 -0.0023236628 0.041340965 -329.77861 0 Loop time of 0.321337 on 1 procs for 383 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 = -329.772749382 -329.778610005 -329.778610005 Force two-norm initial, final = 1.29882 7.73456e-05 Force max component initial, final = 1.25391 5.13084e-05 Final line search alpha, max atom move = 1 5.13084e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25221 | 0.25221 | 0.25221 | 0.0 | 78.49 Neigh | 0.030527 | 0.030527 | 0.030527 | 0.0 | 9.50 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 3.20 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.12 Other | | 0.02786 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1675030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675030 -329.72007 -329.72007 270.74124 -61.008649 28.854393 844.37797 -329.72007 0 1675100 -329.72404 -329.72404 -4.2916666 -5.8486476 -6.7287679 -0.2975843 -329.72404 0 1675200 -329.72408 -329.72408 0.69215873 0.48573325 0.6001377 0.99060524 -329.72408 0 1675300 -329.72408 -329.72408 0.14033242 0.23543642 0.13228849 0.053272342 -329.72408 0 1675400 -329.72408 -329.72408 0.18156573 0.16609061 0.17309321 0.20551339 -329.72408 0 1675500 -329.72408 -329.72408 0.0016895114 -0.0003325135 0.0049943866 0.00040666119 -329.72408 0 1675600 -329.72408 -329.72408 0.00015830372 0.00055144314 -0.00036959168 0.0002930597 -329.72408 0 1675673 -329.72408 -329.72408 4.0564682e-05 4.1099589e-05 4.8952893e-05 3.1641563e-05 -329.72408 0 Loop time of 0.498164 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.720065977 -329.724079759 -329.724079759 Force two-norm initial, final = 1.08657 8.86981e-08 Force max component initial, final = 1.04837 6.07914e-08 Final line search alpha, max atom move = 1 6.07914e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4128 | 0.4128 | 0.4128 | 0.0 | 82.86 Neigh | 0.024538 | 0.024538 | 0.024538 | 0.0 | 4.93 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 3.05 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.13 Other | | 0.0449 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675673 -329.67701 -329.67701 206.79099 -61.346647 14.546651 667.17298 -329.67701 0 1675700 -329.67942 -329.67942 50.708683 41.546544 46.178304 64.4012 -329.67942 0 1675800 -329.67954 -329.67954 -1.3246774 3.8627474 -5.5469891 -2.2897905 -329.67954 0 1675900 -329.67954 -329.67954 0.30207622 0.47598008 0.37723163 0.053016948 -329.67954 0 1676000 -329.67955 -329.67955 0.16879174 0.020921265 0.22078775 0.26466621 -329.67955 0 1676100 -329.67955 -329.67955 -0.44501169 -0.97257781 0.031050476 -0.39350774 -329.67955 0 1676200 -329.67955 -329.67955 -0.06167897 -0.23204313 0.054663527 -0.0076573061 -329.67955 0 1676300 -329.67955 -329.67955 -0.05742783 -0.030267889 -0.080818377 -0.061197223 -329.67955 0 1676400 -329.67955 -329.67955 2.7902816e-05 0.006962221 -0.0059248011 -0.00095371147 -329.67955 0 1676500 -329.67955 -329.67955 -4.1360905e-08 -5.7650208e-07 -7.2445219e-07 1.1768716e-06 -329.67955 0 1676600 -329.67955 -329.67955 -3.3994194e-08 -4.3379956e-08 -1.8923694e-08 -3.9678933e-08 -329.67955 0 1676621 -329.67955 -329.67955 -2.2554162e-08 -3.3070925e-08 -1.6065417e-08 -1.8526144e-08 -329.67955 0 Loop time of 0.725761 on 1 procs for 948 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 = -329.677009464 -329.679545191 -329.679545191 Force two-norm initial, final = 0.859538 5.19966e-11 Force max component initial, final = 0.828542 4.10813e-11 Final line search alpha, max atom move = 1 4.10813e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61101 | 0.61101 | 0.61101 | 0.0 | 84.19 Neigh | 0.025137 | 0.025137 | 0.025137 | 0.0 | 3.46 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.99 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.12 Other | | 0.06686 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1676621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676621 -329.64378 -329.64378 152.38896 -41.576749 2.5216355 496.222 -329.64378 0 1676700 -329.6452 -329.6452 -1.2216506 -3.3169608 3.1761957 -3.5241866 -329.6452 0 1676800 -329.64521 -329.64521 -0.63931394 -1.2242 0.96081114 -1.6545529 -329.64521 0 1676900 -329.64521 -329.64521 -0.46930846 -0.97986083 -0.48780769 0.059743149 -329.64521 0 1677000 -329.64521 -329.64521 0.0011649867 0.011081562 0.051070894 -0.058657495 -329.64521 0 1677100 -329.64521 -329.64521 0.11703164 0.12681274 0.076266561 0.14801562 -329.64521 0 1677200 -329.64521 -329.64521 -0.0012828776 -0.024833775 -0.0011429375 0.02212808 -329.64521 0 1677300 -329.64521 -329.64521 -0.00030767208 0.00022332613 0.00010288726 -0.0012492296 -329.64521 0 1677400 -329.64521 -329.64521 2.8402766e-07 4.2742478e-07 2.2864738e-07 1.9601082e-07 -329.64521 0 1677410 -329.64521 -329.64521 1.702881e-08 2.8611616e-07 -2.6463347e-07 2.9603737e-08 -329.64521 0 Loop time of 0.615514 on 1 procs for 789 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 = -329.643778407 -329.645208512 -329.645208512 Force two-norm initial, final = 0.638955 4.8917e-10 Force max component initial, final = 0.616354 3.55453e-10 Final line search alpha, max atom move = 1 3.55453e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5209 | 0.5209 | 0.5209 | 0.0 | 84.63 Neigh | 0.017105 | 0.017105 | 0.017105 | 0.0 | 2.78 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 3.02 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.12 Other | | 0.05801 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1677410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677410 -329.62099 -329.62099 107.74241 -7.5674743 -2.3150353 333.10975 -329.62099 0 1677500 -329.62164 -329.62164 -0.4066577 -0.41028506 -0.29482557 -0.51486246 -329.62164 0 1677600 -329.62165 -329.62165 0.21893022 0.23124961 0.26499787 0.16054317 -329.62165 0 1677700 -329.62165 -329.62165 0.092869857 0.13545422 -0.024099604 0.16725495 -329.62165 0 1677785 -329.62165 -329.62165 -0.050109418 -0.060463419 -0.054116547 -0.035748288 -329.62165 0 Loop time of 0.290884 on 1 procs for 375 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 = -329.620989492 -329.621646361 -329.621646361 Force two-norm initial, final = 0.427844 0.000147639 Force max component initial, final = 0.41381 7.512e-05 Final line search alpha, max atom move = 1 7.512e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23939 | 0.23939 | 0.23939 | 0.0 | 82.30 Neigh | 0.015432 | 0.015432 | 0.015432 | 0.0 | 5.31 Comm | 0.0096939 | 0.0096939 | 0.0096939 | 0.0 | 3.33 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.12 Other | | 0.02597 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677785 -329.60941 -329.60941 58.642716 11.083142 -3.1435845 167.98859 -329.60941 0 1677800 -329.60957 -329.60957 9.6905493 -1.8400813 0.25170401 30.660025 -329.60957 0 1677900 -329.60959 -329.60959 -0.17378847 -0.49276489 0.40641359 -0.43501411 -329.60959 0 1678000 -329.60959 -329.60959 0.15409613 -0.073737816 0.37809749 0.15792873 -329.60959 0 1678100 -329.60959 -329.60959 0.046336374 0.070382577 0.03651143 0.032115114 -329.60959 0 1678200 -329.60959 -329.60959 -0.14049584 -0.17984435 -0.15852587 -0.08311731 -329.60959 0 1678300 -329.60959 -329.60959 -0.17685476 0.028896414 -0.21602918 -0.34343153 -329.60959 0 1678400 -329.60959 -329.60959 -0.016371638 -0.012074475 -0.0067950604 -0.030245378 -329.60959 0 1678500 -329.60959 -329.60959 0.001057326 -0.0088840202 0.009305185 0.0027508132 -329.60959 0 1678600 -329.60959 -329.60959 0.0029812327 0.011051714 -0.00044433173 -0.0016636843 -329.60959 0 1678700 -329.60959 -329.60959 0.0078114545 0.012238283 0.0085284657 0.0026676149 -329.60959 0 1678800 -329.60959 -329.60959 0.0016017691 0.0042953739 -0.0011326126 0.0016425458 -329.60959 0 1678890 -329.60959 -329.60959 -0.00028170917 -0.00031210168 0.00011333902 -0.00064636485 -329.60959 0 Loop time of 0.818819 on 1 procs for 1105 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.609411155 -329.609591535 -329.609591535 Force two-norm initial, final = 0.216681 2.02171e-06 Force max component initial, final = 0.208707 8.03032e-07 Final line search alpha, max atom move = 1 8.03032e-07 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70895 | 0.70895 | 0.70895 | 0.0 | 86.58 Neigh | 0.0071955 | 0.0071955 | 0.0071955 | 0.0 | 0.88 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 2.91 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.13 Other | | 0.07762 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678890 -329.60948 -329.60948 -0.94844262 0.91464799 -1.2205823 -2.5393936 -329.60948 0 1678900 -329.60949 -329.60949 0.25428882 0.52749651 0.43873833 -0.20336839 -329.60949 0 1679000 -329.6095 -329.6095 -0.6856965 -1.6968153 -0.63041605 0.27014181 -329.6095 0 1679100 -329.6095 -329.6095 -0.030200235 -0.044538459 0.0069322621 -0.052994509 -329.6095 0 1679200 -329.6095 -329.6095 -0.032765401 -0.062737259 -0.04005358 0.0044946367 -329.6095 0 1679300 -329.6095 -329.6095 5.1540292e-05 4.8225108e-05 2.0607489e-05 8.5788278e-05 -329.6095 0 1679400 -329.6095 -329.6095 1.5332146e-06 1.5808524e-06 2.4573141e-06 5.6147728e-07 -329.6095 0 1679411 -329.6095 -329.6095 -1.9694997e-06 -4.3827238e-06 -6.8281585e-07 -8.4295937e-07 -329.6095 0 Loop time of 0.393711 on 1 procs for 521 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 = -329.609482626 -329.60949608 -329.60949608 Force two-norm initial, final = 0.0160098 9.63482e-09 Force max component initial, final = 0.00559728 5.44533e-09 Final line search alpha, max atom move = 1 5.44533e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34194 | 0.34194 | 0.34194 | 0.0 | 86.85 Neigh | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.24 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 3.03 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03827 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679411 -329.62118 -329.62118 -60.289093 -10.411137 0.88003859 -171.33618 -329.62118 0 1679500 -329.62137 -329.62137 -0.39503874 -1.0686164 -0.0640801 -0.052419706 -329.62137 0 1679600 -329.62137 -329.62137 -0.26254206 -0.32923029 -0.095099715 -0.36329617 -329.62137 0 1679700 -329.62137 -329.62137 -0.074969359 0.005664414 -0.096426438 -0.13414605 -329.62137 0 1679800 -329.62137 -329.62137 -0.43799613 -0.89767183 -0.56352621 0.14720965 -329.62137 0 1679900 -329.62137 -329.62137 -0.086349803 -0.22826734 0.0036271392 -0.034409212 -329.62137 0 1680000 -329.62137 -329.62137 -0.040822039 -0.065716089 -0.033251318 -0.02349871 -329.62137 0 1680100 -329.62137 -329.62137 -0.016326144 0.005299436 -0.019116142 -0.035161726 -329.62137 0 1680200 -329.62137 -329.62137 -0.038839441 -0.037802707 -0.07214672 -0.0065688953 -329.62137 0 1680300 -329.62137 -329.62137 -0.004350277 -0.012956049 -0.00067756472 0.00058278247 -329.62137 0 1680400 -329.62137 -329.62137 -0.00036115494 -0.00052088001 -0.00013371896 -0.00042886584 -329.62137 0 1680500 -329.62137 -329.62137 2.1923321e-05 0.00014528885 -0.00011743851 3.7919627e-05 -329.62137 0 1680600 -329.62137 -329.62137 1.1437922e-06 -2.3291992e-06 -2.1248664e-06 7.8854423e-06 -329.62137 0 1680643 -329.62137 -329.62137 4.5786182e-07 3.0085055e-06 -5.3675541e-07 -1.0981646e-06 -329.62137 0 Loop time of 0.90127 on 1 procs for 1232 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 = -329.621183349 -329.621367195 -329.621367195 Force two-norm initial, final = 0.220617 4.06036e-09 Force max component initial, final = 0.212878 3.73775e-09 Final line search alpha, max atom move = 1 3.73775e-09 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77963 | 0.77963 | 0.77963 | 0.0 | 86.50 Neigh | 0.0087073 | 0.0087073 | 0.0087073 | 0.0 | 0.97 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 2.91 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.12 Other | | 0.08533 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1680643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680643 -329.64412 -329.64412 -104.44721 6.2693377 1.1345355 -320.74552 -329.64412 0 1680700 -329.64476 -329.64476 -0.031141391 -3.8347314 6.6096266 -2.8683194 -329.64476 0 1680800 -329.64477 -329.64477 -0.08977891 -0.12879513 -0.10374477 -0.036796822 -329.64477 0 1680900 -329.64477 -329.64477 -0.051812801 0.019718015 -0.19824358 0.023087165 -329.64477 0 1681000 -329.64477 -329.64477 0.0046489929 -0.029822153 0.023387408 0.020381724 -329.64477 0 1681100 -329.64477 -329.64477 0.0018127053 0.0015823005 0.000360051 0.0034957644 -329.64477 0 1681200 -329.64477 -329.64477 0.0030437041 0.0012600955 0.0024794411 0.0053915755 -329.64477 0 1681300 -329.64477 -329.64477 1.3563082e-05 4.4214202e-05 2.0243761e-05 -2.3768716e-05 -329.64477 0 1681400 -329.64477 -329.64477 -9.6299039e-08 8.604153e-09 -4.1123721e-08 -2.5637755e-07 -329.64477 0 1681489 -329.64477 -329.64477 -3.3292438e-09 5.4781565e-09 -7.7418042e-09 -7.7240836e-09 -329.64477 0 Loop time of 0.653645 on 1 procs for 846 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 = -329.644124308 -329.644767812 -329.644767812 Force two-norm initial, final = 0.411928 1.76016e-11 Force max component initial, final = 0.39849 9.61727e-12 Final line search alpha, max atom move = 1 9.61727e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55087 | 0.55087 | 0.55087 | 0.0 | 84.28 Neigh | 0.020587 | 0.020587 | 0.020587 | 0.0 | 3.15 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 3.00 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.06161 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1681489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681489 -329.67764 -329.67764 -142.75263 37.262884 -3.1636904 -462.35708 -329.67764 0 1681500 -329.67882 -329.67882 -112.16273 -214.75334 -18.688412 -103.04643 -329.67882 0 1681600 -329.679 -329.679 -7.6860264 -6.8833099 -5.2863523 -10.888417 -329.679 0 1681700 -329.679 -329.679 0.20530947 0.097314809 0.29103121 0.2275824 -329.679 0 1681800 -329.679 -329.679 0.14388317 0.11570237 0.17053978 0.14540736 -329.679 0 1681900 -329.679 -329.679 -0.15700724 0.008253906 -0.16583506 -0.31344057 -329.679 0 1682000 -329.679 -329.679 -0.2704597 -0.43908372 0.24602442 -0.61831981 -329.679 0 1682100 -329.679 -329.679 -0.33680709 -0.11482423 -0.28891469 -0.60668235 -329.679 0 1682200 -329.679 -329.679 -0.39896494 -0.5145871 -0.23528327 -0.44702444 -329.679 0 1682300 -329.679 -329.679 -0.047061102 -0.067373552 -0.062776703 -0.011033052 -329.679 0 1682307 -329.679 -329.679 -0.0159232 -0.033748192 -0.019865221 0.0058438126 -329.679 0 Loop time of 0.614155 on 1 procs for 818 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 = -329.677637771 -329.679001815 -329.679001815 Force two-norm initial, final = 0.595348 4.97046e-05 Force max component initial, final = 0.574369 4.1916e-05 Final line search alpha, max atom move = 1 4.1916e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51658 | 0.51658 | 0.51658 | 0.0 | 84.11 Neigh | 0.021125 | 0.021125 | 0.021125 | 0.0 | 3.44 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 3.04 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.05687 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1682307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682307 -329.72122 -329.72122 -186.05104 56.894202 -11.183608 -603.86371 -329.72122 0 1682400 -329.72358 -329.72358 9.5749119 1.902314 -1.3059381 28.12836 -329.72358 0 1682500 -329.72361 -329.72361 -0.83175454 -1.7935179 -0.0044524203 -0.69729336 -329.72361 0 1682600 -329.72361 -329.72361 -0.76449217 -0.12571409 -0.42064113 -1.7471213 -329.72361 0 1682700 -329.72361 -329.72361 -0.012321392 -0.13179007 0.041624259 0.05320164 -329.72361 0 1682800 -329.72361 -329.72361 -0.068985473 -0.067878873 -0.079513438 -0.059564109 -329.72361 0 1682900 -329.72361 -329.72361 0.068044561 0.063591821 0.090945579 0.049596283 -329.72361 0 1683000 -329.72361 -329.72361 0.0015060349 0.0017695101 0.0015640425 0.0011845521 -329.72361 0 1683100 -329.72361 -329.72361 2.9420388e-08 -1.0212435e-07 2.1432276e-07 -2.3937243e-08 -329.72361 0 1683200 -329.72361 -329.72361 3.2850397e-08 1.1392553e-08 6.7662543e-08 1.9496096e-08 -329.72361 0 Loop time of 0.697432 on 1 procs for 893 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 = -329.721223368 -329.723607781 -329.723607781 Force two-norm initial, final = 0.778314 8.98423e-11 Force max component initial, final = 0.750056 8.40296e-11 Final line search alpha, max atom move = 1 8.40296e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57924 | 0.57924 | 0.57924 | 0.0 | 83.05 Neigh | 0.030616 | 0.030616 | 0.030616 | 0.0 | 4.39 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 3.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.13 Other | | 0.06486 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683200 -329.77491 -329.77491 -241.11552 52.149756 -24.802305 -750.69401 -329.77491 0 1683300 -329.77863 -329.77863 -18.850096 -5.4943304 -26.949258 -24.106699 -329.77863 0 1683400 -329.77865 -329.77865 -0.25436726 -0.26357156 0.042169248 -0.54169946 -329.77865 0 1683500 -329.77865 -329.77865 -0.030430101 -0.0098964409 -0.049479713 -0.031914148 -329.77865 0 1683600 -329.77865 -329.77865 0.0067821232 0.013101432 0.0091083036 -0.001863366 -329.77865 0 1683631 -329.77865 -329.77865 -0.015065955 -0.01820781 -0.013807084 -0.013182971 -329.77865 0 Loop time of 0.33541 on 1 procs for 431 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774909005 -329.778648159 -329.778648159 Force two-norm initial, final = 0.965557 3.71012e-05 Force max component initial, final = 0.932266 2.26038e-05 Final line search alpha, max atom move = 1 2.26038e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26542 | 0.26542 | 0.26542 | 0.0 | 79.13 Neigh | 0.02964 | 0.02964 | 0.02964 | 0.0 | 8.84 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 3.21 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.10 Other | | 0.02916 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 79 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 : 1683631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683631 -329.8392 -329.8392 -301.18748 30.519503 -39.236799 -894.84514 -329.8392 0 1683700 -329.84455 -329.84455 1.9131085 3.6880117 16.270698 -14.219384 -329.84455 0 1683800 -329.84463 -329.84463 -0.086611142 0.82349374 0.38526381 -1.468591 -329.84463 0 1683900 -329.84463 -329.84463 -0.85994025 -0.52222709 -0.13472726 -1.9228664 -329.84463 0 1684000 -329.84463 -329.84463 0.046046028 0.1134326 -0.030133015 0.0548385 -329.84463 0 1684100 -329.84463 -329.84463 0.43049274 0.1398999 0.37337296 0.77820537 -329.84463 0 1684200 -329.84463 -329.84463 0.03717622 0.095337397 -0.00019371817 0.016384981 -329.84463 0 1684300 -329.84463 -329.84463 -0.0077654221 0.0054647936 -0.028346329 -0.00041473032 -329.84463 0 1684400 -329.84463 -329.84463 -0.010850186 -0.0086472021 -0.011831773 -0.012071584 -329.84463 0 1684500 -329.84463 -329.84463 -2.1269721e-06 -1.124006e-05 -3.4908101e-06 8.3499538e-06 -329.84463 0 1684600 -329.84463 -329.84463 1.2636591e-06 -1.0569064e-08 9.1652544e-07 2.8850208e-06 -329.84463 0 1684700 -329.84463 -329.84463 -2.9933498e-08 8.4983085e-08 -1.0728117e-07 -6.7502406e-08 -329.84463 0 1684750 -329.84463 -329.84463 -8.9614189e-09 -2.5767947e-08 -2.5948342e-10 -8.5682666e-10 -329.84463 0 Loop time of 1.14674 on 1 procs for 1119 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 = -329.839196417 -329.844628554 -329.844628554 Force two-norm initial, final = 1.14901 3.52559e-11 Force max component initial, final = 1.11103 3.19795e-11 Final line search alpha, max atom move = 1 3.19795e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98521 | 0.98521 | 0.98521 | 0.0 | 85.91 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 1.74 Comm | 0.043186 | 0.043186 | 0.043186 | 0.0 | 3.77 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.09711 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684750 -329.91465 -329.91465 -350.85792 9.2224388 -45.498498 -1016.2977 -329.91465 0 1684800 -329.92172 -329.92172 -3.3752021 3.2872289 -0.80164269 -12.611193 -329.92172 0 1684900 -329.9219 -329.9219 -1.025913 2.3032631 -3.346695 -2.0343071 -329.9219 0 1685000 -329.92192 -329.92192 -0.54288149 -1.4918467 -0.074107403 -0.062690333 -329.92192 0 1685100 -329.92192 -329.92192 -0.1462593 0.092079883 -0.56635645 0.035498666 -329.92192 0 1685194 -329.92192 -329.92192 -0.0176612 -0.017619598 0.002236387 -0.037600388 -329.92192 0 Loop time of 0.362225 on 1 procs for 444 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 = -329.914654046 -329.921919854 -329.921919854 Force two-norm initial, final = 1.30475 5.39599e-05 Force max component initial, final = 1.26146 4.66772e-05 Final line search alpha, max atom move = 1 4.66772e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27648 | 0.27648 | 0.27648 | 0.0 | 76.33 Neigh | 0.030424 | 0.030424 | 0.030424 | 0.0 | 8.40 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 3.18 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.11 Other | | 0.04333 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685194 -330.0007 -330.0007 -386.6005 -9.0301445 -46.883275 -1103.8881 -330.0007 0 1685200 -330.00752 -330.00752 226.90813 86.682147 249.52 344.52226 -330.00752 0 1685300 -330.00946 -330.00946 13.690662 7.4180321 24.907505 8.7464493 -330.00946 0 1685400 -330.00955 -330.00955 0.21288586 2.4394634 0.81284547 -2.6136513 -330.00955 0 1685500 -330.00955 -330.00955 0.34929889 0.42823044 -0.011265339 0.63093157 -330.00955 0 1685600 -330.00955 -330.00955 0.37752047 0.15541831 -0.10059004 1.0777331 -330.00955 0 1685700 -330.00955 -330.00955 0.29573946 0.52010898 0.26717952 0.099929882 -330.00955 0 1685800 -330.00955 -330.00955 0.046515099 0.051520093 0.011152185 0.076873017 -330.00955 0 1685900 -330.00955 -330.00955 -0.0016905256 -0.00082391212 -0.0046767614 0.00042909676 -330.00955 0 1686000 -330.00955 -330.00955 -0.00024634473 -0.0025333588 -0.002629987 0.0044243116 -330.00955 0 1686081 -330.00955 -330.00955 -0.00023791001 -0.00038371605 -0.00017418399 -0.00015582998 -330.00955 0 Loop time of 0.838284 on 1 procs for 887 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 = -330.000698239 -330.009554568 -330.009554568 Force two-norm initial, final = 1.4182 1.07593e-06 Force max component initial, final = 1.36972 4.75861e-07 Final line search alpha, max atom move = 1 4.75861e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64827 | 0.64827 | 0.64827 | 0.0 | 77.33 Neigh | 0.078392 | 0.078392 | 0.078392 | 0.0 | 9.35 Comm | 0.049957 | 0.049957 | 0.049957 | 0.0 | 5.96 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.06068 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686081 -330.09456 -330.09456 -398.35693 -20.667377 -33.957419 -1140.446 -330.09456 0 1686100 -330.10378 -330.10378 -30.503636 -29.524408 -40.768092 -21.218408 -330.10378 0 1686200 -330.10455 -330.10455 -3.3843783 -1.0211666 0.47542637 -9.6073947 -330.10455 0 1686300 -330.10456 -330.10456 0.28052159 0.27653364 0.44357069 0.12146044 -330.10456 0 1686400 -330.10456 -330.10456 0.32367372 0.5642557 0.016238567 0.3905269 -330.10456 0 1686500 -330.10456 -330.10456 0.8263607 0.23450714 0.37100321 1.8735717 -330.10456 0 1686600 -330.10456 -330.10456 -0.013881873 -0.0078851584 -0.010080744 -0.023679716 -330.10456 0 1686700 -330.10456 -330.10456 -0.000737396 -0.00079007619 0.00030057051 -0.0017226823 -330.10456 0 1686800 -330.10456 -330.10456 -8.1329519e-08 5.2388959e-06 2.103727e-06 -7.5866114e-06 -330.10456 0 1686812 -330.10456 -330.10456 9.6708563e-08 -1.5369521e-05 1.5434764e-05 2.2488332e-07 -330.10456 0 Loop time of 0.593358 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.094559537 -330.104559434 -330.104559434 Force two-norm initial, final = 1.46723 2.91285e-08 Force max component initial, final = 1.41458 1.91385e-08 Final line search alpha, max atom move = 1 1.91385e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47612 | 0.47612 | 0.47612 | 0.0 | 80.24 Neigh | 0.04271 | 0.04271 | 0.04271 | 0.0 | 7.20 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 3.29 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.05411 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686812 -330.1916 -330.1916 -400.18539 -49.823481 -19.61217 -1131.1205 -330.1916 0 1686900 -330.20194 -330.20194 42.072948 57.165518 45.018715 24.034612 -330.20194 0 1687000 -330.2021 -330.2021 5.1093428 8.4278229 0.52759796 6.3726076 -330.2021 0 1687100 -330.2021 -330.2021 0.11290025 -0.088501408 -0.13243907 0.55964123 -330.2021 0 1687200 -330.2021 -330.2021 -0.010545622 -0.0026013518 -0.011088799 -0.017946717 -330.2021 0 1687300 -330.2021 -330.2021 -0.0014839573 -0.0019135778 -0.0014213701 -0.001116924 -330.2021 0 1687400 -330.2021 -330.2021 -4.5313229e-06 -4.5646802e-06 -4.5654049e-06 -4.4638836e-06 -330.2021 0 1687500 -330.2021 -330.2021 2.7990282e-07 1.8639414e-07 3.9881166e-07 2.5450267e-07 -330.2021 0 1687558 -330.2021 -330.2021 -6.770515e-09 2.7531113e-08 -3.9253316e-08 -8.5893415e-09 -330.2021 0 Loop time of 0.564592 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191604873 -330.202098197 -330.202098197 Force two-norm initial, final = 1.4584 6.12386e-11 Force max component initial, final = 1.40253 4.86552e-11 Final line search alpha, max atom move = 1 4.86552e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45974 | 0.45974 | 0.45974 | 0.0 | 81.43 Neigh | 0.035651 | 0.035651 | 0.035651 | 0.0 | 6.31 Comm | 0.018061 | 0.018061 | 0.018061 | 0.0 | 3.20 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.12 Other | | 0.05033 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687558 -330.28578 -330.28578 -384.19461 -89.677617 3.9317839 -1066.838 -330.28578 0 1687600 -330.29557 -330.29557 -109.03967 -130.19614 -25.018209 -171.90466 -330.29557 0 1687700 -330.29586 -330.29586 2.3698189 3.2550513 4.1682861 -0.31388054 -330.29586 0 1687800 -330.29587 -330.29587 -1.8146922 -3.661072 0.28204975 -2.0650545 -330.29587 0 1687900 -330.29587 -330.29587 0.59210989 -0.20914249 1.5396076 0.44586462 -330.29587 0 1688000 -330.29587 -330.29587 -0.25957047 -0.21596267 -0.56973153 0.006982793 -330.29587 0 1688100 -330.29587 -330.29587 -0.016540285 -0.013191245 -0.042225936 0.0057963238 -330.29587 0 1688200 -330.29587 -330.29587 0.0019490097 -0.0042288525 0.0071184844 0.0029573972 -330.29587 0 1688276 -330.29587 -330.29587 -1.7017412e-06 -3.2869679e-05 -5.4012064e-05 8.1776519e-05 -330.29587 0 Loop time of 0.563454 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 = energy tolerance Energy initial, next-to-last, final = -330.285779768 -330.29587063 -330.29587063 Force two-norm initial, final = 1.38081 5.20879e-07 Force max component initial, final = 1.32237 1.53113e-07 Final line search alpha, max atom move = 1 1.53113e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46153 | 0.46153 | 0.46153 | 0.0 | 81.91 Neigh | 0.030926 | 0.030926 | 0.030926 | 0.0 | 5.49 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 3.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.11 Other | | 0.05235 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688276 -330.36969 -330.36969 -336.18353 -125.68049 41.735761 -924.60587 -330.36969 0 1688300 -330.37747 -330.37747 14.488757 17.366542 16.686481 9.4132481 -330.37747 0 1688400 -330.37802 -330.37802 -6.1152189 1.0250216 -7.9176996 -11.452979 -330.37802 0 1688500 -330.37805 -330.37805 -6.0379133 -7.0172461 -4.7099645 -6.3865293 -330.37805 0 1688600 -330.37805 -330.37805 -0.66517088 -0.53815983 0.21428452 -1.6716373 -330.37805 0 1688700 -330.37805 -330.37805 -0.24946353 -0.38614111 -0.26717048 -0.095078986 -330.37805 0 1688800 -330.37805 -330.37805 0.032161688 0.03383033 0.089908818 -0.027254083 -330.37805 0 1688900 -330.37805 -330.37805 0.023891698 0.016348643 0.032627303 0.022699148 -330.37805 0 1688912 -330.37805 -330.37805 0.0055545157 0.01014064 -0.010924199 0.017447106 -330.37805 0 Loop time of 0.496939 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369689052 -330.378052575 -330.378052575 Force two-norm initial, final = 1.20601 2.89779e-05 Force max component initial, final = 1.14571 2.16253e-05 Final line search alpha, max atom move = 1 2.16253e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39211 | 0.39211 | 0.39211 | 0.0 | 78.91 Neigh | 0.044112 | 0.044112 | 0.044112 | 0.0 | 8.88 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.31 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.04352 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688912 -330.4349 -330.4349 -250.61526 -152.00754 83.058927 -682.89717 -330.4349 0 1689000 -330.44011 -330.44011 -5.0296042 -7.6264905 -2.075486 -5.3868361 -330.44011 0 1689100 -330.44016 -330.44016 -1.2881214 -1.4829384 -1.2983047 -1.0831211 -330.44016 0 1689200 -330.44016 -330.44016 -0.51398721 -1.3562174 -0.092897097 -0.092847124 -330.44016 0 1689300 -330.44016 -330.44016 -0.015246864 1.1877009 -0.34520533 -0.88823616 -330.44016 0 1689400 -330.44016 -330.44016 -1.6549525e-06 -0.010127118 0.010641952 -0.00051979916 -330.44016 0 1689500 -330.44016 -330.44016 -0.0012635718 -0.00031946815 -0.0018591644 -0.0016120828 -330.44016 0 1689600 -330.44016 -330.44016 -0.00016268495 -2.5855658e-05 -0.00032071781 -0.00014148137 -330.44016 0 1689700 -330.44016 -330.44016 2.1624387e-08 5.073072e-08 9.8645566e-09 4.277883e-09 -330.44016 0 1689775 -330.44016 -330.44016 -7.1644448e-09 -1.194474e-08 2.2322015e-09 -1.1780796e-08 -330.44016 0 Loop time of 0.681354 on 1 procs for 863 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 = -330.434897083 -330.440164849 -330.440164849 Force two-norm initial, final = 0.909619 2.11466e-11 Force max component initial, final = 0.84597 1.47931e-11 Final line search alpha, max atom move = 1 1.47931e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56879 | 0.56879 | 0.56879 | 0.0 | 83.48 Neigh | 0.03319 | 0.03319 | 0.03319 | 0.0 | 4.87 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 2.96 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.11 Other | | 0.05829 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689775 -330.47477 -330.47477 -122.03691 -149.91754 128.00965 -344.20283 -330.47477 0 1689800 -330.47627 -330.47627 13.541616 33.224664 39.198444 -31.79826 -330.47627 0 1689900 -330.47641 -330.47641 4.1886752 9.4115548 4.8400692 -1.6855983 -330.47641 0 1690000 -330.47641 -330.47641 2.2066715 4.1031842 -0.63219504 3.1490255 -330.47641 0 1690100 -330.47642 -330.47642 1.7888731 4.119873 1.9636759 -0.71692946 -330.47642 0 1690200 -330.47642 -330.47642 -0.93087231 -0.75315841 -1.3348159 -0.70464261 -330.47642 0 1690300 -330.47642 -330.47642 -1.0624104 -1.7786447 0.1523323 -1.5609187 -330.47642 0 1690400 -330.47642 -330.47642 -0.68128707 -0.35859324 -0.54468763 -1.1405804 -330.47642 0 1690500 -330.47642 -330.47642 -0.1484495 0.17064778 0.19345412 -0.8094504 -330.47642 0 1690570 -330.47642 -330.47642 0.00066783196 -0.0017156433 0.00040010084 0.0033190383 -330.47642 0 Loop time of 0.646741 on 1 procs for 795 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 = -330.474774141 -330.476424668 -330.476424668 Force two-norm initial, final = 0.510009 6.37885e-06 Force max component initial, final = 0.4263 4.11128e-06 Final line search alpha, max atom move = 1 4.11128e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53523 | 0.53523 | 0.53523 | 0.0 | 82.76 Neigh | 0.036288 | 0.036288 | 0.036288 | 0.0 | 5.61 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 2.99 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.12 Other | | 0.05499 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690570 -330.48715 -330.48715 0.84444831 -149.5422 171.95927 -19.883723 -330.48715 0 1690600 -330.48727 -330.48727 13.026262 6.6223211 12.893976 19.562488 -330.48727 0 1690700 -330.48728 -330.48728 -1.036039 -0.10244088 -2.3478717 -0.65780426 -330.48728 0 1690800 -330.48728 -330.48728 -0.68336499 -2.3593439 2.6481914 -2.3389425 -330.48728 0 1690900 -330.48728 -330.48728 -0.38598072 -0.34593443 0.32925518 -1.1412629 -330.48728 0 1691000 -330.48728 -330.48728 0.069802225 -0.23024577 0.27181631 0.16783614 -330.48728 0 1691100 -330.48728 -330.48728 0.019673876 0.0022330436 0.031067894 0.02572069 -330.48728 0 1691200 -330.48728 -330.48728 0.0020504826 0.0013301723 0.003220906 0.0016003694 -330.48728 0 1691300 -330.48728 -330.48728 -0.00053955138 -0.00038420281 -0.00043260125 -0.00080185008 -330.48728 0 1691400 -330.48728 -330.48728 -1.3658905e-06 -1.0911184e-06 -2.0673044e-06 -9.3924889e-07 -330.48728 0 1691428 -330.48728 -330.48728 -1.9386937e-07 -4.6024082e-07 1.8575158e-07 -3.0711888e-07 -330.48728 0 Loop time of 0.657974 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487151702 -330.487281605 -330.487281605 Force two-norm initial, final = 0.285293 7.2747e-10 Force max component initial, final = 0.212949 5.70067e-10 Final line search alpha, max atom move = 1 5.70067e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56121 | 0.56121 | 0.56121 | 0.0 | 85.29 Neigh | 0.011776 | 0.011776 | 0.011776 | 0.0 | 1.79 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 3.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.12 Other | | 0.06417 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691428 -330.47461 -330.47461 114.02543 -162.75026 224.29289 280.53367 -330.47461 0 1691500 -330.4754 -330.4754 -4.2982021 -13.251732 13.927623 -13.570498 -330.4754 0 1691600 -330.47541 -330.47541 -1.1658363 -0.62841376 -2.1927861 -0.67630901 -330.47541 0 1691700 -330.47541 -330.47541 -0.57718197 -0.59116036 -1.3316652 0.19127965 -330.47541 0 1691800 -330.47541 -330.47541 0.001996889 -0.020059921 -0.033218084 0.059268672 -330.47541 0 1691900 -330.47541 -330.47541 -0.00041337633 0.0021634488 -0.00098377536 -0.0024198024 -330.47541 0 1691956 -330.47541 -330.47541 -0.00049940199 -0.00056851919 -0.00047837143 -0.00045131536 -330.47541 0 Loop time of 0.565547 on 1 procs for 528 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 = -330.474612446 -330.475411519 -330.475411519 Force two-norm initial, final = 0.499904 1.07746e-06 Force max component initial, final = 0.347403 7.04307e-07 Final line search alpha, max atom move = 1 7.04307e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45716 | 0.45716 | 0.45716 | 0.0 | 80.83 Neigh | 0.016892 | 0.016892 | 0.016892 | 0.0 | 2.99 Comm | 0.012715 | 0.012715 | 0.012715 | 0.0 | 2.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.0782 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1691956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691956 -330.44392 -330.44392 178.82297 -179.01109 245.06428 470.41572 -330.44392 0 1692000 -330.4458 -330.4458 6.5618776 2.1603552 -7.195689 24.720966 -330.4458 0 1692100 -330.44585 -330.44585 -0.71639521 -1.1545072 -0.29184158 -0.7028368 -330.44585 0 1692200 -330.44585 -330.44585 -0.0056358464 -0.0059999275 -0.017906986 0.006999374 -330.44585 0 1692300 -330.44585 -330.44585 -0.002781017 0.0041581287 -0.015270319 0.0027691391 -330.44585 0 1692400 -330.44585 -330.44585 0.00080164119 -0.00065192126 -0.00058606642 0.0036429113 -330.44585 0 1692500 -330.44585 -330.44585 2.5859779e-05 7.4464031e-05 -7.966863e-06 1.108217e-05 -330.44585 0 1692508 -330.44585 -330.44585 1.9488527e-06 -2.5248313e-05 5.9970371e-06 2.5097834e-05 -330.44585 0 Loop time of 0.671814 on 1 procs for 552 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 = -330.443923224 -330.445848477 -330.445848477 Force two-norm initial, final = 0.715307 4.60312e-08 Force max component initial, final = 0.582591 3.12833e-08 Final line search alpha, max atom move = 1 3.12833e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58535 | 0.58535 | 0.58535 | 0.0 | 87.13 Neigh | 0.021939 | 0.021939 | 0.021939 | 0.0 | 3.27 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 1.96 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.05071 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1692508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692508 -330.47968 -330.47968 -149.33153 -28.594083 -7.4023 -411.9982 -330.47968 0 1692600 -330.48141 -330.48141 -0.72071555 -0.13217903 -3.5714377 1.5414701 -330.48141 0 1692700 -330.48141 -330.48141 0.13801001 -0.046816474 -0.032594497 0.493441 -330.48141 0 1692800 -330.48141 -330.48141 -0.032962403 0.0015592255 0.033826164 -0.1342726 -330.48141 0 1692900 -330.48141 -330.48141 -0.028651705 -0.028080572 -0.022183649 -0.035690893 -330.48141 0 1693000 -330.48141 -330.48141 0.0018166875 0.0039619605 0.0014156631 7.2438884e-05 -330.48141 0 1693019 -330.48141 -330.48141 -0.0031781052 0.00067361117 -0.014349776 0.0041418495 -330.48141 0 Loop time of 0.436451 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.479680939 -330.481411307 -330.481411307 Force two-norm initial, final = 0.534738 1.87707e-05 Force max component initial, final = 0.510304 1.77696e-05 Final line search alpha, max atom move = 1 1.77696e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35148 | 0.35148 | 0.35148 | 0.0 | 80.53 Neigh | 0.029484 | 0.029484 | 0.029484 | 0.0 | 6.76 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 3.27 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04061 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1693019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693019 -330.44343 -330.44343 173.12906 -199.17452 248.32051 470.24118 -330.44343 0 1693100 -330.44537 -330.44537 17.467463 3.4979333 30.117246 18.78721 -330.44537 0 1693200 -330.44538 -330.44538 0.15481269 0.12765778 0.14933021 0.18745009 -330.44538 0 1693300 -330.44538 -330.44538 1.1671599 0.70450638 1.3322631 1.4647102 -330.44538 0 1693400 -330.44538 -330.44538 -0.043481085 -0.054772579 -0.07040802 -0.0052626573 -330.44538 0 1693445 -330.44538 -330.44538 0.01895879 0.015765795 0.023625858 0.017484717 -330.44538 0 Loop time of 0.390911 on 1 procs for 426 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 = -330.443430004 -330.445378967 -330.445378967 Force two-norm initial, final = 0.725322 4.18262e-05 Force max component initial, final = 0.582377 2.92575e-05 Final line search alpha, max atom move = 1 2.92575e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31502 | 0.31502 | 0.31502 | 0.0 | 80.59 Neigh | 0.025111 | 0.025111 | 0.025111 | 0.0 | 6.42 Comm | 0.012518 | 0.012518 | 0.012518 | 0.0 | 3.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.12 Other | | 0.0377 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1693445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693445 -330.40135 -330.40135 176.22563 -188.63977 224.80635 492.51031 -330.40135 0 1693500 -330.40338 -330.40338 16.160247 -12.451386 21.37726 39.554868 -330.40338 0 1693600 -330.40341 -330.40341 -0.22307649 -0.36639402 0.22187995 -0.52471539 -330.40341 0 1693700 -330.40341 -330.40341 0.45785937 0.71596769 0.083675315 0.5739351 -330.40341 0 1693800 -330.40341 -330.40341 -0.0013823461 -0.00057652837 -0.0034794674 -9.1042673e-05 -330.40341 0 1693847 -330.40341 -330.40341 -0.035282576 -0.030521785 -0.030609425 -0.044716517 -330.40341 0 Loop time of 0.3416 on 1 procs for 402 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 = -330.401347546 -330.403412972 -330.403412972 Force two-norm initial, final = 0.733923 7.71653e-05 Force max component initial, final = 0.610025 5.53778e-05 Final line search alpha, max atom move = 1 5.53778e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27321 | 0.27321 | 0.27321 | 0.0 | 79.98 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 7.41 Comm | 0.01117 | 0.01117 | 0.01117 | 0.0 | 3.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.12 Other | | 0.03142 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1693847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693847 -330.35925 -330.35925 166.22678 -154.17317 192.23846 460.61505 -330.35925 0 1693900 -330.36096 -330.36096 1.1914395 0.86729386 3.5228402 -0.81581562 -330.36096 0 1694000 -330.36098 -330.36098 -0.47279411 -0.71879598 -0.6094891 -0.090097245 -330.36098 0 1694100 -330.36099 -330.36099 -0.44243314 -0.20194194 -0.38126326 -0.74409422 -330.36099 0 1694200 -330.36099 -330.36099 -0.18937305 -0.27254911 -0.10563923 -0.18993081 -330.36099 0 1694300 -330.36099 -330.36099 0.010414616 0.026685509 0.02810546 -0.023547121 -330.36099 0 1694400 -330.36099 -330.36099 0.058911166 0.080210302 0.045113805 0.051409391 -330.36099 0 1694500 -330.36099 -330.36099 0.0070390753 0.02194324 0.0019455979 -0.0027716122 -330.36099 0 1694600 -330.36099 -330.36099 0.030151523 0.031831844 0.030149133 0.028473591 -330.36099 0 1694700 -330.36099 -330.36099 1.0390971e-05 -7.5672575e-07 -8.3697343e-05 0.00011562698 -330.36099 0 1694800 -330.36099 -330.36099 6.6812035e-06 -1.2696776e-05 1.9178554e-05 1.3561833e-05 -330.36099 0 1694900 -330.36099 -330.36099 1.0581766e-07 1.3296782e-07 1.3184659e-07 5.2638586e-08 -330.36099 0 1694905 -330.36099 -330.36099 -1.6689511e-08 -2.2936402e-07 -3.6923616e-07 5.4853164e-07 -330.36099 0 Loop time of 1.08977 on 1 procs for 1058 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359251819 -330.360985099 -330.360985099 Force two-norm initial, final = 0.669776 8.72771e-10 Force max component initial, final = 0.570585 6.79402e-10 Final line search alpha, max atom move = 1 6.79402e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92279 | 0.92279 | 0.92279 | 0.0 | 84.68 Neigh | 0.021572 | 0.021572 | 0.021572 | 0.0 | 1.98 Comm | 0.027323 | 0.027323 | 0.027323 | 0.0 | 2.51 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.10 Other | | 0.1168 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694905 -330.32135 -330.32135 151.67498 -95.286114 154.98416 395.32689 -330.32135 0 1695000 -330.32259 -330.32259 -0.4611058 1.7245787 -2.7204579 -0.38743814 -330.32259 0 1695100 -330.3226 -330.3226 0.42573877 0.26836321 2.119867 -1.1110139 -330.3226 0 1695200 -330.3226 -330.3226 -0.096052844 -0.14990485 0.21792758 -0.35618127 -330.3226 0 1695300 -330.3226 -330.3226 0.0016375028 0.015554623 0.01024102 -0.020883135 -330.3226 0 1695400 -330.3226 -330.3226 -0.010883478 0.065165367 -0.0057576675 -0.092058133 -330.3226 0 1695500 -330.3226 -330.3226 -0.0084459505 -0.04753944 -0.014983862 0.03718545 -330.3226 0 1695600 -330.3226 -330.3226 -4.2935532e-05 -0.023018423 0.037266714 -0.014377098 -330.3226 0 1695610 -330.3226 -330.3226 0.056668507 0.020345985 0.080042945 0.06961659 -330.3226 0 Loop time of 0.609412 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 = energy tolerance Energy initial, next-to-last, final = -330.32134654 -330.322600499 -330.322600499 Force two-norm initial, final = 0.559228 0.000134133 Force max component initial, final = 0.48976 9.91679e-05 Final line search alpha, max atom move = 1 9.91679e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49486 | 0.49486 | 0.49486 | 0.0 | 81.20 Neigh | 0.036754 | 0.036754 | 0.036754 | 0.0 | 6.03 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 3.20 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.12 Other | | 0.05739 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695610 -330.29113 -330.29113 127.49593 -27.885358 112.23439 298.13874 -330.29113 0 1695700 -330.29187 -330.29187 5.1133 -10.739384 5.6627462 20.416537 -330.29187 0 1695800 -330.29187 -330.29187 0.38333899 0.4515552 -0.22525265 0.9237144 -330.29187 0 1695900 -330.29187 -330.29187 -0.012336925 0.01240501 -0.041989268 -0.0074265161 -330.29187 0 1696000 -330.29187 -330.29187 0.0018715529 -0.0077156376 0.0026478561 0.01068244 -330.29187 0 1696100 -330.29187 -330.29187 0.00177515 0.0025454436 0.0013292834 0.0014507231 -330.29187 0 1696200 -330.29187 -330.29187 0.0003055834 0.00036820808 -0.00012389604 0.00067243815 -330.29187 0 1696300 -330.29187 -330.29187 9.0881321e-07 3.0811507e-06 -1.8101526e-06 1.4554415e-06 -330.29187 0 1696320 -330.29187 -330.29187 1.6265661e-06 3.1151707e-06 -2.0677221e-07 1.9712998e-06 -330.29187 0 Loop time of 0.58099 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 = -330.291130395 -330.291873214 -330.291873214 Force two-norm initial, final = 0.412205 1.24558e-08 Force max component initial, final = 0.369394 3.86027e-09 Final line search alpha, max atom move = 1 3.86027e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48746 | 0.48746 | 0.48746 | 0.0 | 83.90 Neigh | 0.018607 | 0.018607 | 0.018607 | 0.0 | 3.20 Comm | 0.017687 | 0.017687 | 0.017687 | 0.0 | 3.04 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.12 Other | | 0.05639 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696320 -330.27096 -330.27096 87.096662 13.898935 65.950369 181.44068 -330.27096 0 1696400 -330.27126 -330.27126 -1.8663328 -1.7747427 4.0417121 -7.8659678 -330.27126 0 1696500 -330.27126 -330.27126 -0.32708035 0.38327568 -0.45787149 -0.90664523 -330.27126 0 1696600 -330.27126 -330.27126 0.00058069526 0.15885251 -0.16278089 0.0056704684 -330.27126 0 1696700 -330.27126 -330.27126 0.20942629 0.072979165 0.30368468 0.25161501 -330.27126 0 1696800 -330.27126 -330.27126 0.018480823 -0.020490335 0.039353289 0.036579513 -330.27126 0 1696900 -330.27126 -330.27126 0.0039251002 -0.010601215 0.025850685 -0.0034741695 -330.27126 0 1696999 -330.27126 -330.27126 -7.871261e-06 -1.1184535e-05 -0.0003416554 0.00032922615 -330.27126 0 Loop time of 0.71322 on 1 procs for 679 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 = -330.270963798 -330.271263067 -330.271263067 Force two-norm initial, final = 0.250506 8.05007e-07 Force max component initial, final = 0.224827 4.23384e-07 Final line search alpha, max atom move = 1 4.23384e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6127 | 0.6127 | 0.6127 | 0.0 | 85.91 Neigh | 0.015054 | 0.015054 | 0.015054 | 0.0 | 2.11 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.06793 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1696999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696999 -330.2619 -330.2619 24.143605 8.3343198 16.637647 47.458848 -330.2619 0 1697000 -330.2619 -330.2619 -12.989971 -20.98892 -17.180744 -0.80024984 -330.2619 0 1697100 -330.26194 -330.26194 1.1624808 1.7242567 0.41220676 1.350979 -330.26194 0 1697200 -330.26194 -330.26194 -0.26302351 -0.4983462 -0.30510977 0.014385424 -330.26194 0 1697300 -330.26194 -330.26194 -0.045071618 -0.0098579544 -0.031523252 -0.093833648 -330.26194 0 1697400 -330.26194 -330.26194 -0.0096528628 -0.013591883 -0.012745857 -0.0026208482 -330.26194 0 1697500 -330.26194 -330.26194 -0.0001214412 8.3015017e-06 -0.00026254894 -0.00011007615 -330.26194 0 1697600 -330.26194 -330.26194 -2.7336492e-06 -2.1338442e-06 -2.2893025e-06 -3.7778009e-06 -330.26194 0 1697700 -330.26194 -330.26194 -1.4066716e-07 -1.5695253e-07 -1.7190853e-07 -9.3140419e-08 -330.26194 0 1697748 -330.26194 -330.26194 -1.5761044e-09 6.7978802e-10 -5.5187249e-09 1.1062361e-10 -330.26194 0 Loop time of 0.621787 on 1 procs for 749 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 = -330.261896199 -330.26193579 -330.26193579 Force two-norm initial, final = 0.0686724 2.11512e-11 Force max component initial, final = 0.0588114 6.83901e-12 Final line search alpha, max atom move = 1 6.83901e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53439 | 0.53439 | 0.53439 | 0.0 | 85.94 Neigh | 0.0062227 | 0.0062227 | 0.0062227 | 0.0 | 1.00 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.98 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.06167 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1697748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697748 -330.26414 -330.26414 -48.888611 -22.174003 -33.370911 -91.120918 -330.26414 0 1697800 -330.2642 -330.2642 -2.6596521 -0.14234531 -3.7179685 -4.1186426 -330.2642 0 1697900 -330.2642 -330.2642 0.44895765 0.26336207 0.91531748 0.16819341 -330.2642 0 1698000 -330.2642 -330.2642 -0.1010599 -0.17258585 -0.10635123 -0.024242632 -330.2642 0 1698100 -330.2642 -330.2642 -0.0072588551 -0.0099545308 0.0043470843 -0.016169119 -330.2642 0 1698200 -330.2642 -330.2642 6.5818435e-05 0.00039769441 -6.7780354e-05 -0.00013245876 -330.2642 0 1698300 -330.2642 -330.2642 5.6324328e-05 6.9242557e-05 4.9191264e-05 5.0539162e-05 -330.2642 0 1698400 -330.2642 -330.2642 -2.2749674e-07 -3.1476775e-07 -7.6925613e-08 -2.9079684e-07 -330.2642 0 1698482 -330.2642 -330.2642 -5.2956078e-09 -5.2797195e-09 8.3213262e-09 -1.892843e-08 -330.2642 0 Loop time of 0.678156 on 1 procs for 734 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 = -330.264140097 -330.264203434 -330.264203434 Force two-norm initial, final = 0.127017 3.10367e-11 Force max component initial, final = 0.11292 2.34566e-11 Final line search alpha, max atom move = 1 2.34566e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57146 | 0.57146 | 0.57146 | 0.0 | 84.27 Neigh | 0.0095735 | 0.0095735 | 0.0095735 | 0.0 | 1.41 Comm | 0.03827 | 0.03827 | 0.03827 | 0.0 | 5.64 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.05802 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1698482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698482 -330.27753 -330.27753 -109.81702 -29.774567 -80.522981 -219.15352 -330.27753 0 1698500 -330.27786 -330.27786 -4.7858801 -3.3308545 -8.2156554 -2.8111303 -330.27786 0 1698600 -330.2779 -330.2779 -1.9869936 -7.2325836 -0.93353058 2.2051333 -330.2779 0 1698700 -330.2779 -330.2779 0.68189146 -0.029732456 0.10866298 1.9667439 -330.2779 0 1698800 -330.2779 -330.2779 0.088013663 0.082778226 -0.94385983 1.1251226 -330.2779 0 1698900 -330.2779 -330.2779 -0.025870944 0.19961917 -0.37219599 0.094963996 -330.2779 0 1699000 -330.2779 -330.2779 0.0079354382 0.005369592 -0.0078744319 0.026311154 -330.2779 0 1699100 -330.2779 -330.2779 0.00010005222 0.00056578721 -0.00023206353 -3.3567031e-05 -330.2779 0 1699104 -330.2779 -330.2779 1.5893558e-05 2.8083453e-05 -7.974363e-05 9.9340851e-05 -330.2779 0 Loop time of 0.523596 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277532222 -330.277895903 -330.277895903 Force two-norm initial, final = 0.300938 2.47242e-07 Force max component initial, final = 0.27157 1.23101e-07 Final line search alpha, max atom move = 1 1.23101e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44265 | 0.44265 | 0.44265 | 0.0 | 84.54 Neigh | 0.012918 | 0.012918 | 0.012918 | 0.0 | 2.47 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 3.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.12 Other | | 0.05133 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1699104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699104 -330.30121 -330.30121 -147.34476 8.122833 -122.37724 -327.77988 -330.30121 0 1699200 -330.30205 -330.30205 -2.1224059 -2.3112198 -4.1084765 0.052478456 -330.30205 0 1699300 -330.30205 -330.30205 -1.0514288 -2.048959 0.056820224 -1.1621477 -330.30205 0 1699400 -330.30205 -330.30205 -0.88124229 -1.5793532 -1.2909311 0.22655738 -330.30205 0 1699500 -330.30205 -330.30205 -0.35823837 -0.46434869 -0.68531032 0.074943895 -330.30205 0 1699600 -330.30205 -330.30205 -0.0050220841 -0.0083765511 -0.014342449 0.0076527478 -330.30205 0 1699700 -330.30205 -330.30205 -0.0030991001 -0.0034243835 0.027431043 -0.03330396 -330.30205 0 1699731 -330.30205 -330.30205 -0.00024097308 0.00077226085 -0.0013078948 -0.00018728528 -330.30205 0 Loop time of 0.527099 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301212712 -330.302052865 -330.302052865 Force two-norm initial, final = 0.447926 2.45697e-06 Force max component initial, final = 0.406139 1.62038e-06 Final line search alpha, max atom move = 1 1.62038e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44105 | 0.44105 | 0.44105 | 0.0 | 83.68 Neigh | 0.018698 | 0.018698 | 0.018698 | 0.0 | 3.55 Comm | 0.016122 | 0.016122 | 0.016122 | 0.0 | 3.06 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.05051 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1699731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699731 -330.33318 -330.33318 -171.46017 68.608016 -161.49471 -421.49382 -330.33318 0 1699800 -330.33455 -330.33455 -16.820404 -15.045966 2.3055665 -37.720814 -330.33455 0 1699900 -330.33457 -330.33457 0.69565275 -0.0065954326 1.3870896 0.70646403 -330.33457 0 1700000 -330.33457 -330.33457 0.60641393 0.23453904 1.0019124 0.58279036 -330.33457 0 1700100 -330.33457 -330.33457 -0.061864063 0.34769481 -0.42187178 -0.11141522 -330.33457 0 1700200 -330.33457 -330.33457 0.0012518757 -0.0080181722 -0.0072871015 0.019060901 -330.33457 0 1700300 -330.33457 -330.33457 0.043314326 0.055229865 0.04986411 0.024849002 -330.33457 0 1700400 -330.33457 -330.33457 -0.00044718013 7.4640589e-05 -0.0005531907 -0.00086299027 -330.33457 0 1700500 -330.33457 -330.33457 -1.0488082e-05 -1.0334267e-05 -1.0195249e-05 -1.0934731e-05 -330.33457 0 1700600 -330.33457 -330.33457 -3.7393746e-10 2.97828e-09 -6.4986729e-10 -3.4502251e-09 -330.33457 0 1700625 -330.33457 -330.33457 -1.5222895e-09 -5.340127e-09 -1.4582824e-08 1.5356083e-08 -330.33457 0 Loop time of 0.96276 on 1 procs for 894 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333176354 -330.334572022 -330.334572022 Force two-norm initial, final = 0.583621 3.04687e-11 Force max component initial, final = 0.522192 1.90266e-11 Final line search alpha, max atom move = 1 1.90266e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82061 | 0.82061 | 0.82061 | 0.0 | 85.24 Neigh | 0.017894 | 0.017894 | 0.017894 | 0.0 | 1.86 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 2.39 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.1001 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700625 -330.37044 -330.37044 -189.60683 120.4387 -196.62758 -492.63161 -330.37044 0 1700700 -330.37238 -330.37238 -11.769797 -11.631574 -8.1993118 -15.478505 -330.37238 0 1700800 -330.37241 -330.37241 0.99767617 0.16667149 -0.17504892 3.0014059 -330.37241 0 1700900 -330.37241 -330.37241 0.52694615 0.58402718 0.71283619 0.28397508 -330.37241 0 1701000 -330.37241 -330.37241 1.8382776 2.7037533 2.6525208 0.15855873 -330.37241 0 1701100 -330.37241 -330.37241 -0.023399614 -0.022683085 0.10813457 -0.15565032 -330.37241 0 1701200 -330.37241 -330.37241 0.0097662946 0.0053170765 0.0010916359 0.022890171 -330.37241 0 1701300 -330.37241 -330.37241 0.0034304991 0.0012410949 0.01331157 -0.0042611678 -330.37241 0 1701396 -330.37241 -330.37241 6.5398641e-05 4.2077827e-05 0.00010131044 5.280766e-05 -330.37241 0 Loop time of 0.663764 on 1 procs for 771 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370442218 -330.372407036 -330.372407036 Force two-norm initial, final = 0.694064 3.49696e-07 Force max component initial, final = 0.610244 1.25489e-07 Final line search alpha, max atom move = 1 1.25489e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 82.95 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 4.77 Comm | 0.02015 | 0.02015 | 0.02015 | 0.0 | 3.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.12 Other | | 0.06044 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701396 -330.40932 -330.40932 -199.77279 153.09444 -226.00062 -526.41221 -330.40932 0 1701400 -330.40979 -330.40979 -298.20934 -591.67722 -67.466895 -235.48389 -330.40979 0 1701500 -330.41169 -330.41169 4.7172092 4.8995609 12.500986 -3.2489188 -330.41169 0 1701600 -330.41169 -330.41169 1.2207887 1.3139625 2.2643161 0.084087479 -330.41169 0 1701700 -330.41169 -330.41169 0.73546975 1.82515 0.6172386 -0.23597932 -330.41169 0 1701800 -330.41169 -330.41169 -0.049652459 0.0047000849 -0.042883389 -0.11077407 -330.41169 0 1701900 -330.41169 -330.41169 -0.0096276266 -0.023064937 -0.00060603387 -0.0052119088 -330.41169 0 1702000 -330.41169 -330.41169 -0.026395802 -0.038128071 -0.02904045 -0.012018883 -330.41169 0 1702100 -330.41169 -330.41169 -0.0041710156 -0.055475452 0.096916081 -0.053953676 -330.41169 0 1702200 -330.41169 -330.41169 -0.00091681169 -0.00088965803 -0.00054888355 -0.0013118935 -330.41169 0 1702300 -330.41169 -330.41169 -3.491268e-06 -9.8694051e-06 -2.3830056e-05 2.3225658e-05 -330.41169 0 1702400 -330.41169 -330.41169 -2.7877399e-08 -2.9912793e-08 -7.5364549e-08 2.1645146e-08 -330.41169 0 1702500 -330.41169 -330.41169 -7.6005712e-09 -1.2466449e-08 -6.0336685e-09 -4.3015964e-09 -330.41169 0 1702600 -330.41169 -330.41169 -3.6037373e-09 -9.8190355e-09 -7.9473245e-10 -1.9744408e-10 -330.41169 0 1702609 -330.41169 -330.41169 8.9026508e-09 9.403995e-09 -7.6131707e-10 1.8065275e-08 -330.41169 0 Loop time of 1.28742 on 1 procs for 1213 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 = -330.409323767 -330.411694137 -330.411694137 Force two-norm initial, final = 0.755508 2.81402e-11 Force max component initial, final = 0.651993 2.23787e-11 Final line search alpha, max atom move = 1 2.23787e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 86.77 Neigh | 0.026543 | 0.026543 | 0.026543 | 0.0 | 2.06 Comm | 0.03099 | 0.03099 | 0.03099 | 0.0 | 2.41 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.09 Other | | 0.1114 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702609 -330.44493 -330.44493 -192.56038 171.74104 -248.27544 -501.14673 -330.44493 0 1702700 -330.44718 -330.44718 -8.3889418 0.36637464 -10.534244 -14.998956 -330.44718 0 1702800 -330.4472 -330.4472 -1.4082195 -4.5540729 1.9155806 -1.5861663 -330.4472 0 1702900 -330.4472 -330.4472 -0.067038307 -0.035354718 -0.15115773 -0.014602471 -330.4472 0 1703000 -330.4472 -330.4472 0.011924552 0.029685891 -0.053047115 0.059134879 -330.4472 0 1703100 -330.4472 -330.4472 0.041337221 0.018418681 0.080178655 0.025414329 -330.4472 0 1703200 -330.4472 -330.4472 0.0015213166 0.0020926613 0.0020108202 0.0004604683 -330.4472 0 1703300 -330.4472 -330.4472 0.0006318231 0.00053925229 0.00053316622 0.00082305079 -330.4472 0 1703356 -330.4472 -330.4472 1.0470388e-05 1.3206751e-05 9.0025076e-06 9.201904e-06 -330.4472 0 Loop time of 0.692201 on 1 procs for 747 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 = -330.444928868 -330.447196346 -330.447196346 Force two-norm initial, final = 0.744117 7.66025e-08 Force max component initial, final = 0.620597 2.13914e-08 Final line search alpha, max atom move = 1 2.13914e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56831 | 0.56831 | 0.56831 | 0.0 | 82.10 Neigh | 0.040244 | 0.040244 | 0.040244 | 0.0 | 5.81 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 3.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.12 Other | | 0.0617 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703356 -330.47045 -330.47045 -148.87916 186.34967 -253.80277 -379.18437 -330.47045 0 1703400 -330.47184 -330.47184 -10.273845 24.275707 -27.375246 -27.721998 -330.47184 0 1703500 -330.47194 -330.47194 1.4621258 4.5164151 -0.60802805 0.47799043 -330.47194 0 1703600 -330.47195 -330.47195 1.7585185 -0.48614537 2.1648454 3.5968555 -330.47195 0 1703700 -330.47195 -330.47195 1.4670799 2.7595474 -0.11284422 1.7545366 -330.47195 0 1703800 -330.47195 -330.47195 0.067887667 0.10276139 0.077579071 0.023322538 -330.47195 0 1703900 -330.47195 -330.47195 0.0076878518 0.008237467 0.005604221 0.0092218674 -330.47195 0 1703957 -330.47195 -330.47195 0.002412504 0.00084315835 0.0029241053 0.0034702483 -330.47195 0 Loop time of 0.547418 on 1 procs for 601 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 = -330.470448018 -330.471950382 -330.471950382 Force two-norm initial, final = 0.624551 5.72516e-06 Force max component initial, final = 0.469492 4.29733e-06 Final line search alpha, max atom move = 1 4.29733e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44404 | 0.44404 | 0.44404 | 0.0 | 81.11 Neigh | 0.038669 | 0.038669 | 0.038669 | 0.0 | 7.06 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 3.06 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.04719 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703957 -330.47789 -330.47789 -59.300093 199.31082 -233.39495 -143.81615 -330.47789 0 1704000 -330.47828 -330.47828 -10.3996 9.1391653 -16.133125 -24.20484 -330.47828 0 1704100 -330.47831 -330.47831 -1.7199344 -2.5843913 -1.2866011 -1.2888108 -330.47831 0 1704200 -330.47831 -330.47831 -0.92103287 -0.57179709 -0.38366716 -1.8076344 -330.47831 0 1704300 -330.47831 -330.47831 -0.11381341 0.020138102 -0.38237356 0.020795229 -330.47831 0 1704400 -330.47831 -330.47831 -0.32863558 -0.11716553 0.14609227 -1.0148335 -330.47831 0 1704500 -330.47831 -330.47831 -0.17314285 -0.49410112 -0.18863614 0.1633087 -330.47831 0 1704600 -330.47831 -330.47831 -0.16640323 0.032995193 -0.23185453 -0.30035037 -330.47831 0 1704700 -330.47831 -330.47831 0.086276576 0.11363654 0.096603933 0.04858926 -330.47831 0 1704800 -330.47831 -330.47831 0.046468144 0.14050698 -0.025247326 0.024144774 -330.47831 0 1704900 -330.47831 -330.47831 0.0051543425 0.0097460161 0.0074852802 -0.0017682689 -330.47831 0 1704973 -330.47831 -330.47831 -0.0004728976 -0.0005247191 -0.00056106612 -0.00033290759 -330.47831 0 Loop time of 0.850824 on 1 procs for 1016 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.477891218 -330.478310098 -330.478310098 Force two-norm initial, final = 0.424324 1.03772e-06 Force max component initial, final = 0.288943 6.94757e-07 Final line search alpha, max atom move = 1 6.94757e-07 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7157 | 0.7157 | 0.7157 | 0.0 | 84.12 Neigh | 0.027234 | 0.027234 | 0.027234 | 0.0 | 3.20 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 3.03 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.12 Other | | 0.08086 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704973 -330.4604 -330.4604 88.63652 229.03758 -193.11675 229.98873 -330.4604 0 1705000 -330.46101 -330.46101 -39.136378 -49.333904 -61.148109 -6.9271198 -330.46101 0 1705100 -330.46106 -330.46106 1.074728 1.1205534 -0.41284716 2.5164778 -330.46106 0 1705200 -330.46107 -330.46107 1.309642 1.1854773 -0.21974856 2.9631974 -330.46107 0 1705300 -330.46107 -330.46107 0.46794597 0.35079087 0.64588628 0.40716076 -330.46107 0 1705400 -330.46107 -330.46107 1.5184238 -0.84422828 3.2566625 2.142837 -330.46107 0 1705500 -330.46107 -330.46107 0.19689989 0.37144855 0.21454555 0.0047055649 -330.46107 0 1705600 -330.46107 -330.46107 0.17083314 0.29360814 0.25956087 -0.040669597 -330.46107 0 1705700 -330.46107 -330.46107 0.078286033 -0.0047016971 0.40275547 -0.16319567 -330.46107 0 1705800 -330.46107 -330.46107 0.057153995 0.063273241 0.0067816682 0.10140708 -330.46107 0 1705900 -330.46107 -330.46107 0.043240706 0.028770841 0.0055284785 0.095422797 -330.46107 0 1705973 -330.46107 -330.46107 -0.019486256 -0.015053731 -0.0011037251 -0.042301312 -330.46107 0 Loop time of 1.28386 on 1 procs for 1000 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 = -330.460403212 -330.461068162 -330.461068162 Force two-norm initial, final = 0.475689 8.65404e-05 Force max component initial, final = 0.284709 5.23615e-05 Final line search alpha, max atom move = 1 5.23615e-05 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 84.49 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 2.23 Comm | 0.043846 | 0.043846 | 0.043846 | 0.0 | 3.42 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.08 Other | | 0.1254 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1705973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705973 -330.41277 -330.41277 308.5253 298.97549 -151.97193 778.57234 -330.41277 0 1706000 -330.41723 -330.41723 -43.084761 -24.526868 -62.251119 -42.476296 -330.41723 0 1706100 -330.41749 -330.41749 0.047369819 1.9973556 3.5082054 -5.3634515 -330.41749 0 1706200 -330.4175 -330.4175 0.45959755 0.96735811 0.48469488 -0.07326035 -330.4175 0 1706300 -330.4175 -330.4175 0.028292118 0.097273846 -0.19691619 0.1845187 -330.4175 0 1706400 -330.4175 -330.4175 -0.018391552 -0.019762077 -0.021827486 -0.013585093 -330.4175 0 1706500 -330.4175 -330.4175 0.0010912957 0.0014516863 0.00078330674 0.001038894 -330.4175 0 1706504 -330.4175 -330.4175 -0.00016568375 0.0010073171 2.1746034e-05 -0.0015261144 -330.4175 0 Loop time of 0.417361 on 1 procs for 531 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 = -330.412767765 -330.417497302 -330.417497302 Force two-norm initial, final = 1.08408 2.29283e-06 Force max component initial, final = 0.963889 1.88894e-06 Final line search alpha, max atom move = 1 1.88894e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34061 | 0.34061 | 0.34061 | 0.0 | 81.61 Neigh | 0.026269 | 0.026269 | 0.026269 | 0.0 | 6.29 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 3.12 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.13 Other | | 0.0368 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706504 -330.34012 -330.34012 448.84701 283.87482 -104.39631 1167.0625 -330.34012 0 1706600 -330.34956 -330.34956 -0.80989025 -0.0057934834 1.9016183 -4.3254956 -330.34956 0 1706700 -330.34963 -330.34963 0.74646905 -0.019446144 -0.24909959 2.5079529 -330.34963 0 1706800 -330.34963 -330.34963 0.19177939 0.16151472 0.29021033 0.12361313 -330.34963 0 1706900 -330.34963 -330.34963 0.10061637 -0.064660198 0.23531272 0.13119659 -330.34963 0 1707000 -330.34963 -330.34963 -0.18163633 -0.2903226 -0.056065971 -0.19852043 -330.34963 0 1707100 -330.34963 -330.34963 -0.0057048041 -0.0098289606 -0.0020795914 -0.0052058604 -330.34963 0 1707117 -330.34963 -330.34963 0.022182326 0.052722896 0.010647279 0.0031768035 -330.34963 0 Loop time of 0.548558 on 1 procs for 613 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34012255 -330.349626897 -330.349626897 Force two-norm initial, final = 1.5473 6.82539e-05 Force max component initial, final = 1.44517 6.53109e-05 Final line search alpha, max atom move = 1 6.53109e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44408 | 0.44408 | 0.44408 | 0.0 | 80.95 Neigh | 0.039366 | 0.039366 | 0.039366 | 0.0 | 7.18 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.04716 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707117 -330.25245 -330.25245 503.13087 212.31807 -58.841849 1355.9164 -330.25245 0 1707200 -330.26469 -330.26469 -2.3359107 -1.7800698 -4.5564529 -0.67120947 -330.26469 0 1707300 -330.26474 -330.26474 0.83233166 2.9508945 3.2767238 -3.7306233 -330.26474 0 1707400 -330.26475 -330.26475 1.2835456 -0.50322453 0.86555783 3.4883033 -330.26475 0 1707500 -330.26475 -330.26475 0.02345263 0.034583357 0.0057623418 0.030012192 -330.26475 0 1707600 -330.26475 -330.26475 -0.024540693 -0.020603616 -0.033133753 -0.01988471 -330.26475 0 1707700 -330.26475 -330.26475 8.935854e-06 2.4710156e-05 4.1078771e-05 -3.8981366e-05 -330.26475 0 1707800 -330.26475 -330.26475 1.3988104e-06 1.8238016e-05 1.4864144e-05 -2.8905729e-05 -330.26475 0 1707840 -330.26475 -330.26475 -4.715843e-07 -3.2058229e-07 -6.8517182e-09 -1.0873189e-06 -330.26475 0 Loop time of 0.716256 on 1 procs for 723 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 = -330.252454817 -330.264749135 -330.264749135 Force two-norm initial, final = 1.76627 1.46632e-09 Force max component initial, final = 1.67954 1.34641e-09 Final line search alpha, max atom move = 1 1.34641e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60423 | 0.60423 | 0.60423 | 0.0 | 84.36 Neigh | 0.040274 | 0.040274 | 0.040274 | 0.0 | 5.62 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.59 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.10 Other | | 0.05238 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 105 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 : 1707840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707840 -330.1577 -330.1577 518.91606 140.31705 -17.730924 1434.162 -330.1577 0 1707900 -330.17076 -330.17076 -33.531638 -69.206174 -67.671245 36.282506 -330.17076 0 1708000 -330.17105 -330.17105 0.23138735 0.20906179 0.25815522 0.22694504 -330.17105 0 1708100 -330.17105 -330.17105 0.091056807 -0.13579951 0.04815643 0.36081351 -330.17105 0 1708200 -330.17105 -330.17105 -0.55889613 -0.46821316 -0.65364347 -0.55483175 -330.17105 0 1708300 -330.17105 -330.17105 0.080095011 0.085364209 0.070005912 0.084914911 -330.17105 0 1708400 -330.17105 -330.17105 0.041318562 0.0022920636 0.070283938 0.051379685 -330.17105 0 1708500 -330.17105 -330.17105 0.0099800367 0.0033629868 0.011959133 0.01461799 -330.17105 0 1708576 -330.17105 -330.17105 -0.0012250255 -0.0013724031 -0.0030184839 0.00071581053 -330.17105 0 Loop time of 0.642243 on 1 procs for 736 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.157704148 -330.171050353 -330.171050353 Force two-norm initial, final = 1.85404 8.96808e-06 Force max component initial, final = 1.77707 3.74177e-06 Final line search alpha, max atom move = 1 3.74177e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51345 | 0.51345 | 0.51345 | 0.0 | 79.95 Neigh | 0.035323 | 0.035323 | 0.035323 | 0.0 | 5.50 Comm | 0.04193 | 0.04193 | 0.04193 | 0.0 | 6.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.11 Other | | 0.05071 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708576 -330.06269 -330.06269 516.69104 85.073692 15.792824 1449.2066 -330.06269 0 1708600 -330.07514 -330.07514 -28.805305 11.472349 -35.825332 -62.062932 -330.07514 0 1708700 -330.07572 -330.07572 30.814772 61.070009 26.990183 4.3841238 -330.07572 0 1708800 -330.07573 -330.07573 -0.58891663 -0.42377294 0.22613515 -1.5691121 -330.07573 0 1708900 -330.07573 -330.07573 -0.62705445 0.080944076 -1.1388205 -0.82328692 -330.07573 0 1709000 -330.07574 -330.07574 0.13550661 -0.054430544 0.47879017 -0.01783978 -330.07574 0 1709100 -330.07574 -330.07574 -0.023635966 -0.023705259 -0.024563389 -0.022639252 -330.07574 0 1709200 -330.07574 -330.07574 7.4595664e-05 -0.0002623261 -7.4187662e-05 0.00056030075 -330.07574 0 1709300 -330.07574 -330.07574 5.2674703e-05 5.6688314e-05 4.845011e-05 5.2885685e-05 -330.07574 0 1709400 -330.07574 -330.07574 -5.4434401e-08 -8.6534735e-08 -2.8497077e-08 -4.8271393e-08 -330.07574 0 1709452 -330.07574 -330.07574 1.4236695e-09 -5.3496339e-10 2.901915e-09 1.9040568e-09 -330.07574 0 Loop time of 0.850814 on 1 procs for 876 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 = -330.062687456 -330.075735494 -330.075735494 Force two-norm initial, final = 1.86702 5.11571e-12 Force max component initial, final = 1.79636 3.59844e-12 Final line search alpha, max atom move = 1 3.59844e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72505 | 0.72505 | 0.72505 | 0.0 | 85.22 Neigh | 0.042259 | 0.042259 | 0.042259 | 0.0 | 4.97 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.52 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.06116 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1709452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709452 -329.97244 -329.97244 491.66626 40.868026 34.898516 1399.2322 -329.97244 0 1709500 -329.984 -329.984 7.7970922 -46.166183 -5.5301016 75.087561 -329.984 0 1709600 -329.98425 -329.98425 -10.164748 -6.0227483 -5.3385862 -19.132908 -329.98425 0 1709700 -329.98425 -329.98425 0.098680363 -0.060278558 0.080093061 0.27622659 -329.98425 0 1709800 -329.98425 -329.98425 0.37718767 0.10035724 0.597034 0.43417177 -329.98425 0 1709900 -329.98425 -329.98425 -0.0093332646 -0.0070163827 -0.0086680264 -0.012315384 -329.98425 0 1710000 -329.98425 -329.98425 6.4238776e-05 0.00018522829 0.0010890393 -0.0010815513 -329.98425 0 1710100 -329.98425 -329.98425 2.4195755e-07 1.0852056e-05 -5.3990695e-06 -4.7271142e-06 -329.98425 0 1710200 -329.98425 -329.98425 -5.5162333e-09 5.7362173e-08 -2.0122803e-07 1.2731715e-07 -329.98425 0 1710294 -329.98425 -329.98425 -2.0596357e-08 -2.8060777e-08 -1.4729727e-08 -1.8998567e-08 -329.98425 0 Loop time of 0.645679 on 1 procs for 842 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 = -329.972444368 -329.984253663 -329.984253663 Force two-norm initial, final = 1.79963 4.95842e-11 Force max component initial, final = 1.73507 3.48166e-11 Final line search alpha, max atom move = 1 3.48166e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5341 | 0.5341 | 0.5341 | 0.0 | 82.72 Neigh | 0.032376 | 0.032376 | 0.032376 | 0.0 | 5.01 Comm | 0.020161 | 0.020161 | 0.020161 | 0.0 | 3.12 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.11 Other | | 0.05815 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710294 -329.89026 -329.89026 450.87116 8.4143247 44.856868 1299.3423 -329.89026 0 1710300 -329.89757 -329.89757 -27.772596 -83.431795 -59.765112 59.879118 -329.89757 0 1710400 -329.90023 -329.90023 -3.745935 -0.7298132 -7.0847172 -3.4232746 -329.90023 0 1710500 -329.90025 -329.90025 -1.010134 -1.2491665 -1.0220852 -0.75915019 -329.90025 0 1710600 -329.90025 -329.90025 -1.365508 -2.4309969 -0.42876543 -1.2367618 -329.90025 0 1710700 -329.90025 -329.90025 0.0065606943 0.024881012 0.0093596586 -0.014558588 -329.90025 0 1710800 -329.90025 -329.90025 0.05922904 0.078688035 0.097699457 0.0012996286 -329.90025 0 1710900 -329.90025 -329.90025 0.0019952611 0.0017713782 0.00131496 0.002899445 -329.90025 0 1711000 -329.90025 -329.90025 0.00086786861 0.00079194773 0.00079197222 0.0010196859 -329.90025 0 1711018 -329.90025 -329.90025 7.5811402e-05 1.915966e-05 6.1178566e-05 0.00014709598 -329.90025 0 Loop time of 0.740505 on 1 procs for 724 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.890263071 -329.900248982 -329.900248982 Force two-norm initial, final = 1.66992 2.10231e-06 Force max component initial, final = 1.61181 4.66194e-07 Final line search alpha, max atom move = 1 4.66194e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63473 | 0.63473 | 0.63473 | 0.0 | 85.72 Neigh | 0.036142 | 0.036142 | 0.036142 | 0.0 | 4.88 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 2.42 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.05091 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711018 -329.81771 -329.81771 399.86003 -18.371268 47.937379 1170.014 -329.81771 0 1711100 -329.82551 -329.82551 42.649877 87.456955 8.9591958 31.533479 -329.82551 0 1711200 -329.82561 -329.82561 -0.51910252 -0.5160974 -0.45174371 -0.58946643 -329.82561 0 1711300 -329.82562 -329.82562 0.18428946 0.31597677 0.16824033 0.068651285 -329.82562 0 1711400 -329.82562 -329.82562 -0.011442202 -0.16707744 0.17193097 -0.039180142 -329.82562 0 1711492 -329.82562 -329.82562 -0.00025991579 0.00035220125 0.00078655923 -0.0019185078 -329.82562 0 Loop time of 0.364947 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 = -329.817709612 -329.825615776 -329.825615776 Force two-norm initial, final = 1.50333 4.50971e-06 Force max component initial, final = 1.4519 2.38043e-06 Final line search alpha, max atom move = 1 2.38043e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28752 | 0.28752 | 0.28752 | 0.0 | 78.78 Neigh | 0.034338 | 0.034338 | 0.034338 | 0.0 | 9.41 Comm | 0.011922 | 0.011922 | 0.011922 | 0.0 | 3.27 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03069 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711492 -329.75513 -329.75513 334.11324 -47.097446 38.941605 1010.4956 -329.75513 0 1711500 -329.75943 -329.75943 -13.111013 -142.53015 341.07442 -237.87731 -329.75943 0 1711600 -329.76093 -329.76093 -3.1213127 -5.2219029 -1.3059873 -2.8360478 -329.76093 0 1711700 -329.76094 -329.76094 0.91435939 0.29799502 1.6411794 0.80390376 -329.76094 0 1711800 -329.76095 -329.76095 -0.23359813 0.32935384 -0.27864293 -0.75150531 -329.76095 0 1711900 -329.76095 -329.76095 0.39045445 0.69853556 0.012428121 0.46039967 -329.76095 0 1712000 -329.76095 -329.76095 0.073467151 0.24498885 -0.20487324 0.18028585 -329.76095 0 1712100 -329.76095 -329.76095 0.043450109 0.002325007 0.084796429 0.043228891 -329.76095 0 1712200 -329.76095 -329.76095 -0.060319628 0.033540671 0.029123349 -0.24362291 -329.76095 0 1712300 -329.76095 -329.76095 -0.003678457 0.0025415214 -0.021842211 0.0082653184 -329.76095 0 1712394 -329.76095 -329.76095 -0.0042930898 -0.0027615799 -0.0032724613 -0.0068452282 -329.76095 0 Loop time of 0.746276 on 1 procs for 902 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 = -329.755127734 -329.760945354 -329.760945354 Force two-norm initial, final = 1.29916 1.30789e-05 Force max component initial, final = 1.25437 8.49628e-06 Final line search alpha, max atom move = 1 8.49628e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60796 | 0.60796 | 0.60796 | 0.0 | 81.47 Neigh | 0.055155 | 0.055155 | 0.055155 | 0.0 | 7.39 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.0614 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712394 -329.70223 -329.70223 271.49907 -60.146953 30.500503 844.14367 -329.70223 0 1712400 -329.70494 -329.70494 73.678639 117.86083 33.196659 69.978427 -329.70494 0 1712500 -329.70621 -329.70621 3.5197517 -2.8150531 5.9490885 7.4252198 -329.70621 0 1712600 -329.70622 -329.70622 0.31685157 0.15431803 0.17610762 0.62012906 -329.70622 0 1712700 -329.70622 -329.70622 0.10790206 0.087661433 0.10845849 0.12758625 -329.70622 0 1712800 -329.70622 -329.70622 -0.0039688222 -0.015314469 -0.0015494553 0.0049574579 -329.70622 0 1712900 -329.70622 -329.70622 3.2968622e-06 -6.8125303e-06 1.7841629e-05 -1.1385117e-06 -329.70622 0 1712943 -329.70622 -329.70622 -1.8085096e-06 2.1662885e-06 -1.0453852e-05 2.8620349e-06 -329.70622 0 Loop time of 0.430662 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.70223208 -329.706221992 -329.706221992 Force two-norm initial, final = 1.08634 1.58643e-08 Force max component initial, final = 1.04816 1.29828e-08 Final line search alpha, max atom move = 1 1.29828e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35037 | 0.35037 | 0.35037 | 0.0 | 81.36 Neigh | 0.027561 | 0.027561 | 0.027561 | 0.0 | 6.40 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 3.16 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.12 Other | | 0.03849 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712943 -329.65894 -329.65894 207.46292 -59.684102 17.590622 664.48224 -329.65894 0 1713000 -329.66142 -329.66142 1.6206032 2.488329 2.3371563 0.036324495 -329.66142 0 1713100 -329.66147 -329.66147 -0.1871232 -0.21658311 -0.043009873 -0.30177663 -329.66147 0 1713200 -329.66147 -329.66147 -0.69345977 -0.13032954 -1.1207146 -0.8293352 -329.66147 0 1713300 -329.66147 -329.66147 -0.050098864 -0.15833823 0.17490108 -0.16685944 -329.66147 0 1713400 -329.66147 -329.66147 0.12929498 0.2189913 -0.036299718 0.20519337 -329.66147 0 1713500 -329.66147 -329.66147 0.21329034 0.038432598 0.098176128 0.50326229 -329.66147 0 1713600 -329.66147 -329.66147 0.10089367 0.054036811 0.097954267 0.15068994 -329.66147 0 1713700 -329.66147 -329.66147 -0.21021983 -0.33292635 -0.1558549 -0.14187824 -329.66147 0 1713800 -329.66147 -329.66147 0.027058634 0.023749445 0.031449045 0.025977411 -329.66147 0 1713900 -329.66147 -329.66147 -1.380886e-05 2.5677278e-05 -0.00021235363 0.00014524978 -329.66147 0 1714000 -329.66147 -329.66147 0.00023695415 0.00023707315 0.00023586305 0.00023792623 -329.66147 0 1714100 -329.66147 -329.66147 -1.2575153e-07 -2.4072626e-07 -2.5614875e-08 -1.1091346e-07 -329.66147 0 1714110 -329.66147 -329.66147 -2.8229971e-09 -2.1056513e-08 -6.5860191e-09 1.917354e-08 -329.66147 0 Loop time of 0.895461 on 1 procs for 1167 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658940623 -329.66146698 -329.66146698 Force two-norm initial, final = 0.85615 4.24867e-11 Force max component initial, final = 0.825261 2.61588e-11 Final line search alpha, max atom move = 1 2.61588e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75529 | 0.75529 | 0.75529 | 0.0 | 84.35 Neigh | 0.027609 | 0.027609 | 0.027609 | 0.0 | 3.08 Comm | 0.027374 | 0.027374 | 0.027374 | 0.0 | 3.06 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.03 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.12 Other | | 0.08385 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714110 -329.62555 -329.62555 154.66033 -38.141638 6.8886002 495.23403 -329.62555 0 1714200 -329.62696 -329.62696 1.2977093 -0.65731092 4.3755627 0.1748761 -329.62696 0 1714300 -329.62697 -329.62697 -0.84761199 -0.31085517 0.48619181 -2.7181726 -329.62697 0 1714400 -329.62697 -329.62697 -0.028373761 -0.055052707 -0.024625241 -0.0054433361 -329.62697 0 1714500 -329.62697 -329.62697 0.065303039 0.014488984 0.067968444 0.11345169 -329.62697 0 1714547 -329.62697 -329.62697 -0.0042773068 -0.0022058549 -0.011279188 0.0006531219 -329.62697 0 Loop time of 0.332784 on 1 procs for 437 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 = -329.625549589 -329.626969899 -329.626969899 Force two-norm initial, final = 0.637464 1.44108e-05 Force max component initial, final = 0.615174 1.40127e-05 Final line search alpha, max atom move = 1 1.40127e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27584 | 0.27584 | 0.27584 | 0.0 | 82.89 Neigh | 0.017515 | 0.017515 | 0.017515 | 0.0 | 5.26 Comm | 0.0098629 | 0.0098629 | 0.0098629 | 0.0 | 2.96 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.14 Other | | 0.02904 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714547 -329.60272 -329.60272 108.78927 -5.3627144 0.56492275 331.16562 -329.60272 0 1714600 -329.60336 -329.60336 -19.609141 -11.705551 -9.2485431 -37.873328 -329.60336 0 1714700 -329.60337 -329.60337 0.77449945 1.4309332 1.5993511 -0.70678591 -329.60337 0 1714800 -329.60337 -329.60337 0.41718939 0.22043808 0.99586753 0.03526255 -329.60337 0 1714900 -329.60337 -329.60337 1.6588621 -0.096702888 2.8927181 2.1805711 -329.60337 0 1715000 -329.60337 -329.60337 0.017486027 0.0056267313 0.022488247 0.024343103 -329.60337 0 1715100 -329.60337 -329.60337 0.01598961 0.036524302 0.0011717741 0.010272755 -329.60337 0 1715200 -329.60337 -329.60337 0.00082217656 8.9513368e-05 0.0018408312 0.00053618509 -329.60337 0 1715300 -329.60337 -329.60337 2.0784502e-06 3.4831482e-07 1.3988048e-07 5.7471553e-06 -329.60337 0 1715331 -329.60337 -329.60337 2.2767471e-06 2.3356853e-06 1.2049637e-06 3.2895922e-06 -329.60337 0 Loop time of 0.6177 on 1 procs for 784 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.602724557 -329.603373447 -329.603373447 Force two-norm initial, final = 0.425319 5.30356e-09 Force max component initial, final = 0.411428 4.08678e-09 Final line search alpha, max atom move = 1 4.08678e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51556 | 0.51556 | 0.51556 | 0.0 | 83.46 Neigh | 0.017562 | 0.017562 | 0.017562 | 0.0 | 2.84 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 2.99 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.06523 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1715331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715331 -329.59128 -329.59128 58.5823 11.9103 -1.6327686 165.46937 -329.59128 0 1715400 -329.59145 -329.59145 -0.77934257 -0.82439595 -0.92030012 -0.59333163 -329.59145 0 1715500 -329.59146 -329.59146 -0.69932291 -1.0160007 0.12170345 -1.2036714 -329.59146 0 1715600 -329.59146 -329.59146 -0.077370086 0.033976278 -0.13596816 -0.13011838 -329.59146 0 1715700 -329.59146 -329.59146 -0.068406283 -0.073108489 -0.14821172 0.016101357 -329.59146 0 1715800 -329.59146 -329.59146 -0.17672394 0.012118388 -0.42302855 -0.11926166 -329.59146 0 1715900 -329.59146 -329.59146 -0.072181203 -0.10820077 0.049753748 -0.15809659 -329.59146 0 1716000 -329.59146 -329.59146 -0.018916163 -0.034557619 -0.032926643 0.010735775 -329.59146 0 1716100 -329.59146 -329.59146 0.0065812101 0.010243526 0.0067522889 0.0027478157 -329.59146 0 1716200 -329.59146 -329.59146 0.0057581289 0.0088481829 0.0053813885 0.0030448154 -329.59146 0 1716300 -329.59146 -329.59146 0.0055868544 0.0063742574 0.0010244401 0.0093618658 -329.59146 0 1716400 -329.59146 -329.59146 0.0029315991 -0.0054315309 0.010332923 0.003893405 -329.59146 0 1716500 -329.59146 -329.59146 2.2334252e-05 -0.00019115044 -0.00015600545 0.00041415864 -329.59146 0 1716600 -329.59146 -329.59146 1.6398392e-06 -4.4152765e-06 7.8227214e-06 1.5120726e-06 -329.59146 0 1716613 -329.59146 -329.59146 -7.4567487e-06 -8.6463202e-06 -6.5973385e-06 -7.1265874e-06 -329.59146 0 Loop time of 0.92965 on 1 procs for 1282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.591280987 -329.591455332 -329.591455332 Force two-norm initial, final = 0.213494 1.61686e-08 Force max component initial, final = 0.205594 1.07434e-08 Final line search alpha, max atom move = 1 1.07434e-08 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80637 | 0.80637 | 0.80637 | 0.0 | 86.74 Neigh | 0.0066679 | 0.0066679 | 0.0066679 | 0.0 | 0.72 Comm | 0.027194 | 0.027194 | 0.027194 | 0.0 | 2.93 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.03 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.12 Other | | 0.08802 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716613 -329.59168 -329.59168 -2.5018973 0.41807443 -1.2475969 -6.6761695 -329.59168 0 1716700 -329.59169 -329.59169 -0.51280601 -1.0227608 -0.66775181 0.15209458 -329.59169 0 1716800 -329.59169 -329.59169 -0.31641385 0.18891219 -0.44203474 -0.696119 -329.59169 0 1716900 -329.59169 -329.59169 -0.12972422 -0.25959645 0.12794338 -0.25751958 -329.59169 0 1717000 -329.59169 -329.59169 -0.077625326 0.031126843 -0.36920354 0.10520072 -329.59169 0 1717100 -329.59169 -329.59169 -0.027063518 -0.052040596 -0.035104283 0.005954326 -329.59169 0 1717200 -329.59169 -329.59169 -0.023519293 -0.017434406 0.0020147311 -0.055138205 -329.59169 0 1717300 -329.59169 -329.59169 -0.017935278 0.0059054761 -0.041393035 -0.018318274 -329.59169 0 1717400 -329.59169 -329.59169 -0.0028334819 -0.0075637552 0.0086255542 -0.0095622447 -329.59169 0 1717500 -329.59169 -329.59169 -0.0069398235 -0.0027223584 -0.0025815325 -0.01551558 -329.59169 0 1717600 -329.59169 -329.59169 -0.0014342959 -0.0012528581 -0.00077870157 -0.002271328 -329.59169 0 1717700 -329.59169 -329.59169 -1.2228145e-05 -0.00062611002 0.00078895637 -0.00019953079 -329.59169 0 1717763 -329.59169 -329.59169 -2.774585e-05 6.9187618e-05 -0.00015698931 4.5641461e-06 -329.59169 0 Loop time of 0.84182 on 1 procs for 1150 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 = -329.591675316 -329.59168934 -329.59168934 Force two-norm initial, final = 0.0182153 2.13847e-07 Force max component initial, final = 0.00829551 1.95068e-07 Final line search alpha, max atom move = 1 1.95068e-07 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73864 | 0.73864 | 0.73864 | 0.0 | 87.74 Neigh | 0.0020418 | 0.0020418 | 0.0020418 | 0.0 | 0.24 Comm | 0.023362 | 0.023362 | 0.023362 | 0.0 | 2.78 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.12 Other | | 0.07657 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717763 -329.60388 -329.60388 -62.368304 -11.287246 -1.1471426 -174.67052 -329.60388 0 1717800 -329.60407 -329.60407 -3.7068179 -4.7640256 -0.76944418 -5.586984 -329.60407 0 1717900 -329.60408 -329.60408 -0.51020698 -0.7940725 -0.69098495 -0.045563491 -329.60408 0 1718000 -329.60408 -329.60408 -0.25807037 0.073056375 -0.17357368 -0.6736938 -329.60408 0 1718100 -329.60408 -329.60408 -0.058411591 0.0099082767 -0.040754005 -0.14438904 -329.60408 0 1718200 -329.60408 -329.60408 -0.0098601452 -0.0053174567 -0.01277077 -0.011492209 -329.60408 0 1718300 -329.60408 -329.60408 -0.010175109 -0.0022928187 -0.0076951106 -0.020537399 -329.60408 0 1718388 -329.60408 -329.60408 -0.029022432 -0.052792974 -0.0011712306 -0.033103091 -329.60408 0 Loop time of 0.873065 on 1 procs for 625 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 = -329.603882069 -329.604075172 -329.604075172 Force two-norm initial, final = 0.224991 8.28934e-05 Force max component initial, final = 0.217037 6.55947e-05 Final line search alpha, max atom move = 1 6.55947e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71661 | 0.71661 | 0.71661 | 0.0 | 82.08 Neigh | 0.0096276 | 0.0096276 | 0.0096276 | 0.0 | 1.10 Comm | 0.089216 | 0.089216 | 0.089216 | 0.0 | 10.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.08 Other | | 0.05676 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1718388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718388 -329.62747 -329.62747 -108.27358 4.8146377 -3.3188732 -326.3165 -329.62747 0 1718400 -329.62807 -329.62807 1.2706565 -23.138187 39.267482 -12.317326 -329.62807 0 1718500 -329.62814 -329.62814 -2.9857181 -2.5276003 -6.7366052 0.30705109 -329.62814 0 1718600 -329.62814 -329.62814 -0.68647889 -0.14693192 -1.6305843 -0.28192043 -329.62814 0 1718700 -329.62814 -329.62814 -0.099631096 -0.138174 0.06315918 -0.22387846 -329.62814 0 1718800 -329.62814 -329.62814 -0.12591247 -0.10942516 -0.097772583 -0.17053967 -329.62814 0 1718900 -329.62814 -329.62814 -0.0077932552 -0.01622432 -0.020779601 0.013624155 -329.62814 0 1719000 -329.62814 -329.62814 0.0023526871 0.0046942116 0.0063282305 -0.0039643808 -329.62814 0 1719100 -329.62814 -329.62814 8.8306971e-05 0.00065258249 -0.00028410052 -0.00010356105 -329.62814 0 1719200 -329.62814 -329.62814 7.8359871e-07 1.5750307e-06 1.6440678e-07 6.1135869e-07 -329.62814 0 1719300 -329.62814 -329.62814 1.5838073e-07 1.3768587e-07 1.2661075e-07 2.1084558e-07 -329.62814 0 1719374 -329.62814 -329.62814 8.5345687e-10 4.5639229e-10 4.7274877e-10 1.6312296e-09 -329.62814 0 Loop time of 0.873519 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.627474781 -329.628141372 -329.628141372 Force two-norm initial, final = 0.419075 6.58588e-12 Force max component initial, final = 0.405442 2.11558e-12 Final line search alpha, max atom move = 1 2.11558e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74069 | 0.74069 | 0.74069 | 0.0 | 84.79 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 1.73 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 3.09 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.13 Other | | 0.08936 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1719374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719374 -329.66175 -329.66175 -147.35923 35.477182 -8.8073164 -468.74756 -329.66175 0 1719400 -329.66307 -329.66307 -1.8605437 4.1095852 -7.9609697 -1.7302466 -329.66307 0 1719500 -329.66315 -329.66315 0.25611598 -0.50457241 -0.95257918 2.2254995 -329.66315 0 1719600 -329.66315 -329.66315 0.67278378 -0.84685958 0.94821459 1.9169963 -329.66315 0 1719700 -329.66315 -329.66315 0.40320113 0.34282644 0.83184039 0.034936557 -329.66315 0 1719800 -329.66315 -329.66315 -0.044041881 -0.042954716 -0.039254111 -0.049916818 -329.66315 0 1719900 -329.66315 -329.66315 0.00097815713 -0.0055076702 -0.0022040079 0.010646149 -329.66315 0 1720000 -329.66315 -329.66315 0.0012812457 0.0017338193 -0.00012415263 0.0022340704 -329.66315 0 1720100 -329.66315 -329.66315 2.5246817e-07 3.0806441e-07 7.803573e-07 -3.3101719e-07 -329.66315 0 1720200 -329.66315 -329.66315 9.4579373e-08 2.1338151e-07 -3.7624311e-07 4.4659973e-07 -329.66315 0 1720267 -329.66315 -329.66315 -9.2535695e-10 9.3498825e-10 -3.039564e-09 -6.7149505e-10 -329.66315 0 Loop time of 0.917068 on 1 procs for 893 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 = -329.661749408 -329.663153166 -329.663153166 Force two-norm initial, final = 0.603491 4.54995e-12 Force max component initial, final = 0.582351 3.77573e-12 Final line search alpha, max atom move = 1 3.77573e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75531 | 0.75531 | 0.75531 | 0.0 | 82.36 Neigh | 0.054384 | 0.054384 | 0.054384 | 0.0 | 5.93 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 2.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.12 Other | | 0.0808 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720267 -329.70617 -329.70617 -191.51122 54.396524 -17.365545 -611.56464 -329.70617 0 1720300 -329.70851 -329.70851 7.832951 -20.590245 41.475528 2.61357 -329.70851 0 1720400 -329.70861 -329.70861 1.4340227 1.5313474 -0.11616252 2.8868832 -329.70861 0 1720500 -329.70861 -329.70861 0.35123944 0.40618507 -0.18795941 0.83549267 -329.70861 0 1720600 -329.70861 -329.70861 0.31167776 0.66488555 -0.024627082 0.29477481 -329.70861 0 1720700 -329.70861 -329.70861 -0.050404679 -0.10111858 -0.10320557 0.053110113 -329.70861 0 1720800 -329.70861 -329.70861 0.043020793 0.030331113 0.016417327 0.082313938 -329.70861 0 1720900 -329.70861 -329.70861 -0.013638716 -0.0024695149 -0.029050026 -0.0093966081 -329.70861 0 1721000 -329.70861 -329.70861 6.7960236e-05 -0.0010325756 -0.00017223592 0.0014086922 -329.70861 0 1721100 -329.70861 -329.70861 -6.4845482e-07 -1.1893373e-05 -1.4035981e-05 2.3983989e-05 -329.70861 0 1721200 -329.70861 -329.70861 2.9778466e-07 3.1311653e-07 2.9362853e-07 2.8660892e-07 -329.70861 0 1721300 -329.70861 -329.70861 -8.2909665e-10 6.0440915e-09 8.4399094e-10 -9.3753724e-09 -329.70861 0 1721307 -329.70861 -329.70861 4.9253365e-09 1.7611897e-08 1.9017948e-08 -2.1853836e-08 -329.70861 0 Loop time of 0.925273 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.706170685 -329.708614578 -329.708614578 Force two-norm initial, final = 0.78807 4.42674e-11 Force max component initial, final = 0.759673 2.71484e-11 Final line search alpha, max atom move = 1 2.71484e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7804 | 0.7804 | 0.7804 | 0.0 | 84.34 Neigh | 0.022454 | 0.022454 | 0.022454 | 0.0 | 2.43 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 3.05 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.12 Other | | 0.09283 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721307 -329.76072 -329.76072 -244.34623 52.170624 -27.560196 -757.64913 -329.76072 0 1721400 -329.7645 -329.7645 1.4770095 19.172223 -18.621677 3.8804824 -329.7645 0 1721500 -329.76454 -329.76454 -0.26603467 -0.33105266 -0.066889927 -0.40016141 -329.76454 0 1721600 -329.76454 -329.76454 0.30350699 0.46873822 0.43672206 0.0050606954 -329.76454 0 1721700 -329.76454 -329.76454 0.1010695 0.2033775 0.1594158 -0.059584789 -329.76454 0 1721800 -329.76454 -329.76454 0.0077946854 0.013731585 0.0064713033 0.0031811678 -329.76454 0 1721882 -329.76454 -329.76454 -0.0023830987 -0.0027723969 -0.0030152935 -0.0013616058 -329.76454 0 Loop time of 0.563311 on 1 procs for 575 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 = -329.76072252 -329.764537143 -329.764537143 Force two-norm initial, final = 0.974656 5.45697e-06 Force max component initial, final = 0.940961 3.74407e-06 Final line search alpha, max atom move = 1 3.74407e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4369 | 0.4369 | 0.4369 | 0.0 | 77.56 Neigh | 0.053379 | 0.053379 | 0.053379 | 0.0 | 9.48 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.40 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05314 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721882 -329.82584 -329.82584 -304.00787 30.917493 -39.446325 -903.49478 -329.82584 0 1721900 -329.8309 -329.8309 -17.87651 -4.8400661 -18.942134 -29.847331 -329.8309 0 1722000 -329.83135 -329.83135 -13.765408 -19.854005 -6.7223295 -14.719889 -329.83135 0 1722100 -329.83136 -329.83136 -0.80167449 -0.06524389 -0.80898665 -1.5307929 -329.83136 0 1722200 -329.83136 -329.83136 -0.040236038 -0.017902077 -0.054329993 -0.048476044 -329.83136 0 1722265 -329.83136 -329.83136 0.0038268627 0.041483609 -0.0080834486 -0.021919572 -329.83136 0 Loop time of 0.387578 on 1 procs for 383 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.825842866 -329.831356931 -329.831356931 Force two-norm initial, final = 1.16007 6.42208e-05 Force max component initial, final = 1.12183 5.14861e-05 Final line search alpha, max atom move = 1 5.14861e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29907 | 0.29907 | 0.29907 | 0.0 | 77.16 Neigh | 0.038394 | 0.038394 | 0.038394 | 0.0 | 9.91 Comm | 0.013359 | 0.013359 | 0.013359 | 0.0 | 3.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.11 Other | | 0.03622 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722265 -329.90211 -329.90211 -354.11377 7.4309232 -42.606625 -1027.1656 -329.90211 0 1722300 -329.90917 -329.90917 -32.657504 -37.682473 3.1918726 -63.481911 -329.90917 0 1722400 -329.90949 -329.90949 6.9941569 -0.60992745 4.5246405 17.067758 -329.90949 0 1722500 -329.9095 -329.9095 -0.76411802 -1.2077798 -0.34509501 -0.73947929 -329.9095 0 1722600 -329.9095 -329.9095 0.16827608 -0.085419136 0.78669674 -0.19644937 -329.9095 0 1722700 -329.9095 -329.9095 0.15500837 0.33563046 0.14698626 -0.017591619 -329.9095 0 1722800 -329.9095 -329.9095 0.080813984 0.14878813 0.053440664 0.040213161 -329.9095 0 1722900 -329.9095 -329.9095 0.022003627 0.038840544 0.016172373 0.010997963 -329.9095 0 1723000 -329.9095 -329.9095 -1.8962377e-05 0.00041766963 0.00031727704 -0.0007918338 -329.9095 0 1723085 -329.9095 -329.9095 1.6382772e-05 -4.7671386e-06 3.5220495e-05 1.869496e-05 -329.9095 0 Loop time of 0.810789 on 1 procs for 820 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 = -329.902106121 -329.909499375 -329.909499375 Force two-norm initial, final = 1.31844 5.03344e-08 Force max component initial, final = 1.27502 4.37053e-08 Final line search alpha, max atom move = 1 4.37053e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.663 | 0.663 | 0.663 | 0.0 | 81.77 Neigh | 0.032913 | 0.032913 | 0.032913 | 0.0 | 4.06 Comm | 0.03341 | 0.03341 | 0.03341 | 0.0 | 4.12 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.12 Other | | 0.08031 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723085 -329.98926 -329.98926 -392.44505 -16.373034 -41.873484 -1119.0886 -329.98926 0 1723100 -329.99737 -329.99737 -33.878891 -117.1344 17.993755 -2.4960241 -329.99737 0 1723200 -329.99831 -329.99831 -37.727843 -42.394164 -39.456676 -31.332687 -329.99831 0 1723300 -329.99833 -329.99833 -0.36918503 2.2338166 -0.80403939 -2.5373323 -329.99833 0 1723400 -329.99833 -329.99833 -0.37149465 -0.37417952 -0.27530911 -0.46499532 -329.99833 0 1723500 -329.99833 -329.99833 0.0078283058 -0.05216453 -0.082133964 0.15778341 -329.99833 0 1723600 -329.99833 -329.99833 -0.00010476001 -0.00048034714 -0.00062468643 0.00079075353 -329.99833 0 1723700 -329.99833 -329.99833 -0.00011118289 0.00013852053 -0.00049709888 2.50297e-05 -329.99833 0 1723800 -329.99833 -329.99833 1.5529871e-07 -7.9669111e-06 8.4405414e-06 -7.7342262e-09 -329.99833 0 1723872 -329.99833 -329.99833 6.9862921e-09 -1.0796804e-08 -1.3920969e-08 4.567665e-08 -329.99833 0 Loop time of 0.764564 on 1 procs for 787 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 = -329.989257437 -329.998331787 -329.998331787 Force two-norm initial, final = 1.43754 6.10431e-11 Force max component initial, final = 1.38865 5.66887e-11 Final line search alpha, max atom move = 1 5.66887e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61979 | 0.61979 | 0.61979 | 0.0 | 81.06 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 5.18 Comm | 0.033402 | 0.033402 | 0.033402 | 0.0 | 4.37 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.11 Other | | 0.07076 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 91 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 : 1723872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723872 -330.08499 -330.08499 -409.79892 -34.682699 -30.540945 -1164.1731 -330.08499 0 1723900 -330.09481 -330.09481 6.2414131 17.088284 44.169574 -42.533619 -330.09481 0 1724000 -330.09534 -330.09534 -1.6125899 -6.0860735 5.0805299 -3.8322261 -330.09534 0 1724100 -330.09534 -330.09534 1.6000231 5.3134365 0.22481137 -0.73817876 -330.09534 0 1724200 -330.09534 -330.09534 1.1230868 -0.11361342 2.739599 0.74327467 -330.09534 0 1724300 -330.09534 -330.09534 1.2868269 0.22714044 1.3962736 2.2370666 -330.09534 0 1724400 -330.09534 -330.09534 0.22686817 0.62043668 0.023657566 0.036510256 -330.09534 0 1724500 -330.09534 -330.09534 0.022527932 0.043763664 0.0026088157 0.021211316 -330.09534 0 1724540 -330.09534 -330.09534 0.0065838724 0.0048097609 0.023981961 -0.0090401047 -330.09534 0 Loop time of 0.653112 on 1 procs for 668 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084993413 -330.095344789 -330.095344789 Force two-norm initial, final = 1.49778 3.37146e-05 Force max component initial, final = 1.44407 2.97374e-05 Final line search alpha, max atom move = 1 2.97374e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50948 | 0.50948 | 0.50948 | 0.0 | 78.01 Neigh | 0.058139 | 0.058139 | 0.058139 | 0.0 | 8.90 Comm | 0.02086 | 0.02086 | 0.02086 | 0.0 | 3.19 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.12 Other | | 0.06368 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724540 -330.18505 -330.18505 -411.23677 -60.445978 -12.442344 -1160.822 -330.18505 0 1724600 -330.19576 -330.19576 13.273139 25.27502 -3.5520024 18.096401 -330.19576 0 1724700 -330.196 -330.196 -10.742857 -15.391769 -20.662613 3.8258105 -330.196 0 1724800 -330.19601 -330.19601 -0.66514418 -1.2784475 -0.58665094 -0.13033413 -330.19601 0 1724900 -330.19601 -330.19601 0.23751668 -0.11469417 1.4579915 -0.63074734 -330.19601 0 1725000 -330.19601 -330.19601 -0.13795469 -0.18512726 0.14300589 -0.3717427 -330.19601 0 1725100 -330.19601 -330.19601 -7.10434e-05 -0.00088209317 -1.4551024e-05 0.000683514 -330.19601 0 1725200 -330.19601 -330.19601 -9.805596e-05 -9.636529e-05 -9.3396856e-05 -0.00010440573 -330.19601 0 1725289 -330.19601 -330.19601 2.3864263e-06 2.3117805e-06 2.6395229e-06 2.2079755e-06 -330.19601 0 Loop time of 0.749239 on 1 procs for 749 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 = -330.185048399 -330.196008475 -330.196008475 Force two-norm initial, final = 1.4969 5.1476e-09 Force max component initial, final = 1.4394 3.27177e-09 Final line search alpha, max atom move = 1 3.27177e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59866 | 0.59866 | 0.59866 | 0.0 | 79.90 Neigh | 0.055513 | 0.055513 | 0.055513 | 0.0 | 7.41 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.11 Other | | 0.07094 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725289 -330.28338 -330.28338 -393.55397 -93.904363 16.143149 -1102.9007 -330.28338 0 1725300 -330.29286 -330.29286 51.980305 212.75182 12.712173 -69.523081 -330.29286 0 1725400 -330.29404 -330.29404 -4.8658576 -1.5813046 -10.00554 -3.0107284 -330.29404 0 1725500 -330.29407 -330.29407 0.69924583 -0.53289597 0.930946 1.6996874 -330.29407 0 1725600 -330.29407 -330.29407 0.25805422 0.75128608 -0.53397803 0.5568546 -330.29407 0 1725700 -330.29407 -330.29407 -0.46494862 -0.018747633 -0.30314521 -1.072953 -330.29407 0 1725800 -330.29407 -330.29407 -0.071539472 0.0088583048 -0.0071430152 -0.21633371 -330.29407 0 1725900 -330.29407 -330.29407 -0.10887579 -0.12729962 -0.007926882 -0.19140087 -330.29407 0 1726000 -330.29407 -330.29407 -1.2463365e-05 -0.0015261057 -0.0031498123 0.0046385279 -330.29407 0 1726100 -330.29407 -330.29407 1.0974893e-05 -5.6688907e-05 6.7539813e-06 8.2859605e-05 -330.29407 0 1726200 -330.29407 -330.29407 3.4271056e-06 6.0785647e-06 1.8178153e-06 2.3849368e-06 -330.29407 0 1726300 -330.29407 -330.29407 -5.6300834e-09 7.3126787e-10 5.0809904e-09 -2.2702509e-08 -330.29407 0 1726334 -330.29407 -330.29407 1.4198989e-08 1.5464357e-08 1.1430454e-08 1.5702156e-08 -330.29407 0 Loop time of 0.961999 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.283382197 -330.294069141 -330.294069141 Force two-norm initial, final = 1.42759 3.20094e-11 Force max component initial, final = 1.3671 1.94691e-11 Final line search alpha, max atom move = 1 1.94691e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78684 | 0.78684 | 0.78684 | 0.0 | 81.79 Neigh | 0.046908 | 0.046908 | 0.046908 | 0.0 | 4.88 Comm | 0.030904 | 0.030904 | 0.030904 | 0.0 | 3.21 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.12 Other | | 0.09593 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726334 -330.37248 -330.37248 -349.35515 -129.81035 55.064525 -973.31962 -330.37248 0 1726400 -330.38149 -330.38149 -4.0023984 -1.3459414 -9.3836428 -1.277611 -330.38149 0 1726500 -330.38163 -330.38163 -2.084118 -3.2891764 -2.5987704 -0.36440718 -330.38163 0 1726600 -330.38164 -330.38164 -1.076157 -1.6124321 -2.1098332 0.49379428 -330.38164 0 1726700 -330.38164 -330.38164 1.8440528 1.1832168 2.3036687 2.0452729 -330.38164 0 1726800 -330.38164 -330.38164 -0.2784524 -0.24097768 -0.55760587 -0.036773654 -330.38164 0 1726900 -330.38164 -330.38164 0.0029102912 0.0038994235 0.0021339979 0.0026974522 -330.38164 0 1727000 -330.38164 -330.38164 1.8084647e-05 7.63754e-05 1.0171313e-05 -3.229277e-05 -330.38164 0 1727020 -330.38164 -330.38164 4.8996206e-05 9.2140102e-05 2.8827939e-05 2.6020576e-05 -330.38164 0 Loop time of 0.649092 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372476022 -330.38163617 -330.38163617 Force two-norm initial, final = 1.26962 1.67594e-07 Force max component initial, final = 1.2061 1.14126e-07 Final line search alpha, max atom move = 1 1.14126e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5197 | 0.5197 | 0.5197 | 0.0 | 80.07 Neigh | 0.04396 | 0.04396 | 0.04396 | 0.0 | 6.77 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 3.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.13 Other | | 0.06319 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727020 -330.44394 -330.44394 -271.15566 -161.40678 95.745357 -747.80556 -330.44394 0 1727100 -330.45004 -330.45004 -5.6003489 16.523548 -44.051065 10.72647 -330.45004 0 1727200 -330.45011 -330.45011 0.23068959 0.38621876 0.10459625 0.20125376 -330.45011 0 1727300 -330.45011 -330.45011 0.46416261 0.78665002 0.047636698 0.55820112 -330.45011 0 1727400 -330.45011 -330.45011 0.10768602 0.047957899 0.58127759 -0.30617742 -330.45011 0 1727500 -330.45011 -330.45011 -0.13323881 -0.10099991 -0.23321906 -0.06549745 -330.45011 0 1727600 -330.45011 -330.45011 0.046880759 0.14186948 -0.0080331962 0.0068059949 -330.45011 0 1727636 -330.45011 -330.45011 0.010776949 -0.01843976 0.032559797 0.018210808 -330.45011 0 Loop time of 0.568797 on 1 procs for 616 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 = -330.443938697 -330.450113531 -330.450113531 Force two-norm initial, final = 0.995243 7.19624e-05 Force max component initial, final = 0.926388 4.03174e-05 Final line search alpha, max atom move = 1 4.03174e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46061 | 0.46061 | 0.46061 | 0.0 | 80.98 Neigh | 0.032777 | 0.032777 | 0.032777 | 0.0 | 5.76 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.24 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.05621 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727636 -330.49069 -330.49069 -147.54786 -164.45812 139.45946 -417.64493 -330.49069 0 1727700 -330.49297 -330.49297 -11.014688 -7.6933217 -10.067686 -15.283057 -330.49297 0 1727800 -330.49304 -330.49304 -0.17156387 -2.5666195 3.5869807 -1.5350527 -330.49304 0 1727900 -330.49304 -330.49304 0.61739927 -0.082811845 0.47511051 1.4598991 -330.49304 0 1728000 -330.49304 -330.49304 0.039960995 0.1533036 -0.064536601 0.03111599 -330.49304 0 1728100 -330.49304 -330.49304 -0.14196037 -0.011582108 -0.13648875 -0.27781026 -330.49304 0 1728200 -330.49304 -330.49304 -0.049464324 -0.068650457 -0.060444701 -0.019297813 -330.49304 0 1728300 -330.49304 -330.49304 -0.19526498 -0.1318553 -0.081598604 -0.37234103 -330.49304 0 1728400 -330.49304 -330.49304 0.0032264349 -0.001511342 0.021298385 -0.010107738 -330.49304 0 1728500 -330.49304 -330.49304 -0.014946272 -0.0099038067 -0.020320434 -0.014614577 -330.49304 0 1728600 -330.49304 -330.49304 0.00011250184 -0.0005583721 0.0014466561 -0.00055077849 -330.49304 0 1728700 -330.49304 -330.49304 -9.9945353e-07 -2.0778773e-05 -4.622656e-06 2.2403068e-05 -330.49304 0 1728800 -330.49304 -330.49304 -5.1677511e-09 -1.2795462e-07 4.8831146e-08 6.3620219e-08 -330.49304 0 1728829 -330.49304 -330.49304 5.5943278e-09 2.9815789e-09 9.0532406e-09 4.7481638e-09 -330.49304 0 Loop time of 1.08188 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49068932 -330.493041466 -330.493041466 Force two-norm initial, final = 0.604751 1.57265e-11 Force max component initial, final = 0.51726 1.12081e-11 Final line search alpha, max atom move = 1 1.12081e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89167 | 0.89167 | 0.89167 | 0.0 | 82.42 Neigh | 0.045906 | 0.045906 | 0.045906 | 0.0 | 4.24 Comm | 0.034358 | 0.034358 | 0.034358 | 0.0 | 3.18 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.12 Other | | 0.1083 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728829 -330.50995 -330.50995 -33.859648 -165.3614 174.83041 -111.04795 -330.50995 0 1728900 -330.51021 -330.51021 -1.3044247 0.34874517 -4.6843783 0.42235912 -330.51021 0 1729000 -330.51021 -330.51021 -1.8585885 -0.4485412 -2.6792981 -2.4479261 -330.51021 0 1729100 -330.51022 -330.51022 -1.914635 0.1468451 -2.4188405 -3.4719096 -330.51022 0 1729200 -330.51022 -330.51022 -0.81156523 -3.5176219 0.086825511 0.99610075 -330.51022 0 1729300 -330.51022 -330.51022 -0.65631591 -1.3159278 -0.60278557 -0.050234342 -330.51022 0 1729400 -330.51022 -330.51022 0.096213031 -0.028328617 0.057373079 0.25959463 -330.51022 0 1729500 -330.51022 -330.51022 0.037004785 0.057502655 -0.0085129148 0.062024614 -330.51022 0 1729600 -330.51022 -330.51022 -0.001033805 -0.060241013 -0.010659013 0.067798611 -330.51022 0 1729700 -330.51022 -330.51022 0.00071557029 0.0070793375 -0.0022589428 -0.0026736839 -330.51022 0 1729786 -330.51022 -330.51022 0.00017748416 0.00075641652 -0.0016591012 0.0014351372 -330.51022 0 Loop time of 0.852046 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509948379 -330.51021746 -330.51021746 Force two-norm initial, final = 0.332233 3.15901e-06 Force max component initial, final = 0.2165 2.05394e-06 Final line search alpha, max atom move = 1 2.05394e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72293 | 0.72293 | 0.72293 | 0.0 | 84.85 Neigh | 0.014367 | 0.014367 | 0.014367 | 0.0 | 1.69 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 3.05 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.12 Other | | 0.08755 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729786 -330.50437 -330.50437 60.878697 -182.37314 218.33768 146.67155 -330.50437 0 1729800 -330.50466 -330.50466 8.531669 5.4029931 9.5087112 10.683303 -330.50466 0 1729900 -330.50469 -330.50469 1.0774931 1.601662 1.9462221 -0.31540476 -330.50469 0 1730000 -330.50469 -330.50469 0.67907259 0.22313558 0.154722 1.6593602 -330.50469 0 1730100 -330.50469 -330.50469 0.17540257 0.31036615 0.33931561 -0.12347405 -330.50469 0 1730183 -330.50469 -330.50469 0.02594759 0.020900581 0.018572015 0.038370174 -330.50469 0 Loop time of 0.357416 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 = -330.504368526 -330.504689991 -330.504689991 Force two-norm initial, final = 0.40105 5.9856e-05 Force max component initial, final = 0.270369 4.75117e-05 Final line search alpha, max atom move = 1 4.75117e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2994 | 0.2994 | 0.2994 | 0.0 | 83.77 Neigh | 0.010099 | 0.010099 | 0.010099 | 0.0 | 2.83 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 3.08 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.12 Other | | 0.03639 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730183 -330.47934 -330.47934 141.41746 -194.24093 250.65125 367.84207 -330.47934 0 1730200 -330.48051 -330.48051 46.939879 -37.140884 141.12852 36.832002 -330.48051 0 1730300 -330.48063 -330.48063 1.6017448 2.1287393 0.87756396 1.7989312 -330.48063 0 1730400 -330.48063 -330.48063 0.5793599 0.0032202104 1.1877075 0.54715198 -330.48063 0 1730500 -330.48063 -330.48063 -0.18362249 -0.26959365 -0.25532681 -0.025947025 -330.48063 0 1730600 -330.48063 -330.48063 -0.0046201878 0.0068745832 -0.010626703 -0.010108443 -330.48063 0 1730685 -330.48063 -330.48063 0.0013518087 -0.0022552937 0.0039162713 0.0023944485 -330.48063 0 Loop time of 0.46385 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.479343772 -330.480627484 -330.480627484 Force two-norm initial, final = 0.617393 7.66791e-06 Force max component initial, final = 0.455519 4.84905e-06 Final line search alpha, max atom move = 1 4.84905e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38227 | 0.38227 | 0.38227 | 0.0 | 82.41 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 4.20 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 3.19 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.13 Other | | 0.04664 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1730685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730685 -330.50824 -330.50824 -119.21189 -22.890379 -8.2829439 -326.46234 -330.50824 0 1730700 -330.50928 -330.50928 15.299485 19.164809 25.932041 0.80160384 -330.50928 0 1730800 -330.50942 -330.50942 -0.42230899 -4.4028727 9.03266 -5.8967142 -330.50942 0 1730900 -330.50943 -330.50943 -0.30656281 -0.21129414 -0.21209816 -0.49629614 -330.50943 0 1731000 -330.50943 -330.50943 0.41487747 0.7084576 0.87563624 -0.33946142 -330.50943 0 1731100 -330.50943 -330.50943 -0.29128274 -0.14993477 -0.41990517 -0.30400829 -330.50943 0 1731122 -330.50943 -330.50943 -0.018721486 -0.0086273953 -0.026021395 -0.021515668 -330.50943 0 Loop time of 0.40493 on 1 procs for 437 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508242106 -330.509425756 -330.509425756 Force two-norm initial, final = 0.424145 5.74291e-05 Force max component initial, final = 0.404313 3.22205e-05 Final line search alpha, max atom move = 1 3.22205e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.323 | 0.323 | 0.323 | 0.0 | 79.77 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 7.21 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 3.30 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.03881 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1731122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731122 -330.47579 -330.47579 141.45062 -211.78469 251.20653 384.93001 -330.47579 0 1731200 -330.4772 -330.4772 -2.7318931 45.163583 -19.229935 -34.129327 -330.4772 0 1731300 -330.47722 -330.47722 0.11092383 -0.32189005 -0.057505614 0.71216716 -330.47722 0 1731400 -330.47722 -330.47722 -0.044331485 -0.55349806 -0.17958649 0.60009009 -330.47722 0 1731500 -330.47722 -330.47722 0.45906995 0.07736427 0.053570809 1.2462748 -330.47722 0 1731600 -330.47722 -330.47722 0.10090521 -0.033075115 0.20862948 0.12716127 -330.47722 0 1731700 -330.47722 -330.47722 0.022071015 -0.0092975452 0.022995069 0.05251552 -330.47722 0 1731800 -330.47722 -330.47722 0.031143535 0.023524894 0.051826695 0.018079016 -330.47722 0 1731820 -330.47722 -330.47722 0.0034843901 -0.0037257446 0.010297054 0.0038818613 -330.47722 0 Loop time of 0.638302 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475785602 -330.4772155 -330.4772155 Force two-norm initial, final = 0.643835 2.64446e-05 Force max component initial, final = 0.47668 1.27499e-05 Final line search alpha, max atom move = 1 1.27499e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52806 | 0.52806 | 0.52806 | 0.0 | 82.73 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 3.84 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 3.17 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.12 Other | | 0.06456 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1731820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731820 -330.43635 -330.43635 154.29812 -200 232.17076 430.72359 -330.43635 0 1731900 -330.43802 -330.43802 -0.21329987 -0.58845989 4.4676356 -4.5190753 -330.43802 0 1732000 -330.43802 -330.43802 0.51743389 0.28271315 0.3230643 0.94652421 -330.43802 0 1732100 -330.43802 -330.43802 -0.2947658 0.09702756 0.21116546 -1.1924904 -330.43802 0 1732200 -330.43802 -330.43802 0.0010315063 0.091557433 -0.193224 0.10476108 -330.43802 0 1732300 -330.43802 -330.43802 -0.13076687 -0.11291055 -0.15597145 -0.12341861 -330.43802 0 1732400 -330.43802 -330.43802 0.035831897 0.025217312 0.053704137 0.028574243 -330.43802 0 1732500 -330.43802 -330.43802 0.060077694 0.064630609 0.052923855 0.062678618 -330.43802 0 1732547 -330.43802 -330.43802 -0.0019920038 -0.0020808103 -0.0013373971 -0.002557804 -330.43802 0 Loop time of 0.662926 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.43634786 -330.438021573 -330.438021573 Force two-norm initial, final = 0.674988 5.85605e-06 Force max component initial, final = 0.533434 3.16728e-06 Final line search alpha, max atom move = 1 3.16728e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56053 | 0.56053 | 0.56053 | 0.0 | 84.55 Neigh | 0.015194 | 0.015194 | 0.015194 | 0.0 | 2.29 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 3.00 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.12 Other | | 0.06635 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1732547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732547 -330.39593 -330.39593 148.65309 -167.22399 198.69664 414.48663 -330.39593 0 1732600 -330.39743 -330.39743 -2.8460805 -19.037569 20.452489 -9.9531607 -330.39743 0 1732700 -330.39745 -330.39745 1.0728424 1.343246 2.6075158 -0.73223457 -330.39745 0 1732800 -330.39745 -330.39745 -0.47436118 -1.3571441 0.13466021 -0.20059966 -330.39745 0 1732900 -330.39745 -330.39745 0.016755673 -0.83246162 0.54167751 0.34105113 -330.39745 0 1733000 -330.39745 -330.39745 0.018216267 0.037173119 0.02939274 -0.011917058 -330.39745 0 1733100 -330.39745 -330.39745 0.003005897 -0.00044023857 0.0053422511 0.0041156785 -330.39745 0 1733130 -330.39745 -330.39745 0.0091903559 0.012180293 0.013535596 0.0018551791 -330.39745 0 Loop time of 0.519738 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 = -330.395931474 -330.397451693 -330.397451693 Force two-norm initial, final = 0.626144 3.26136e-05 Force max component initial, final = 0.513375 1.67648e-05 Final line search alpha, max atom move = 1 1.67648e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42804 | 0.42804 | 0.42804 | 0.0 | 82.36 Neigh | 0.023663 | 0.023663 | 0.023663 | 0.0 | 4.55 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.14 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.05093 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1733130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733130 -330.35905 -330.35905 137.55383 -106.49742 159.78179 359.3771 -330.35905 0 1733200 -330.36016 -330.36016 1.8073921 -0.19915894 -12.112376 17.733711 -330.36016 0 1733300 -330.36018 -330.36018 0.1459826 0.12620671 0.022133814 0.28960728 -330.36018 0 1733400 -330.36018 -330.36018 -0.30627976 -0.55490691 0.03987362 -0.40380599 -330.36018 0 1733500 -330.36018 -330.36018 -0.48980591 -0.2091182 -0.99358349 -0.26671603 -330.36018 0 1733600 -330.36018 -330.36018 0.026180541 -0.069443375 -0.04589343 0.19387843 -330.36018 0 1733700 -330.36018 -330.36018 -0.0012979778 -0.0004416775 0.0034097184 -0.0068619745 -330.36018 0 1733800 -330.36018 -330.36018 -0.00014477512 -0.00016015271 -0.00022045755 -5.3715115e-05 -330.36018 0 1733900 -330.36018 -330.36018 1.4887598e-08 1.8784046e-08 1.5280729e-08 1.059802e-08 -330.36018 0 1734000 -330.36018 -330.36018 5.9481528e-09 -1.7134613e-08 2.549302e-08 9.4860507e-09 -330.36018 0 1734034 -330.36018 -330.36018 1.9609077e-08 2.0215205e-08 2.8554814e-08 1.0057213e-08 -330.36018 0 Loop time of 0.804528 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35904581 -330.360175541 -330.360175541 Force two-norm initial, final = 0.523187 4.52897e-11 Force max component initial, final = 0.445161 3.5372e-11 Final line search alpha, max atom move = 1 3.5372e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67079 | 0.67079 | 0.67079 | 0.0 | 83.38 Neigh | 0.029414 | 0.029414 | 0.029414 | 0.0 | 3.66 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 3.09 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.11 Other | | 0.07836 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1734034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734034 -330.32937 -330.32937 119.47364 -31.833411 116.22135 274.033 -330.32937 0 1734100 -330.33003 -330.33003 -0.80808194 -0.70595515 -0.35105564 -1.367235 -330.33003 0 1734200 -330.33004 -330.33004 0.42805589 -0.07424616 1.1243034 0.23411038 -330.33004 0 1734300 -330.33004 -330.33004 0.11685987 0.24438328 0.70410484 -0.5979085 -330.33004 0 1734400 -330.33004 -330.33004 0.0049434326 0.0095329834 -0.01896563 0.024262945 -330.33004 0 1734500 -330.33004 -330.33004 0.055416843 0.10640458 0.063916149 -0.004070204 -330.33004 0 1734555 -330.33004 -330.33004 -0.021248514 -0.023678249 0.012211588 -0.052278879 -330.33004 0 Loop time of 0.4959 on 1 procs for 521 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 = -330.329366965 -330.330037977 -330.330037977 Force two-norm initial, final = 0.385964 7.49645e-05 Force max component initial, final = 0.339476 6.47614e-05 Final line search alpha, max atom move = 1 6.47614e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40815 | 0.40815 | 0.40815 | 0.0 | 82.31 Neigh | 0.023127 | 0.023127 | 0.023127 | 0.0 | 4.66 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 3.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.04839 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734555 -330.30952 -330.30952 82.985796 16.148743 68.031135 164.77751 -330.30952 0 1734600 -330.30978 -330.30978 -5.0189725 -4.7501026 -3.1532506 -7.1535643 -330.30978 0 1734700 -330.30979 -330.30979 0.64700939 0.7480836 0.6056124 0.58733219 -330.30979 0 1734800 -330.30979 -330.30979 0.87931801 0.57585852 1.1797916 0.88230394 -330.30979 0 1734900 -330.30979 -330.30979 -0.12641468 -0.1087036 -0.033575493 -0.23696496 -330.30979 0 1735000 -330.30979 -330.30979 0.053838828 0.15832592 -0.055929234 0.059119797 -330.30979 0 1735100 -330.30979 -330.30979 0.05367559 0.045163616 0.11392039 0.0019427667 -330.30979 0 1735200 -330.30979 -330.30979 0.028212783 0.017583025 2.589442e-05 0.067029431 -330.30979 0 1735300 -330.30979 -330.30979 0.005841539 0.0061839683 0.00033144601 0.011009203 -330.30979 0 1735368 -330.30979 -330.30979 0.00011681946 -0.00078127319 -2.0798042e-05 0.0011525296 -330.30979 0 Loop time of 0.723676 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 = -330.30951766 -330.309785562 -330.309785562 Force two-norm initial, final = 0.232019 3.11608e-06 Force max component initial, final = 0.204147 1.42789e-06 Final line search alpha, max atom move = 1 1.42789e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61099 | 0.61099 | 0.61099 | 0.0 | 84.43 Neigh | 0.01682 | 0.01682 | 0.01682 | 0.0 | 2.32 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 3.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.13 Other | | 0.07258 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1735368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735368 -330.30073 -330.30073 20.085241 9.0961783 15.220927 35.938616 -330.30073 0 1735400 -330.30076 -330.30076 0.17120832 -0.10532571 0.22246385 0.39648681 -330.30076 0 1735500 -330.30076 -330.30076 -0.26473888 -0.68473076 0.1732426 -0.28272848 -330.30076 0 1735600 -330.30076 -330.30076 0.038088771 0.25676289 -0.26365289 0.12115631 -330.30076 0 1735700 -330.30076 -330.30076 0.048934439 0.013139702 0.067470429 0.066193186 -330.30076 0 1735800 -330.30076 -330.30076 -0.013638546 -0.021508511 0.0018359126 -0.021243039 -330.30076 0 1735900 -330.30076 -330.30076 -0.00070693303 0.0086403135 -0.0083861107 -0.002375002 -330.30076 0 1736000 -330.30076 -330.30076 -0.0031107806 -0.0033726537 -0.0038362014 -0.0021234868 -330.30076 0 1736073 -330.30076 -330.30076 1.2431618e-05 2.2735042e-05 -1.3560468e-05 2.8120278e-05 -330.30076 0 Loop time of 0.62409 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.300728538 -330.300762085 -330.300762085 Force two-norm initial, final = 0.0555383 9.68033e-07 Force max component initial, final = 0.044528 1.61912e-07 Final line search alpha, max atom move = 1 1.61912e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53809 | 0.53809 | 0.53809 | 0.0 | 86.22 Neigh | 0.0028718 | 0.0028718 | 0.0028718 | 0.0 | 0.46 Comm | 0.01844 | 0.01844 | 0.01844 | 0.0 | 2.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.06371 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1736073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736073 -330.30324 -330.30324 -55.316585 -25.591604 -39.275059 -101.08309 -330.30324 0 1736100 -330.30331 -330.30331 -0.2121045 -3.6005651 0.61587879 2.3483728 -330.30331 0 1736200 -330.30331 -330.30331 -0.23172926 -0.42822593 0.82924539 -1.0962072 -330.30331 0 1736300 -330.30331 -330.30331 1.5139561 0.89288348 2.4540028 1.1949819 -330.30331 0 1736400 -330.30331 -330.30331 0.0054606866 0.0069034887 -0.012559805 0.022038376 -330.30331 0 1736500 -330.30331 -330.30331 0.0050528045 0.0012735917 0.0022321378 0.011652684 -330.30331 0 1736600 -330.30331 -330.30331 2.4713165e-05 -6.2949335e-05 0.00013234768 4.7411489e-06 -330.30331 0 1736700 -330.30331 -330.30331 1.7421025e-05 1.9882881e-05 2.7465846e-05 4.9143473e-06 -330.30331 0 1736710 -330.30331 -330.30331 1.7252462e-05 9.0934122e-06 2.1757352e-05 2.0906623e-05 -330.30331 0 Loop time of 0.571544 on 1 procs for 637 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 = -330.303240792 -330.303313155 -330.303313155 Force two-norm initial, final = 0.141683 6.59394e-08 Force max component initial, final = 0.125244 2.69564e-08 Final line search alpha, max atom move = 1 2.69564e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48562 | 0.48562 | 0.48562 | 0.0 | 84.97 Neigh | 0.011151 | 0.011151 | 0.011151 | 0.0 | 1.95 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.04 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.13 Other | | 0.05649 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1736710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736710 -330.31683 -330.31683 -116.27015 -32.293119 -90.259061 -226.25828 -330.31683 0 1736800 -330.3172 -330.3172 3.9433235 5.8558136 3.2541575 2.7199994 -330.3172 0 1736900 -330.3172 -330.3172 -0.0047662557 0.096483368 -0.061877784 -0.048904351 -330.3172 0 1737000 -330.3172 -330.3172 0.080046292 -0.018480873 0.13303554 0.12558421 -330.3172 0 1737100 -330.3172 -330.3172 -6.048305e-05 0.00076236731 -0.00065286739 -0.00029094906 -330.3172 0 1737200 -330.3172 -330.3172 -3.6798387e-06 6.9968235e-07 7.6688561e-06 -1.9408054e-05 -330.3172 0 1737300 -330.3172 -330.3172 -4.4796325e-07 1.855093e-07 -1.2168808e-07 -1.407711e-06 -330.3172 0 1737400 -330.3172 -330.3172 2.7269274e-07 4.6575512e-07 9.0161226e-08 2.6216189e-07 -330.3172 0 1737430 -330.3172 -330.3172 2.9231699e-10 -2.9544711e-08 -1.9909946e-08 5.0331608e-08 -330.3172 0 Loop time of 0.630949 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 = -330.316827439 -330.317204543 -330.317204543 Force two-norm initial, final = 0.313428 7.67495e-11 Force max component initial, final = 0.280326 6.23594e-11 Final line search alpha, max atom move = 1 6.23594e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53046 | 0.53046 | 0.53046 | 0.0 | 84.07 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.59 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 3.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.13 Other | | 0.06393 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737430 -330.34041 -330.34041 -149.77174 12.710854 -134.42709 -327.59898 -330.34041 0 1737500 -330.34123 -330.34123 -6.4842944 -8.7621184 -10.390487 -0.30027772 -330.34123 0 1737600 -330.34125 -330.34125 0.72956319 1.9414091 -0.77695213 1.0242326 -330.34125 0 1737700 -330.34125 -330.34125 -0.79160497 -1.6107377 -0.78237399 0.018296764 -330.34125 0 1737800 -330.34125 -330.34125 0.43959855 0.8369169 0.40287871 0.079000055 -330.34125 0 1737900 -330.34125 -330.34125 -0.024710525 0.2781554 -0.30965361 -0.042633364 -330.34125 0 1738000 -330.34125 -330.34125 -0.018152094 -0.018020595 0.016360596 -0.052796282 -330.34125 0 1738100 -330.34125 -330.34125 -0.00915899 -0.014939938 -0.022405461 0.0098684285 -330.34125 0 1738200 -330.34125 -330.34125 -0.0003962515 -0.0003685173 -0.00039502328 -0.00042521393 -330.34125 0 1738300 -330.34125 -330.34125 -4.2544555e-06 -4.0168801e-06 -3.6969734e-06 -5.049513e-06 -330.34125 0 1738350 -330.34125 -330.34125 -6.2674002e-09 1.9121269e-08 -6.6633546e-08 2.8710076e-08 -330.34125 0 Loop time of 0.864828 on 1 procs for 920 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 = -330.340413519 -330.341247696 -330.341247696 Force two-norm initial, final = 0.452422 2.84458e-10 Force max component initial, final = 0.405845 8.25401e-11 Final line search alpha, max atom move = 1 8.25401e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7153 | 0.7153 | 0.7153 | 0.0 | 82.71 Neigh | 0.036028 | 0.036028 | 0.036028 | 0.0 | 4.17 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 3.08 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.12 Other | | 0.08566 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738350 -330.37168 -330.37168 -167.54227 79.825737 -173.40684 -409.04569 -330.37168 0 1738400 -330.37298 -330.37298 -1.8937288 3.1774604 -2.0226947 -6.8359522 -330.37298 0 1738500 -330.37303 -330.37303 0.00022976091 3.3452316 -2.6800698 -0.66447257 -330.37303 0 1738600 -330.37304 -330.37304 -0.16616726 0.98897793 -0.2554035 -1.2320762 -330.37304 0 1738700 -330.37304 -330.37304 0.19968178 -0.31763856 0.64628873 0.27039518 -330.37304 0 1738800 -330.37304 -330.37304 -0.087516742 -0.04420203 -0.12422225 -0.094125946 -330.37304 0 1738900 -330.37304 -330.37304 -0.09328122 -0.030047815 -0.18829014 -0.061505705 -330.37304 0 1739000 -330.37304 -330.37304 -0.065952295 -0.014299987 -0.096970556 -0.086586341 -330.37304 0 1739100 -330.37304 -330.37304 -0.20653486 -0.16170256 -0.15684323 -0.3010588 -330.37304 0 1739200 -330.37304 -330.37304 -0.044375944 -0.038365953 -0.04517505 -0.04958683 -330.37304 0 1739231 -330.37304 -330.37304 0.0031099162 -0.015085109 0.011746323 0.012668534 -330.37304 0 Loop time of 0.832018 on 1 procs for 881 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37168009 -330.373035848 -330.373035848 Force two-norm initial, final = 0.575533 2.97043e-05 Force max component initial, final = 0.506684 1.86805e-05 Final line search alpha, max atom move = 1 1.86805e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68649 | 0.68649 | 0.68649 | 0.0 | 82.51 Neigh | 0.037177 | 0.037177 | 0.037177 | 0.0 | 4.47 Comm | 0.025824 | 0.025824 | 0.025824 | 0.0 | 3.10 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.12 Other | | 0.0813 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739231 -330.40745 -330.40745 -180.8707 132.95785 -208.2215 -467.34846 -330.40745 0 1739300 -330.40924 -330.40924 -9.5065177 -3.4027124 -14.086534 -11.030307 -330.40924 0 1739400 -330.40929 -330.40929 1.9174636 -0.33252576 2.7460285 3.338888 -330.40929 0 1739500 -330.40929 -330.40929 0.16651682 -1.3501898 -0.82082319 2.6705634 -330.40929 0 1739600 -330.40929 -330.40929 0.49294468 0.35783251 0.14599602 0.97500551 -330.40929 0 1739700 -330.40929 -330.40929 -0.14054429 -0.043467994 -0.10163162 -0.27653325 -330.40929 0 1739800 -330.40929 -330.40929 -0.031972025 -0.01592658 -0.043196025 -0.036793469 -330.40929 0 1739900 -330.40929 -330.40929 -0.013020122 -0.015819186 -0.010532615 -0.012708564 -330.40929 0 1739934 -330.40929 -330.40929 3.1350803e-05 0.0002171303 0.00032990174 -0.00045297962 -330.40929 0 Loop time of 0.678963 on 1 procs for 703 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 = -330.407450459 -330.409289769 -330.409289769 Force two-norm initial, final = 0.672664 1.63622e-06 Force max component initial, final = 0.578825 5.61112e-07 Final line search alpha, max atom move = 1 5.61112e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55332 | 0.55332 | 0.55332 | 0.0 | 81.49 Neigh | 0.038832 | 0.038832 | 0.038832 | 0.0 | 5.72 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 3.12 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.06466 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739934 -330.44381 -330.44381 -188.11293 164.05577 -239.90914 -488.48541 -330.44381 0 1740000 -330.44582 -330.44582 4.634291 -3.0661168 11.19305 5.7759398 -330.44582 0 1740100 -330.44587 -330.44587 -0.14883383 -0.35618582 -0.19701176 0.10669608 -330.44587 0 1740200 -330.44587 -330.44587 -0.24768138 -0.45295787 -0.31923404 0.029147757 -330.44587 0 1740300 -330.44587 -330.44587 0.095773122 0.58615373 -0.10047391 -0.19836044 -330.44587 0 1740400 -330.44587 -330.44587 0.046482598 0.019741402 0.066886697 0.052819697 -330.44587 0 1740500 -330.44587 -330.44587 0.013050838 0.012901408 0.0094104984 0.016840607 -330.44587 0 1740511 -330.44587 -330.44587 -0.0020527856 -0.00068734071 -0.0040626921 -0.0014083241 -330.44587 0 Loop time of 0.575114 on 1 procs for 577 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 = -330.443812473 -330.445868149 -330.445868149 Force two-norm initial, final = 0.721828 5.55537e-06 Force max component initial, final = 0.604912 5.03091e-06 Final line search alpha, max atom move = 1 5.03091e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46826 | 0.46826 | 0.46826 | 0.0 | 81.42 Neigh | 0.033303 | 0.033303 | 0.033303 | 0.0 | 5.79 Comm | 0.017286 | 0.017286 | 0.017286 | 0.0 | 3.01 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.05548 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740511 -330.4754 -330.4754 -170.56169 185.23994 -259.48992 -437.43509 -330.4754 0 1740600 -330.47718 -330.47718 -10.072301 -19.044333 -14.798913 3.6263429 -330.47718 0 1740700 -330.47721 -330.47721 1.4489804 0.46881225 1.8956741 1.9824548 -330.47721 0 1740800 -330.47721 -330.47721 0.028311794 0.011555929 0.049901268 0.023478184 -330.47721 0 1740899 -330.47721 -330.47721 0.047621925 0.0080239065 0.042454334 0.092387535 -330.47721 0 Loop time of 0.403431 on 1 procs for 388 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475396676 -330.477205696 -330.477205696 Force two-norm initial, final = 0.685577 0.000132762 Force max component initial, final = 0.541613 0.00011441 Final line search alpha, max atom move = 1 0.00011441 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.31882 | 0.31882 | 0.0 | 79.03 Neigh | 0.035747 | 0.035747 | 0.035747 | 0.0 | 8.86 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 3.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.11 Other | | 0.03554 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740899 -330.4952 -330.4952 -110.48655 206.45076 -257.62043 -280.28998 -330.4952 0 1740900 -330.4953 -330.4953 154.92235 278.67153 77.034014 109.06152 -330.4953 0 1741000 -330.49612 -330.49612 -18.959998 -21.046496 -17.816246 -18.017253 -330.49612 0 1741100 -330.49613 -330.49613 -0.35620263 -1.5519669 2.0342602 -1.5509012 -330.49613 0 1741200 -330.49613 -330.49613 -0.20940902 0.43862784 -0.57168991 -0.495165 -330.49613 0 1741300 -330.49613 -330.49613 -0.013113843 0.0072704618 -0.032682823 -0.013929167 -330.49613 0 1741400 -330.49613 -330.49613 -0.0044496325 -0.0030858079 0.0077925219 -0.018055611 -330.49613 0 1741500 -330.49613 -330.49613 -0.00029672548 -0.00056012957 -0.00039947874 6.9431864e-05 -330.49613 0 1741600 -330.49613 -330.49613 -9.0810327e-05 -0.00012734085 -0.00021910665 7.4016519e-05 -330.49613 0 1741700 -330.49613 -330.49613 -1.1757056e-09 -8.7063454e-10 -5.094959e-11 -2.6055328e-09 -330.49613 0 1741726 -330.49613 -330.49613 4.5025773e-09 3.0030856e-09 3.8731694e-09 6.6314767e-09 -330.49613 0 Loop time of 0.752231 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.495198503 -330.496134959 -330.496134959 Force two-norm initial, final = 0.544951 1.21522e-11 Force max component initial, final = 0.346992 8.21052e-12 Final line search alpha, max atom move = 1 8.21052e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62107 | 0.62107 | 0.62107 | 0.0 | 82.56 Neigh | 0.031367 | 0.031367 | 0.031367 | 0.0 | 4.17 Comm | 0.023558 | 0.023558 | 0.023558 | 0.0 | 3.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.12 Other | | 0.07515 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741726 -330.49546 -330.49546 -9.9298288 222.9176 -231.76458 -20.942511 -330.49546 0 1741800 -330.49564 -330.49564 13.71664 7.0570742 15.212702 18.880145 -330.49564 0 1741900 -330.49564 -330.49564 1.038555 -0.73598702 2.0205987 1.8310535 -330.49564 0 1742000 -330.49564 -330.49564 -0.70859828 0.08487906 -1.0435483 -1.1671256 -330.49564 0 1742100 -330.49564 -330.49564 1.0891465 2.1912852 0.39201294 0.68414124 -330.49564 0 1742200 -330.49564 -330.49564 0.030286377 0.011911719 0.056031057 0.022916355 -330.49564 0 1742300 -330.49564 -330.49564 0.00035247888 5.7670661e-05 -0.0003515451 0.0013513111 -330.49564 0 1742400 -330.49564 -330.49564 1.4844249e-05 2.2447534e-05 3.7352741e-05 -1.5267528e-05 -330.49564 0 1742500 -330.49564 -330.49564 -9.942666e-09 5.9553395e-09 -3.0027678e-09 -3.278057e-08 -330.49564 0 1742573 -330.49564 -330.49564 1.3005234e-08 1.1665427e-08 -2.4121319e-10 2.7591487e-08 -330.49564 0 Loop time of 0.768916 on 1 procs for 847 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 = -330.495461083 -330.495643816 -330.495643816 Force two-norm initial, final = 0.400093 3.73681e-11 Force max component initial, final = 0.286888 3.41541e-11 Final line search alpha, max atom move = 1 3.41541e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65516 | 0.65516 | 0.65516 | 0.0 | 85.21 Neigh | 0.012426 | 0.012426 | 0.012426 | 0.0 | 1.62 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.98 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.13 Other | | 0.07728 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742573 -330.46986 -330.46986 148.43608 268.02941 -197.15569 374.43453 -330.46986 0 1742600 -330.47113 -330.47113 -22.493757 -31.459133 -17.257229 -18.764909 -330.47113 0 1742700 -330.47124 -330.47124 0.79246463 0.92832904 1.307829 0.14123587 -330.47124 0 1742800 -330.47124 -330.47124 -2.1283762 -2.7063496 -0.034888127 -3.643891 -330.47124 0 1742900 -330.47124 -330.47124 -1.4050292 -2.6578836 -1.7053262 0.14812214 -330.47124 0 1743000 -330.47124 -330.47124 -0.18126355 0.78340387 -0.85306663 -0.47412788 -330.47124 0 1743100 -330.47124 -330.47124 -0.67188503 0.089535482 -1.6829679 -0.42222265 -330.47124 0 1743200 -330.47124 -330.47124 -0.086533072 0.055543309 -0.069894339 -0.24524818 -330.47124 0 1743300 -330.47124 -330.47124 -0.10870867 -0.21847555 -0.13058972 0.022939247 -330.47124 0 1743400 -330.47124 -330.47124 -0.064635902 -0.10426545 0.026210748 -0.115853 -330.47124 0 1743500 -330.47124 -330.47124 -0.035936776 -0.011430831 -0.011673003 -0.084706493 -330.47124 0 1743527 -330.47124 -330.47124 0.029058716 0.028846642 0.062702445 -0.0043729398 -330.47124 0 Loop time of 0.897481 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469855436 -330.471244023 -330.471244023 Force two-norm initial, final = 0.634199 8.58448e-05 Force max component initial, final = 0.463486 7.76507e-05 Final line search alpha, max atom move = 1 7.76507e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74355 | 0.74355 | 0.74355 | 0.0 | 82.85 Neigh | 0.036621 | 0.036621 | 0.036621 | 0.0 | 4.08 Comm | 0.027844 | 0.027844 | 0.027844 | 0.0 | 3.10 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.12 Other | | 0.08816 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743527 -330.41402 -330.41402 361.773 329.81269 -159.9806 915.48691 -330.41402 0 1743600 -330.42022 -330.42022 -31.072311 -49.96502 -3.4707024 -39.781209 -330.42022 0 1743700 -330.42032 -330.42032 -1.5406349 -2.7175415 -1.8900204 -0.014342685 -330.42032 0 1743800 -330.42032 -330.42032 -1.5555615 -1.3267344 1.0417094 -4.3816596 -330.42032 0 1743900 -330.42032 -330.42032 0.33198186 -0.043132858 0.65815406 0.38092438 -330.42032 0 1744000 -330.42032 -330.42032 -0.013279871 -0.0023467702 -0.024081404 -0.013411439 -330.42032 0 1744100 -330.42032 -330.42032 -0.004123265 -0.0096408439 -5.9265681e-05 -0.0026696853 -330.42032 0 1744200 -330.42032 -330.42032 -0.00089092061 -0.00040171049 -0.00088513967 -0.0013859117 -330.42032 0 1744300 -330.42032 -330.42032 9.194192e-05 -0.00068821826 -0.00039515343 0.0013591975 -330.42032 0 1744400 -330.42032 -330.42032 -1.4059701e-07 -1.7408273e-07 -1.5509002e-07 -9.2618274e-08 -330.42032 0 1744481 -330.42032 -330.42032 -3.0335066e-09 -4.8307923e-09 -3.6790211e-09 -5.9070638e-10 -330.42032 0 Loop time of 0.871115 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414022861 -330.420321594 -330.420321594 Force two-norm initial, final = 1.26146 8.87607e-12 Force max component initial, final = 1.13335 5.98157e-12 Final line search alpha, max atom move = 1 5.98157e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72536 | 0.72536 | 0.72536 | 0.0 | 83.27 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 3.64 Comm | 0.027242 | 0.027242 | 0.027242 | 0.0 | 3.13 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.13 Other | | 0.08551 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744481 -330.33549 -330.33549 476.99438 292.22418 -112.33502 1251.094 -330.33549 0 1744500 -330.3455 -330.3455 -183.54291 -334.04271 -134.3001 -82.285912 -330.3455 0 1744600 -330.34628 -330.34628 -13.261728 1.3260273 -19.194077 -21.917133 -330.34628 0 1744700 -330.34629 -330.34629 1.753099 2.1000971 1.7199166 1.4392834 -330.34629 0 1744800 -330.34629 -330.34629 0.23287364 0.58520259 -0.09576337 0.20918169 -330.34629 0 1744900 -330.34629 -330.34629 -0.42809704 -0.41051306 -0.48569456 -0.38808351 -330.34629 0 1745000 -330.34629 -330.34629 -0.00091893723 -0.0010610783 7.9739538e-05 -0.0017754729 -330.34629 0 1745100 -330.34629 -330.34629 8.9771535e-06 1.5640342e-05 1.9513293e-05 -8.2221747e-06 -330.34629 0 Loop time of 0.774807 on 1 procs for 619 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 = -330.335490445 -330.346294152 -330.346294152 Force two-norm initial, final = 1.65513 5.85622e-08 Force max component initial, final = 1.54923 2.41769e-08 Final line search alpha, max atom move = 1 2.41769e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65015 | 0.65015 | 0.65015 | 0.0 | 83.91 Neigh | 0.039391 | 0.039391 | 0.039391 | 0.0 | 5.08 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 2.46 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.06539 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745100 -330.24357 -330.24357 518.53068 212.06463 -67.348462 1410.8759 -330.24357 0 1745200 -330.25672 -330.25672 -18.226339 22.185769 -44.095118 -32.769667 -330.25672 0 1745300 -330.25681 -330.25681 -1.4519811 -3.0485039 -3.3744735 2.0670343 -330.25681 0 1745400 -330.25681 -330.25681 -0.062969025 -0.29469732 -0.011714852 0.11750509 -330.25681 0 1745500 -330.25681 -330.25681 -0.10438154 -0.1655524 -0.082808501 -0.064783709 -330.25681 0 1745600 -330.25681 -330.25681 -0.1359746 -0.23853371 -0.063793917 -0.10559617 -330.25681 0 1745700 -330.25681 -330.25681 -0.057730078 -0.019231645 -0.11849036 -0.035468234 -330.25681 0 1745800 -330.25681 -330.25681 -0.019447162 0.014136668 -0.036258625 -0.036219531 -330.25681 0 1745900 -330.25681 -330.25681 0.0077813282 0.003938893 0.0083286317 0.01107646 -330.25681 0 1746000 -330.25681 -330.25681 0.00066808561 0.0022000479 -0.0004326492 0.00023685816 -330.25681 0 1746100 -330.25681 -330.25681 -0.00095665655 -0.00046681526 -0.0013313093 -0.0010718451 -330.25681 0 1746200 -330.25681 -330.25681 -1.4265524e-05 -1.9995054e-05 -1.6092083e-05 -6.7094338e-06 -330.25681 0 1746276 -330.25681 -330.25681 2.4324345e-09 1.3291663e-09 2.3493135e-09 3.6188238e-09 -330.25681 0 Loop time of 1.15197 on 1 procs for 1176 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 = -330.243571859 -330.256809864 -330.256809864 Force two-norm initial, final = 1.83632 6.40226e-12 Force max component initial, final = 1.74765 4.48114e-12 Final line search alpha, max atom move = 1 4.48114e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94653 | 0.94653 | 0.94653 | 0.0 | 82.17 Neigh | 0.058417 | 0.058417 | 0.058417 | 0.0 | 5.07 Comm | 0.034758 | 0.034758 | 0.034758 | 0.0 | 3.02 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.12 Other | | 0.1106 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746276 -330.14594 -330.14594 529.40214 139.96966 -25.823423 1474.0602 -330.14594 0 1746300 -330.15925 -330.15925 -16.599623 -13.461926 5.4300719 -41.767016 -330.15925 0 1746400 -330.15989 -330.15989 -21.432436 -25.849341 -20.019308 -18.428659 -330.15989 0 1746500 -330.1599 -330.1599 -3.8436363 -4.7256884 -1.9370947 -4.8681257 -330.1599 0 1746600 -330.1599 -330.1599 0.021571504 -0.0095347921 -0.052933088 0.12718239 -330.1599 0 1746669 -330.1599 -330.1599 0.079128062 0.089408426 0.11395115 0.034024605 -330.1599 0 Loop time of 0.385563 on 1 procs for 393 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.145937662 -330.159897647 -330.159897647 Force two-norm initial, final = 1.90496 0.00018575 Force max component initial, final = 1.82656 0.000141262 Final line search alpha, max atom move = 1 0.000141262 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29452 | 0.29452 | 0.29452 | 0.0 | 76.39 Neigh | 0.042798 | 0.042798 | 0.042798 | 0.0 | 11.10 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 3.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.0346 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 103 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746669 -330.0492 -330.0492 525.74516 90.589795 10.216605 1476.4291 -330.0492 0 1746700 -330.0622 -330.0622 -39.890729 -40.176016 -35.304116 -44.192054 -330.0622 0 1746800 -330.06267 -330.06267 10.112481 32.351261 10.251169 -12.264988 -330.06267 0 1746900 -330.06267 -330.06267 0.61732749 -0.21168839 1.293779 0.76989182 -330.06267 0 1747000 -330.06267 -330.06267 0.78055704 0.8711766 1.4775684 -0.0070739294 -330.06267 0 1747100 -330.06268 -330.06268 -0.82459762 -0.28412815 -1.9527152 -0.23694956 -330.06268 0 1747200 -330.06268 -330.06268 -0.36354186 -0.22700601 -0.87026285 0.006643293 -330.06268 0 1747300 -330.06268 -330.06268 -0.17363088 0.0091927884 -0.1168716 -0.41321384 -330.06268 0 1747400 -330.06268 -330.06268 -0.014847498 -0.064507906 0.061591485 -0.041626072 -330.06268 0 1747500 -330.06268 -330.06268 0.04441124 0.033817016 0.0030949917 0.096321711 -330.06268 0 1747600 -330.06268 -330.06268 0.027189818 -0.044722244 0.052747768 0.073543932 -330.06268 0 1747700 -330.06268 -330.06268 0.021642077 -0.01479225 0.048521454 0.031197026 -330.06268 0 1747800 -330.06268 -330.06268 0.00025837049 0.00040420942 -0.0035248749 0.003895777 -330.06268 0 1747900 -330.06268 -330.06268 -3.7505105e-05 0.00030658269 -0.00075327419 0.00033417619 -330.06268 0 1748000 -330.06268 -330.06268 6.128869e-06 0.00021193189 6.6170751e-05 -0.00025971603 -330.06268 0 1748100 -330.06268 -330.06268 7.0771258e-05 6.8046336e-05 7.1020174e-05 7.3247264e-05 -330.06268 0 1748167 -330.06268 -330.06268 -6.8870129e-07 -1.1745711e-06 -2.2694401e-07 -6.6458878e-07 -330.06268 0 Loop time of 1.35105 on 1 procs for 1498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.049199588 -330.062675569 -330.062675569 Force two-norm initial, final = 1.90202 1.70067e-09 Force max component initial, final = 1.83017 1.4569e-09 Final line search alpha, max atom move = 1 1.4569e-09 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 84.23 Neigh | 0.035737 | 0.035737 | 0.035737 | 0.0 | 2.65 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 3.04 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.12 Other | | 0.1343 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748167 -329.95839 -329.95839 501.32712 52.292812 32.395155 1419.2934 -329.95839 0 1748200 -329.96993 -329.96993 14.012812 21.388116 4.0936461 16.556675 -329.96993 0 1748300 -329.97043 -329.97043 -8.3598847 5.4579077 -19.222024 -11.315538 -329.97043 0 1748400 -329.97044 -329.97044 0.74381611 1.4350434 -0.076564455 0.87296942 -329.97044 0 1748500 -329.97044 -329.97044 1.2080104 0.099361363 0.40048011 3.1241897 -329.97044 0 1748600 -329.97044 -329.97044 0.052296922 0.036319404 0.046741402 0.07382996 -329.97044 0 1748700 -329.97044 -329.97044 -0.14214357 -0.057018933 -0.23527425 -0.13413754 -329.97044 0 1748800 -329.97044 -329.97044 -7.2297559e-05 0.0035669773 0.0046821849 -0.0084660549 -329.97044 0 1748815 -329.97044 -329.97044 -0.00078375824 -0.0009862847 -0.00061733811 -0.0007476519 -329.97044 0 Loop time of 0.632943 on 1 procs for 648 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 = -329.95839246 -329.970441537 -329.970441537 Force two-norm initial, final = 1.82546 2.08456e-06 Force max component initial, final = 1.76003 1.2238e-06 Final line search alpha, max atom move = 1 1.2238e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49706 | 0.49706 | 0.49706 | 0.0 | 78.53 Neigh | 0.054852 | 0.054852 | 0.054852 | 0.0 | 8.67 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.05916 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748815 -329.87634 -329.87634 455.8486 16.426728 41.699806 1309.4193 -329.87634 0 1748900 -329.8863 -329.8863 0.97543056 -2.6973543 8.3424586 -2.7188126 -329.8863 0 1749000 -329.88638 -329.88638 -0.051820724 -2.1527897 2.8572573 -0.85992979 -329.88638 0 1749100 -329.88638 -329.88638 0.43518707 1.1538522 -0.1198668 0.27157584 -329.88638 0 1749200 -329.88638 -329.88638 0.11967561 0.33402662 -0.74705963 0.77205984 -329.88638 0 1749300 -329.88638 -329.88638 -0.060132694 -0.072027779 -0.01079211 -0.097578193 -329.88638 0 1749400 -329.88638 -329.88638 -0.015253667 -0.017577738 -0.03157515 0.0033918883 -329.88638 0 1749500 -329.88638 -329.88638 -0.032609079 -0.026060357 -0.012976714 -0.058790165 -329.88638 0 1749600 -329.88638 -329.88638 -0.0052833927 0.0026066464 -0.007870188 -0.010586637 -329.88638 0 1749700 -329.88638 -329.88638 -0.00022761009 -0.00011984764 3.0323445e-05 -0.00059330609 -329.88638 0 1749800 -329.88638 -329.88638 -1.0716884e-06 -4.7863514e-06 -3.1380705e-07 1.8850932e-06 -329.88638 0 1749900 -329.88638 -329.88638 7.1813936e-08 -2.7634222e-06 6.3094394e-07 2.3479201e-06 -329.88638 0 1749926 -329.88638 -329.88638 6.2362008e-08 1.776101e-07 1.7259629e-07 -1.6312036e-07 -329.88638 0 Loop time of 1.03484 on 1 procs for 1111 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 = -329.876337262 -329.886380696 -329.886380696 Force two-norm initial, final = 1.68257 6.90219e-10 Force max component initial, final = 1.62441 2.20455e-10 Final line search alpha, max atom move = 1 2.20455e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86708 | 0.86708 | 0.86708 | 0.0 | 83.79 Neigh | 0.035137 | 0.035137 | 0.035137 | 0.0 | 3.40 Comm | 0.031021 | 0.031021 | 0.031021 | 0.0 | 3.00 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.12 Other | | 0.1001 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749926 -329.80397 -329.80397 396.65421 -20.063867 40.529219 1169.4973 -329.80397 0 1750000 -329.81174 -329.81174 -1.4945684 -0.6427359 -2.5040823 -1.336887 -329.81174 0 1750100 -329.81183 -329.81183 0.070559086 0.20793265 -1.5009058 1.5046504 -329.81183 0 1750200 -329.81183 -329.81183 -0.60426202 0.28840523 -0.83073709 -1.2704542 -329.81183 0 1750300 -329.81183 -329.81183 0.072882524 -0.068256694 0.29965028 -0.012746009 -329.81183 0 1750400 -329.81183 -329.81183 0.37243759 0.79513591 -0.10246954 0.42464639 -329.81183 0 1750500 -329.81183 -329.81183 0.070135515 0.18878298 0.075524123 -0.053900556 -329.81183 0 1750600 -329.81183 -329.81183 0.19859485 0.20355314 0.32924717 0.06298425 -329.81183 0 1750700 -329.81183 -329.81183 -0.012601211 -0.015083197 -0.018103829 -0.0046166076 -329.81183 0 1750800 -329.81183 -329.81183 -0.002564355 -0.0036201273 -0.0084536301 0.0043806923 -329.81183 0 1750900 -329.81183 -329.81183 -0.00011273724 -0.00029328168 -8.6832026e-05 4.190199e-05 -329.81183 0 1751000 -329.81183 -329.81183 9.6916021e-05 0.00010198374 9.219698e-05 9.6567349e-05 -329.81183 0 1751084 -329.81183 -329.81183 5.8888037e-09 2.9251588e-08 -7.0756122e-09 -4.5095645e-09 -329.81183 0 Loop time of 1.07804 on 1 procs for 1158 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.803968706 -329.811834507 -329.811834507 Force two-norm initial, final = 1.50243 2.87354e-10 Force max component initial, final = 1.45135 6.81668e-11 Final line search alpha, max atom move = 1 6.81668e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89638 | 0.89638 | 0.89638 | 0.0 | 83.15 Neigh | 0.045413 | 0.045413 | 0.045413 | 0.0 | 4.21 Comm | 0.03263 | 0.03263 | 0.03263 | 0.0 | 3.03 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.11 Other | | 0.1021 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751084 -329.74133 -329.74133 332.38575 -48.255723 35.921113 1009.4919 -329.74133 0 1751100 -329.74655 -329.74655 135.00796 46.040723 390.75738 -31.774227 -329.74655 0 1751200 -329.74708 -329.74708 -3.5617588 -6.0189527 14.14913 -18.815454 -329.74708 0 1751300 -329.74709 -329.74709 -1.3639316 0.016625455 -0.34155024 -3.7668701 -329.74709 0 1751400 -329.74709 -329.74709 -0.060638959 -0.24901243 0.098986154 -0.031890598 -329.74709 0 1751500 -329.74709 -329.74709 -0.060166177 0.21202652 -0.32773773 -0.064787329 -329.74709 0 1751571 -329.74709 -329.74709 0.0084127697 0.0053914235 0.004155963 0.015690923 -329.74709 0 Loop time of 0.462612 on 1 procs for 487 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 = -329.741327257 -329.74709048 -329.74709048 Force two-norm initial, final = 1.2978 2.33397e-05 Force max component initial, final = 1.25319 1.94766e-05 Final line search alpha, max atom move = 1 1.94766e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36789 | 0.36789 | 0.36789 | 0.0 | 79.52 Neigh | 0.035753 | 0.035753 | 0.035753 | 0.0 | 7.73 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.27 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.0432 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751571 -329.68819 -329.68819 272.43163 -58.884711 32.378783 843.80082 -329.68819 0 1751600 -329.69195 -329.69195 35.75032 67.683207 57.429314 -17.861561 -329.69195 0 1751700 -329.69216 -329.69216 3.6949877 6.976313 4.0423411 0.066309066 -329.69216 0 1751800 -329.69216 -329.69216 -0.3407008 -0.36535741 -0.48977805 -0.16696693 -329.69216 0 1751900 -329.69216 -329.69216 -0.090888052 0.028795764 -0.1624371 -0.13902282 -329.69216 0 1752000 -329.69216 -329.69216 -0.37396441 -0.29022459 -0.19464356 -0.63702508 -329.69216 0 1752100 -329.69216 -329.69216 0.16361167 0.13161552 0.062732849 0.29648665 -329.69216 0 1752200 -329.69216 -329.69216 0.01124039 0.0036217545 0.0023677824 0.027731632 -329.69216 0 1752300 -329.69216 -329.69216 0.00067992327 -0.0011774806 -0.0022864998 0.0055037502 -329.69216 0 1752400 -329.69216 -329.69216 -2.3081159e-09 4.9054256e-07 7.240134e-07 -1.2214803e-06 -329.69216 0 1752500 -329.69216 -329.69216 -9.6819932e-09 1.5842141e-08 -5.0240248e-08 5.3521268e-09 -329.69216 0 1752507 -329.69216 -329.69216 2.2239506e-09 1.4511761e-08 4.3792634e-09 -1.2219173e-08 -329.69216 0 Loop time of 0.862987 on 1 procs for 936 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 = -329.688188704 -329.692156987 -329.692156987 Force two-norm initial, final = 1.08592 2.61015e-11 Force max component initial, final = 1.04778 1.80264e-11 Final line search alpha, max atom move = 1 1.80264e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72048 | 0.72048 | 0.72048 | 0.0 | 83.49 Neigh | 0.029472 | 0.029472 | 0.029472 | 0.0 | 3.42 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 3.07 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.12 Other | | 0.08531 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1752507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752507 -329.64465 -329.64465 210.01229 -56.830588 23.112279 663.75519 -329.64465 0 1752600 -329.64716 -329.64716 -4.8463118 -4.1053687 -3.181486 -7.2520807 -329.64716 0 1752700 -329.64717 -329.64717 1.9541669 0.10555476 3.181741 2.5752049 -329.64717 0 1752800 -329.64717 -329.64717 -0.9346549 -0.76377875 -1.0914794 -0.94870656 -329.64717 0 1752900 -329.64717 -329.64717 -0.0052413856 0.028654124 -0.014280099 -0.030098181 -329.64717 0 1752982 -329.64717 -329.64717 0.0061325004 0.019796686 0.010091493 -0.011490677 -329.64717 0 Loop time of 0.436969 on 1 procs for 475 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 = -329.644649807 -329.647172802 -329.647172802 Force two-norm initial, final = 0.855222 3.13438e-05 Force max component initial, final = 0.824402 2.45951e-05 Final line search alpha, max atom move = 1 2.45951e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35463 | 0.35463 | 0.35463 | 0.0 | 81.16 Neigh | 0.026026 | 0.026026 | 0.026026 | 0.0 | 5.96 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 3.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.12 Other | | 0.0418 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752982 -329.61109 -329.61109 159.4786 -33.444427 15.434066 496.44617 -329.61109 0 1753000 -329.61241 -329.61241 -49.15357 -79.662113 -44.370243 -23.428353 -329.61241 0 1753100 -329.61251 -329.61251 -0.028644654 -1.1564867 -0.066949892 1.1375026 -329.61251 0 1753200 -329.61251 -329.61251 -0.38323986 -0.91541668 -0.48214598 0.24784307 -329.61251 0 1753300 -329.61251 -329.61251 -0.45057312 -0.99831825 0.31876221 -0.67216333 -329.61251 0 1753400 -329.61251 -329.61251 -0.1461713 -0.01262035 -0.32825248 -0.097641086 -329.61251 0 1753500 -329.61251 -329.61251 -0.013756607 -0.021396261 -0.013473972 -0.0063995876 -329.61251 0 1753538 -329.61251 -329.61251 -0.023839522 -0.058566359 -0.022322264 0.0093700569 -329.61251 0 Loop time of 0.513181 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.611090514 -329.612513718 -329.612513718 Force two-norm initial, final = 0.638855 8.00572e-05 Force max component initial, final = 0.616716 7.27694e-05 Final line search alpha, max atom move = 1 7.27694e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42202 | 0.42202 | 0.42202 | 0.0 | 82.24 Neigh | 0.02385 | 0.02385 | 0.02385 | 0.0 | 4.65 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 3.10 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.05067 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753538 -329.58824 -329.58824 112.59825 -1.8089964 8.1177117 331.48604 -329.58824 0 1753600 -329.58887 -329.58887 3.415841 3.4615724 1.7106781 5.0752724 -329.58887 0 1753700 -329.58888 -329.58888 1.000151 2.0794913 1.435697 -0.51473514 -329.58888 0 1753800 -329.58888 -329.58888 0.11838157 0.29398555 0.027536838 0.033622333 -329.58888 0 1753900 -329.58888 -329.58888 -0.0013960434 0.0044374677 0.0030848095 -0.011710407 -329.58888 0 1754000 -329.58888 -329.58888 0.00026367978 -0.0014241671 0.0013618959 0.00085331058 -329.58888 0 1754100 -329.58888 -329.58888 7.3701141e-06 6.9694908e-06 8.0380267e-06 7.1028249e-06 -329.58888 0 1754200 -329.58888 -329.58888 1.2090103e-08 5.4904674e-09 7.2932922e-08 -4.2153082e-08 -329.58888 0 1754300 -329.58888 -329.58888 3.7459843e-09 1.1791313e-08 1.8621888e-08 -1.9175249e-08 -329.58888 0 1754376 -329.58888 -329.58888 3.5235975e-10 1.4328656e-09 8.2423863e-10 -1.200025e-09 -329.58888 0 Loop time of 0.810133 on 1 procs for 838 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 = -329.588236382 -329.588884641 -329.588884641 Force two-norm initial, final = 0.425801 6.3244e-12 Force max component initial, final = 0.411852 1.78046e-12 Final line search alpha, max atom move = 1 1.78046e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 84.47 Neigh | 0.02064 | 0.02064 | 0.02064 | 0.0 | 2.55 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 2.96 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.13 Other | | 0.07998 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1754376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754376 -329.57693 -329.57693 60.757655 13.780957 3.0119392 165.48007 -329.57693 0 1754400 -329.5771 -329.5771 2.2910756 5.7464036 -1.8954453 3.0222685 -329.5771 0 1754500 -329.57711 -329.57711 0.20303753 -0.043923574 0.31899963 0.33403654 -329.57711 0 1754600 -329.57711 -329.57711 0.1624388 0.30368926 0.034814529 0.14881263 -329.57711 0 1754700 -329.57711 -329.57711 0.10241416 0.075441179 0.16756854 0.064232744 -329.57711 0 1754800 -329.57711 -329.57711 0.14862222 0.37864113 0.1953278 -0.12810227 -329.57711 0 1754900 -329.57711 -329.57711 0.011268375 -0.002587215 0.015332341 0.021059999 -329.57711 0 1755000 -329.57711 -329.57711 0.0039905501 0.0057766735 0.0074615919 -0.0012666151 -329.57711 0 1755100 -329.57711 -329.57711 8.5033206e-06 0.00030235061 -0.00040324857 0.00012640792 -329.57711 0 1755189 -329.57711 -329.57711 -1.6829754e-05 -1.1614151e-05 -2.4309203e-05 -1.4565908e-05 -329.57711 0 Loop time of 0.815194 on 1 procs for 813 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 = -329.57693324 -329.577105749 -329.577105749 Force two-norm initial, final = 0.213666 3.83338e-08 Force max component initial, final = 0.20562 3.02078e-08 Final line search alpha, max atom move = 1 3.02078e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68741 | 0.68741 | 0.68741 | 0.0 | 84.33 Neigh | 0.015933 | 0.015933 | 0.015933 | 0.0 | 1.95 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 3.23 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.11 Other | | 0.08443 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1755189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755189 -329.57765 -329.57765 -3.5098542 -0.049259142 -1.3785185 -9.101785 -329.57765 0 1755200 -329.57767 -329.57767 -12.168212 -2.9136189 -13.366971 -20.224048 -329.57767 0 1755300 -329.57767 -329.57767 0.73746061 0.94228362 -0.29309838 1.5631966 -329.57767 0 1755400 -329.57767 -329.57767 0.27906317 0.18817495 0.68497219 -0.035957635 -329.57767 0 1755500 -329.57767 -329.57767 0.15029929 0.15824689 -0.042307353 0.33495834 -329.57767 0 1755600 -329.57767 -329.57767 0.11746715 0.14463947 0.030929048 0.17683292 -329.57767 0 1755700 -329.57767 -329.57767 0.043147507 0.030970791 0.097299755 0.001171976 -329.57767 0 1755800 -329.57767 -329.57767 0.037326654 -0.0062220818 0.064350881 0.053851162 -329.57767 0 1755900 -329.57767 -329.57767 0.016815064 0.037703434 -0.016157753 0.028899511 -329.57767 0 1756000 -329.57767 -329.57767 0.016784108 0.025256461 0.014528957 0.010566906 -329.57767 0 1756061 -329.57767 -329.57767 -0.036816507 -0.082194148 0.015220764 -0.043476136 -329.57767 0 Loop time of 0.763302 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.577653062 -329.57766783 -329.57766783 Force two-norm initial, final = 0.0200752 0.000124011 Force max component initial, final = 0.0113102 0.000102137 Final line search alpha, max atom move = 1 0.000102137 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6556 | 0.6556 | 0.6556 | 0.0 | 85.89 Neigh | 0.0048702 | 0.0048702 | 0.0048702 | 0.0 | 0.64 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 2.98 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.0789 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756061 -329.59036 -329.59036 -65.909437 -13.231169 -6.2186716 -178.27847 -329.59036 0 1756100 -329.59055 -329.59055 0.06096299 0.62559012 0.33513877 -0.77783992 -329.59055 0 1756200 -329.59056 -329.59056 -0.21810279 -0.44006255 -0.18335322 -0.030892583 -329.59056 0 1756300 -329.59056 -329.59056 -0.068889092 -0.095751881 -0.047982083 -0.062933312 -329.59056 0 1756400 -329.59056 -329.59056 -0.0065749471 -0.0040975053 -0.0082709429 -0.007356393 -329.59056 0 1756500 -329.59056 -329.59056 -0.0049286967 -0.0047640305 -0.0044860364 -0.0055360233 -329.59056 0 1756600 -329.59056 -329.59056 -1.7659069e-05 -2.9517277e-05 -0.00015598394 0.00013252401 -329.59056 0 1756700 -329.59056 -329.59056 -9.1616988e-07 -1.5952088e-06 -4.2357647e-07 -7.2972436e-07 -329.59056 0 1756762 -329.59056 -329.59056 -3.1338349e-07 -5.2320892e-07 -2.7823103e-07 -1.3871051e-07 -329.59056 0 Loop time of 0.629741 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.590356469 -329.590559437 -329.590559437 Force two-norm initial, final = 0.22993 7.75842e-10 Force max component initial, final = 0.221535 6.50121e-10 Final line search alpha, max atom move = 1 6.50121e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53491 | 0.53491 | 0.53491 | 0.0 | 84.94 Neigh | 0.0094776 | 0.0094776 | 0.0094776 | 0.0 | 1.51 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 3.06 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.13 Other | | 0.06514 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756762 -329.61458 -329.61458 -114.22615 2.119525 -12.17977 -332.61819 -329.61458 0 1756800 -329.61525 -329.61525 -26.475283 8.7536782 -22.129049 -66.050479 -329.61525 0 1756900 -329.61527 -329.61527 -1.505261 -1.3551123 -2.2214597 -0.93921106 -329.61527 0 1757000 -329.61527 -329.61527 -0.18124484 -0.14384289 -0.37874073 -0.021150902 -329.61527 0 1757100 -329.61527 -329.61527 -0.015831446 -0.0085475086 -0.037242249 -0.00170458 -329.61527 0 1757200 -329.61527 -329.61527 0.0032309664 0.0046465988 -0.0023611132 0.0074074137 -329.61527 0 1757300 -329.61527 -329.61527 0.00078637914 0.00060765371 0.00069209178 0.0010593919 -329.61527 0 1757400 -329.61527 -329.61527 0.00072663277 0.00074105585 0.00060236793 0.00083647452 -329.61527 0 1757410 -329.61527 -329.61527 0.0004673775 0.00051715297 0.00038730649 0.00049767305 -329.61527 0 Loop time of 0.572393 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.614579785 -329.615272796 -329.615272796 Force two-norm initial, final = 0.427392 1.42107e-06 Force max component initial, final = 0.413298 6.42511e-07 Final line search alpha, max atom move = 1 6.42511e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47546 | 0.47546 | 0.47546 | 0.0 | 83.06 Neigh | 0.021712 | 0.021712 | 0.021712 | 0.0 | 3.79 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 3.12 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05654 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757410 -329.64958 -329.64958 -154.28617 32.271429 -18.54123 -476.58872 -329.64958 0 1757500 -329.65103 -329.65103 1.574996 -2.3122604 4.9882217 2.0490266 -329.65103 0 1757600 -329.65103 -329.65103 0.31328229 -0.015380369 0.76920143 0.18602582 -329.65103 0 1757700 -329.65103 -329.65103 -0.23434751 0.19663347 -0.34635692 -0.55331907 -329.65103 0 1757800 -329.65103 -329.65103 0.080450899 -0.078110269 0.10794512 0.21151785 -329.65103 0 1757900 -329.65103 -329.65103 -0.002508458 -0.0026461384 -0.0034973879 -0.0013818476 -329.65103 0 1758000 -329.65103 -329.65103 9.1670469e-05 0.00059364247 -5.1889699e-05 -0.00026674136 -329.65103 0 1758032 -329.65103 -329.65103 -2.2107673e-06 -2.1022221e-05 4.2112925e-05 -2.7723006e-05 -329.65103 0 Loop time of 0.550332 on 1 procs for 622 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 = -329.649581226 -329.651033669 -329.651033669 Force two-norm initial, final = 0.613617 6.85694e-08 Force max component initial, final = 0.592126 5.23156e-08 Final line search alpha, max atom move = 1 5.23156e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45425 | 0.45425 | 0.45425 | 0.0 | 82.54 Neigh | 0.024795 | 0.024795 | 0.024795 | 0.0 | 4.51 Comm | 0.017157 | 0.017157 | 0.017157 | 0.0 | 3.12 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.05332 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758032 -329.6948 -329.6948 -197.99886 51.19119 -25.318008 -619.86976 -329.6948 0 1758100 -329.69728 -329.69728 1.3940537 4.6142644 -4.2406347 3.8085315 -329.69728 0 1758200 -329.69731 -329.69731 0.02845013 -0.053622118 -0.01326224 0.15223475 -329.69731 0 1758300 -329.69731 -329.69731 0.017780626 0.072897117 0.069718641 -0.089273878 -329.69731 0 1758400 -329.69731 -329.69731 0.076571445 0.084875424 0.058310302 0.086528609 -329.69731 0 1758500 -329.69731 -329.69731 2.7033526e-05 0.00023277411 0.00013439502 -0.00028606855 -329.69731 0 1758600 -329.69731 -329.69731 -2.2085438e-05 -3.0248777e-05 -2.1698107e-05 -1.430943e-05 -329.69731 0 1758700 -329.69731 -329.69731 1.1179664e-06 -1.8784398e-07 1.005686e-06 2.5360571e-06 -329.69731 0 1758800 -329.69731 -329.69731 -1.9303748e-07 -2.0880994e-07 -1.4886925e-07 -2.2143325e-07 -329.69731 0 1758803 -329.69731 -329.69731 3.6957954e-08 1.2119598e-08 2.6047284e-08 7.2706978e-08 -329.69731 0 Loop time of 0.709457 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.69480459 -329.697311636 -329.697311636 Force two-norm initial, final = 0.798699 1.23318e-10 Force max component initial, final = 0.770028 9.03256e-11 Final line search alpha, max atom move = 1 9.03256e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58573 | 0.58573 | 0.58573 | 0.0 | 82.56 Neigh | 0.030257 | 0.030257 | 0.030257 | 0.0 | 4.26 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 3.14 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.12 Other | | 0.0702 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758803 -329.75018 -329.75018 -247.91425 51.495715 -30.449566 -764.78888 -329.75018 0 1758900 -329.75405 -329.75405 -2.8979736 -7.4084942 3.61981 -4.9052367 -329.75405 0 1759000 -329.75406 -329.75406 1.0708699 0.16871943 -0.26294509 3.3068354 -329.75406 0 1759100 -329.75406 -329.75406 0.98147769 -0.24092804 0.999877 2.1854841 -329.75406 0 1759200 -329.75406 -329.75406 0.27251619 0.34935255 0.27136973 0.19682628 -329.75406 0 1759300 -329.75406 -329.75406 -0.012766197 -0.030337306 0.068141247 -0.076102532 -329.75406 0 1759400 -329.75406 -329.75406 0.0027030805 0.0042005605 0.0044015741 -0.00049289316 -329.75406 0 1759500 -329.75406 -329.75406 0.0018825515 -0.00020809449 -0.001465915 0.007321664 -329.75406 0 1759600 -329.75406 -329.75406 1.791299e-05 2.6520736e-05 8.5859354e-06 1.86323e-05 -329.75406 0 1759687 -329.75406 -329.75406 2.0084839e-07 1.693673e-07 2.4304347e-07 1.9013441e-07 -329.75406 0 Loop time of 0.828262 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750179398 -329.754064564 -329.754064564 Force two-norm initial, final = 0.983895 4.37357e-10 Force max component initial, final = 0.949868 3.01799e-10 Final line search alpha, max atom move = 1 3.01799e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67667 | 0.67667 | 0.67667 | 0.0 | 81.70 Neigh | 0.041824 | 0.041824 | 0.041824 | 0.0 | 5.05 Comm | 0.026453 | 0.026453 | 0.026453 | 0.0 | 3.19 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.12 Other | | 0.08215 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759687 -329.81607 -329.81607 -304.83821 32.544465 -37.02568 -910.03341 -329.81607 0 1759700 -329.82102 -329.82102 -36.578097 -25.297362 -44.056267 -40.38066 -329.82102 0 1759800 -329.82164 -329.82164 19.536895 18.155331 18.776498 21.678857 -329.82164 0 1759900 -329.82164 -329.82164 -0.57493664 -0.52648151 -0.14964208 -1.0486863 -329.82164 0 1760000 -329.82164 -329.82164 -0.58569528 -0.94916755 0.097458897 -0.9053772 -329.82164 0 1760100 -329.82164 -329.82164 0.07237154 0.011453844 0.22718565 -0.021524874 -329.82164 0 1760200 -329.82164 -329.82164 -0.55394542 -1.2955831 -0.5344393 0.1681861 -329.82164 0 1760299 -329.82164 -329.82164 0.019188665 0.033769514 0.028022259 -0.0042257788 -329.82164 0 Loop time of 0.59493 on 1 procs for 612 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.816065287 -329.821643131 -329.821643131 Force two-norm initial, final = 1.16839 5.75672e-05 Force max component initial, final = 1.12999 4.19135e-05 Final line search alpha, max atom move = 1 4.19135e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47417 | 0.47417 | 0.47417 | 0.0 | 79.70 Neigh | 0.037196 | 0.037196 | 0.037196 | 0.0 | 6.25 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 3.09 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.11 Other | | 0.06436 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760299 -329.893 -329.893 -355.26223 7.2053081 -37.630097 -1035.3619 -329.893 0 1760300 -329.89344 -329.89344 281.13684 440.91461 412.10742 -9.611518 -329.89344 0 1760400 -329.90043 -329.90043 6.37992 8.1079987 8.9211538 2.1106077 -329.90043 0 1760500 -329.90047 -329.90047 -2.1821044 -4.2134277 -3.2699326 0.93704715 -329.90047 0 1760600 -329.90047 -329.90047 -3.7214245 -6.3840974 -4.5247263 -0.25544983 -329.90047 0 1760700 -329.90048 -329.90048 0.91818303 -1.2706066 0.37619168 3.648964 -329.90048 0 1760800 -329.90048 -329.90048 0.023632372 -0.04732355 0.020428332 0.097792334 -329.90048 0 1760900 -329.90048 -329.90048 -0.044100796 0.044578684 -0.097310411 -0.079570662 -329.90048 0 1761000 -329.90048 -329.90048 0.0074815173 0.010894594 0.007194759 0.004355199 -329.90048 0 1761079 -329.90048 -329.90048 0.00030050781 0.0031792116 0.00056351829 -0.0028412065 -329.90048 0 Loop time of 0.727851 on 1 procs for 780 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892995599 -329.900478505 -329.900478505 Force two-norm initial, final = 1.32863 5.34747e-06 Force max component initial, final = 1.28524 3.94452e-06 Final line search alpha, max atom move = 1 3.94452e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59337 | 0.59337 | 0.59337 | 0.0 | 81.52 Neigh | 0.040336 | 0.040336 | 0.040336 | 0.0 | 5.54 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 3.16 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.12 Other | | 0.07015 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761079 -329.98097 -329.98097 -396.09773 -21.680652 -36.123366 -1130.4892 -329.98097 0 1761100 -329.9893 -329.9893 -64.794046 -117.75636 -48.432918 -28.19286 -329.9893 0 1761200 -329.99019 -329.99019 -1.0057798 -2.3020154 0.30496106 -1.020285 -329.99019 0 1761300 -329.99021 -329.99021 -0.37787915 -0.41603324 -0.46794491 -0.24965929 -329.99021 0 1761400 -329.99021 -329.99021 0.39863142 0.55445674 0.66283688 -0.021399352 -329.99021 0 1761500 -329.99021 -329.99021 -0.1270599 -0.073129576 -0.2104662 -0.097583925 -329.99021 0 1761600 -329.99021 -329.99021 -0.12697902 -0.043382248 -0.30300321 -0.034551595 -329.99021 0 1761700 -329.99021 -329.99021 -0.060092972 -0.070670426 0.024357547 -0.13396604 -329.99021 0 1761800 -329.99021 -329.99021 -0.0464853 -0.063335391 -0.03011192 -0.046008591 -329.99021 0 1761900 -329.99021 -329.99021 0.0025932244 0.0024753828 0.0018412097 0.0034630807 -329.99021 0 1761911 -329.99021 -329.99021 -0.022826086 -0.01813756 -0.018009632 -0.032331066 -329.99021 0 Loop time of 0.76861 on 1 procs for 832 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 = -329.98097008 -329.990213592 -329.990213592 Force two-norm initial, final = 1.45202 5.12474e-05 Force max component initial, final = 1.40285 4.0127e-05 Final line search alpha, max atom move = 1 4.0127e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62982 | 0.62982 | 0.62982 | 0.0 | 81.94 Neigh | 0.037643 | 0.037643 | 0.037643 | 0.0 | 4.90 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 3.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.12 Other | | 0.07583 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761911 -330.07814 -330.07814 -419.00165 -46.775541 -27.406619 -1182.8228 -330.07814 0 1762000 -330.08867 -330.08867 10.131834 14.556743 -7.2538955 23.092655 -330.08867 0 1762100 -330.08877 -330.08877 3.2994092 7.2931043 5.4957004 -2.8905771 -330.08877 0 1762200 -330.08877 -330.08877 1.1851871 1.7390191 -0.24123769 2.0577799 -330.08877 0 1762300 -330.08878 -330.08878 1.1541978 1.902472 1.3242493 0.23587224 -330.08878 0 1762400 -330.08878 -330.08878 0.083187572 0.02865119 0.071945266 0.14896626 -330.08878 0 1762500 -330.08878 -330.08878 0.0040850395 0.0048773635 0.0023143339 0.005063421 -330.08878 0 1762511 -330.08878 -330.08878 -0.0003190769 -0.00043318558 -0.00020408743 -0.0003199577 -330.08878 0 Loop time of 0.579636 on 1 procs for 600 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 = -330.078142217 -330.088775692 -330.088775692 Force two-norm initial, final = 1.52199 8.9423e-07 Force max component initial, final = 1.46725 5.37046e-07 Final line search alpha, max atom move = 1 5.37046e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44965 | 0.44965 | 0.44965 | 0.0 | 77.57 Neigh | 0.054809 | 0.054809 | 0.054809 | 0.0 | 9.46 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 3.37 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.05485 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762511 -330.18056 -330.18056 -419.89667 -69.285226 -6.6136906 -1183.7911 -330.18056 0 1762600 -330.19184 -330.19184 -9.2047332 -10.653116 -5.5895673 -11.371517 -330.19184 0 1762700 -330.19189 -330.19189 6.3242853 15.439241 1.626092 1.9075231 -330.19189 0 1762800 -330.1919 -330.1919 0.2628145 0.0099009848 0.19602177 0.58252073 -330.1919 0 1762900 -330.1919 -330.1919 0.10408738 0.020031509 0.2118813 0.080349332 -330.1919 0 1763000 -330.1919 -330.1919 0.10563032 0.089666059 -0.0023628509 0.22958774 -330.1919 0 1763100 -330.1919 -330.1919 0.057560588 0.011068926 0.031734353 0.12987849 -330.1919 0 1763200 -330.1919 -330.1919 0.044150858 0.029022431 0.0098804513 0.093549692 -330.1919 0 1763300 -330.1919 -330.1919 0.0060929947 0.0062518495 0.0061402766 0.0058868579 -330.1919 0 1763400 -330.1919 -330.1919 0.0006291403 0.00076355761 0.00046425259 0.00065961068 -330.1919 0 1763451 -330.1919 -330.1919 -2.5497425e-05 -3.6708038e-05 -1.1180404e-05 -2.8603834e-05 -330.1919 0 Loop time of 0.883521 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180562844 -330.191895595 -330.191895595 Force two-norm initial, final = 1.52682 5.96817e-08 Force max component initial, final = 1.46791 4.54922e-08 Final line search alpha, max atom move = 1 4.54922e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72071 | 0.72071 | 0.72071 | 0.0 | 81.57 Neigh | 0.044931 | 0.044931 | 0.044931 | 0.0 | 5.09 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 3.24 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.13 Other | | 0.0879 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763451 -330.28213 -330.28213 -399.94377 -96.213585 26.36939 -1129.9871 -330.28213 0 1763500 -330.29299 -330.29299 23.055017 90.01184 38.030102 -58.87689 -330.29299 0 1763600 -330.29328 -330.29328 -0.37067074 -0.83143448 0.16192109 -0.44249883 -330.29328 0 1763700 -330.29328 -330.29328 -0.59762504 0.68281124 -0.98655754 -1.4891288 -330.29328 0 1763800 -330.29329 -330.29329 -0.11839124 -0.12426252 -0.10453197 -0.12637922 -330.29329 0 1763900 -330.29329 -330.29329 -0.0074943208 0.0033071243 -0.0038231424 -0.021966944 -330.29329 0 1764000 -330.29329 -330.29329 -0.0093750815 -0.0051407693 -0.012202419 -0.010782057 -330.29329 0 1764100 -330.29329 -330.29329 -0.00011822146 0.00017154544 -0.0003613928 -0.000164817 -330.29329 0 1764200 -330.29329 -330.29329 -6.754794e-05 -8.1989882e-05 -7.3513288e-05 -4.7140651e-05 -330.29329 0 1764300 -330.29329 -330.29329 1.2930424e-09 -1.3510453e-08 -1.1101863e-08 2.8491443e-08 -330.29329 0 1764335 -330.29329 -330.29329 -6.5058584e-09 -6.3799823e-09 -8.7659109e-09 -4.371682e-09 -330.29329 0 Loop time of 0.847868 on 1 procs for 884 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 = -330.282133726 -330.293285439 -330.293285439 Force two-norm initial, final = 1.46277 2.09012e-11 Force max component initial, final = 1.4007 1.08617e-11 Final line search alpha, max atom move = 1 1.08617e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6894 | 0.6894 | 0.6894 | 0.0 | 81.31 Neigh | 0.044127 | 0.044127 | 0.044127 | 0.0 | 5.20 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 3.23 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.13 Other | | 0.08564 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764335 -330.37523 -330.37523 -358.6171 -132.33378 65.712209 -1009.2297 -330.37523 0 1764400 -330.38486 -330.38486 -3.6335661 -2.221743 -6.0200974 -2.6588581 -330.38486 0 1764500 -330.38499 -330.38499 -3.1039311 -3.2974189 -0.60847794 -5.4058963 -330.38499 0 1764600 -330.38499 -330.38499 0.016966391 -0.12102134 -0.071314102 0.24323462 -330.38499 0 1764700 -330.38499 -330.38499 0.21593269 -0.43012469 0.82592145 0.25200133 -330.38499 0 1764800 -330.38499 -330.38499 0.024007031 0.015645433 0.060106749 -0.0037310879 -330.38499 0 1764885 -330.38499 -330.38499 0.0024856337 0.0016617958 0.0027311375 0.0030639678 -330.38499 0 Loop time of 0.501821 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375227549 -330.38499096 -330.38499096 Force two-norm initial, final = 1.31654 5.96656e-06 Force max component initial, final = 1.25061 3.79796e-06 Final line search alpha, max atom move = 1 3.79796e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41091 | 0.41091 | 0.41091 | 0.0 | 81.88 Neigh | 0.024235 | 0.024235 | 0.024235 | 0.0 | 4.83 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.21 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.04985 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764885 -330.45148 -330.45148 -287.17697 -169.08583 105.59286 -798.03795 -330.45148 0 1764900 -330.45744 -330.45744 -14.599143 3.8407295 -3.227536 -44.410623 -330.45744 0 1765000 -330.45839 -330.45839 5.8632645 6.1238866 4.8316862 6.6342208 -330.45839 0 1765100 -330.4584 -330.4584 -0.70004186 -0.75381277 -0.46077467 -0.88553813 -330.4584 0 1765200 -330.4584 -330.4584 0.087132114 0.22801588 -0.075050173 0.10843064 -330.4584 0 1765300 -330.4584 -330.4584 -0.38932658 0.26662518 -0.59427613 -0.84032878 -330.4584 0 1765400 -330.4584 -330.4584 -0.21834027 0.0027872299 -0.45004792 -0.20776012 -330.4584 0 1765500 -330.4584 -330.4584 -0.076305353 -0.040801178 -0.042078187 -0.14603669 -330.4584 0 1765600 -330.4584 -330.4584 0.0042791593 0.038028096 0.032496154 -0.057686772 -330.4584 0 1765700 -330.4584 -330.4584 -0.023233486 -0.0074289251 -0.034257137 -0.028014397 -330.4584 0 1765800 -330.4584 -330.4584 -0.038123204 -0.087368003 0.036484356 -0.063485965 -330.4584 0 1765859 -330.4584 -330.4584 0.023309969 0.033900505 0.017279252 0.018750152 -330.4584 0 Loop time of 0.923025 on 1 procs for 974 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 = -330.451477948 -330.458401712 -330.458401712 Force two-norm initial, final = 1.06167 5.60684e-05 Force max component initial, final = 0.988625 4.19839e-05 Final line search alpha, max atom move = 1 4.19839e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75857 | 0.75857 | 0.75857 | 0.0 | 82.18 Neigh | 0.038014 | 0.038014 | 0.038014 | 0.0 | 4.12 Comm | 0.039395 | 0.039395 | 0.039395 | 0.0 | 4.27 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.03 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.12 Other | | 0.0857 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765859 -330.50364 -330.50364 -168.68449 -177.31977 148.29311 -477.02679 -330.50364 0 1765900 -330.50646 -330.50646 -12.475245 -5.5091373 -24.231175 -7.6854221 -330.50646 0 1766000 -330.50663 -330.50663 -3.1273661 -6.5556421 -4.8913276 2.0648714 -330.50663 0 1766100 -330.50663 -330.50663 0.45109676 0.24336211 0.42239904 0.68752914 -330.50663 0 1766200 -330.50663 -330.50663 -0.14915625 -0.17285344 -0.53693011 0.26231481 -330.50663 0 1766300 -330.50663 -330.50663 -0.010935772 0.0069826657 -0.0042307705 -0.03555921 -330.50663 0 1766400 -330.50663 -330.50663 -0.005844052 0.00032728423 -0.0063549583 -0.011504482 -330.50663 0 1766500 -330.50663 -330.50663 -0.00011540907 -5.6885553e-05 -0.00029237728 3.0356135e-06 -330.50663 0 1766600 -330.50663 -330.50663 4.4963997e-05 9.5347312e-05 9.8595561e-05 -5.9050882e-05 -330.50663 0 1766629 -330.50663 -330.50663 2.6021686e-09 -2.3950141e-08 -2.8428865e-08 6.0185513e-08 -330.50663 0 Loop time of 0.62659 on 1 procs for 770 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 = -330.503641872 -330.506631922 -330.506631922 Force two-norm initial, final = 0.682305 3.6268e-10 Force max component initial, final = 0.590805 7.76792e-11 Final line search alpha, max atom move = 1 7.76792e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5167 | 0.5167 | 0.5167 | 0.0 | 82.46 Neigh | 0.027954 | 0.027954 | 0.027954 | 0.0 | 4.46 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 3.17 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.11 Other | | 0.06119 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766629 -330.52828 -330.52828 -53.263472 -176.61496 181.6654 -164.84085 -330.52828 0 1766700 -330.52874 -330.52874 2.8921848 9.3411018 -0.50294291 -0.16160453 -330.52874 0 1766800 -330.52875 -330.52875 0.15958476 0.11735127 0.14436736 0.21703564 -330.52875 0 1766900 -330.52875 -330.52875 0.23823617 0.098653296 0.37733231 0.23872291 -330.52875 0 1767000 -330.52875 -330.52875 0.015854905 0.001859145 0.19383951 -0.14813394 -330.52875 0 1767100 -330.52875 -330.52875 0.0027278617 0.0042615363 0.00083314982 0.0030888991 -330.52875 0 1767200 -330.52875 -330.52875 5.1895309e-05 9.0577148e-05 5.0355686e-05 1.4753094e-05 -330.52875 0 1767300 -330.52875 -330.52875 2.8330137e-06 1.1934326e-05 -1.1531812e-05 8.0965267e-06 -330.52875 0 1767400 -330.52875 -330.52875 -2.8056532e-10 6.4614966e-08 -4.7625865e-08 -1.7830797e-08 -330.52875 0 1767447 -330.52875 -330.52875 3.3608972e-09 1.2540655e-09 2.9097371e-09 5.9188889e-09 -330.52875 0 Loop time of 0.673769 on 1 procs for 818 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 = -330.528284644 -330.528752471 -330.528752471 Force two-norm initial, final = 0.380808 1.01208e-11 Force max component initial, final = 0.22496 7.33012e-12 Final line search alpha, max atom move = 1 7.33012e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56407 | 0.56407 | 0.56407 | 0.0 | 83.72 Neigh | 0.020507 | 0.020507 | 0.020507 | 0.0 | 3.04 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 3.08 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.06745 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1767447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767447 -330.528 -330.528 17.586798 -198.12411 210.59528 40.289224 -330.528 0 1767500 -330.52812 -330.52812 -1.7726341 -1.1014202 -2.3914687 -1.8250134 -330.52812 0 1767600 -330.52813 -330.52813 -2.7731858 -2.9454088 -2.8659345 -2.5082142 -330.52813 0 1767700 -330.52813 -330.52813 -0.1466634 -0.17309335 0.18165866 -0.4485555 -330.52813 0 1767800 -330.52813 -330.52813 -0.01305335 -0.1306394 -0.042964177 0.13444353 -330.52813 0 1767900 -330.52813 -330.52813 1.3479059e-05 0.002595909 1.4581913e-05 -0.0025700537 -330.52813 0 1767923 -330.52813 -330.52813 0.00034693873 0.0060282674 -0.00027452274 -0.0047129284 -330.52813 0 Loop time of 0.401612 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528001519 -330.528126221 -330.528126221 Force two-norm initial, final = 0.362474 9.6522e-06 Force max component initial, final = 0.260772 7.46687e-06 Final line search alpha, max atom move = 1 7.46687e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34359 | 0.34359 | 0.34359 | 0.0 | 85.55 Neigh | 0.0050395 | 0.0050395 | 0.0050395 | 0.0 | 1.25 Comm | 0.012018 | 0.012018 | 0.012018 | 0.0 | 2.99 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.04036 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767923 -330.50805 -330.50805 92.323198 -211.64133 241.64663 246.96429 -330.50805 0 1768000 -330.50876 -330.50876 0.061893764 -0.71565009 1.3294007 -0.42806932 -330.50876 0 1768100 -330.50876 -330.50876 0.16532743 0.11381304 0.1611615 0.22100774 -330.50876 0 1768200 -330.50876 -330.50876 -0.076748512 -0.019947338 -0.041703411 -0.16859479 -330.50876 0 1768300 -330.50876 -330.50876 -0.0017506846 0.050168794 -0.034116587 -0.021304261 -330.50876 0 1768400 -330.50876 -330.50876 0.00046901746 -0.0019671359 0.0030739985 0.00030018981 -330.50876 0 1768500 -330.50876 -330.50876 5.8505447e-05 -2.574921e-06 0.0001489996 2.9091658e-05 -330.50876 0 1768600 -330.50876 -330.50876 -9.7741562e-08 2.2986416e-07 -5.2421622e-07 1.1273719e-09 -330.50876 0 1768644 -330.50876 -330.50876 -6.5450498e-08 -5.4604739e-07 6.1025932e-07 -2.6056343e-07 -330.50876 0 Loop time of 0.593183 on 1 procs for 721 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 = -330.508050265 -330.508759889 -330.508759889 Force two-norm initial, final = 0.510992 1.1634e-09 Force max component initial, final = 0.30581 7.55523e-10 Final line search alpha, max atom move = 1 7.55523e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50422 | 0.50422 | 0.50422 | 0.0 | 85.00 Neigh | 0.011718 | 0.011718 | 0.011718 | 0.0 | 1.98 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 3.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.05832 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1768644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768644 -330.52907 -330.52907 -77.564725 -15.07651 -2.2122408 -215.40542 -330.52907 0 1768700 -330.52961 -330.52961 1.9098795 6.1604305 -0.97167494 0.5408829 -330.52961 0 1768800 -330.52963 -330.52963 5.4488674 0.6602187 3.2770205 12.409363 -330.52963 0 1768900 -330.52963 -330.52963 3.0224771 -0.35002913 3.2704038 6.1470566 -330.52963 0 1769000 -330.52964 -330.52964 -1.4328647 -1.342131 -1.4578005 -1.4986625 -330.52964 0 1769100 -330.52964 -330.52964 -0.040391182 -0.019494504 -0.036606031 -0.065073011 -330.52964 0 1769200 -330.52964 -330.52964 -0.011631665 0.021357647 -0.037605409 -0.018647231 -330.52964 0 1769300 -330.52964 -330.52964 -0.0080523872 0.0029355407 0.0070153253 -0.034108028 -330.52964 0 1769400 -330.52964 -330.52964 0.0056361212 0.0030880786 0.0088325595 0.0049877254 -330.52964 0 1769500 -330.52964 -330.52964 2.0175132e-05 -2.2676917e-05 1.6642933e-05 6.6559378e-05 -330.52964 0 1769600 -330.52964 -330.52964 3.6477002e-07 2.1551408e-07 7.2980564e-07 1.4899034e-07 -330.52964 0 1769658 -330.52964 -330.52964 2.8539156e-09 1.7070371e-09 4.3232548e-09 2.531455e-09 -330.52964 0 Loop time of 0.871784 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529069645 -330.529637828 -330.529637828 Force two-norm initial, final = 0.280133 7.56332e-12 Force max component initial, final = 0.266749 5.353e-12 Final line search alpha, max atom move = 1 5.353e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71568 | 0.71568 | 0.71568 | 0.0 | 82.09 Neigh | 0.043118 | 0.043118 | 0.043118 | 0.0 | 4.95 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 3.19 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.12 Other | | 0.08391 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769658 -330.49953 -330.49953 97.279319 -226.00763 237.99044 279.85515 -330.49953 0 1769700 -330.50041 -330.50041 11.08073 2.1411453 15.309417 15.791627 -330.50041 0 1769800 -330.50043 -330.50043 -0.48293192 -0.14054523 -0.5848173 -0.72343324 -330.50043 0 1769900 -330.50043 -330.50043 1.1168888 1.6622801 1.2034284 0.48495799 -330.50043 0 1770000 -330.50043 -330.50043 -0.0048928691 0.014775935 -0.027867211 -0.0015873312 -330.50043 0 1770100 -330.50043 -330.50043 0.017637856 0.015718885 0.025686826 0.011507856 -330.50043 0 1770200 -330.50043 -330.50043 -0.00082449855 -0.00069068633 -0.00026996218 -0.0015128471 -330.50043 0 1770300 -330.50043 -330.50043 3.2889004e-06 1.8321123e-06 -1.7760341e-06 9.810623e-06 -330.50043 0 1770326 -330.50043 -330.50043 3.1914645e-06 -3.8163334e-06 8.861488e-06 4.5292391e-06 -330.50043 0 Loop time of 0.621125 on 1 procs for 668 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 = -330.499531139 -330.50042934 -330.50042934 Force two-norm initial, final = 0.545396 1.61666e-08 Force max component initial, final = 0.346537 1.09712e-08 Final line search alpha, max atom move = 1 1.09712e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52804 | 0.52804 | 0.52804 | 0.0 | 85.01 Neigh | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.21 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 2.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.05467 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1770326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770326 -330.46232 -330.46232 124.48894 -210.15736 228.94315 354.68103 -330.46232 0 1770400 -330.46357 -330.46357 -3.3492647 -4.4584523 -6.0490014 0.4596595 -330.46357 0 1770500 -330.46359 -330.46359 -0.14550086 -0.39412378 -0.44777511 0.40539631 -330.46359 0 1770600 -330.46359 -330.46359 -0.049505183 0.15991614 -0.14438883 -0.16404285 -330.46359 0 1770700 -330.46359 -330.46359 0.0084454833 0.030744415 -0.039799687 0.034391722 -330.46359 0 1770780 -330.46359 -330.46359 0.02409288 0.043558231 0.063080074 -0.034359665 -330.46359 0 Loop time of 0.398464 on 1 procs for 454 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 = -330.462318116 -330.463587077 -330.463587077 Force two-norm initial, final = 0.60003 0.000130032 Force max component initial, final = 0.43922 7.81081e-05 Final line search alpha, max atom move = 1 7.81081e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32635 | 0.32635 | 0.32635 | 0.0 | 81.90 Neigh | 0.021958 | 0.021958 | 0.021958 | 0.0 | 5.51 Comm | 0.012497 | 0.012497 | 0.012497 | 0.0 | 3.14 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.13 Other | | 0.03706 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 1770780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770780 -330.42341 -330.42341 126.15291 -176.51636 198.3614 356.61369 -330.42341 0 1770800 -330.42455 -330.42455 13.907393 16.119482 10.84079 14.761908 -330.42455 0 1770900 -330.42465 -330.42465 -0.65586058 -0.42027026 -0.28347854 -1.2638329 -330.42465 0 1771000 -330.42465 -330.42465 -0.41142532 -0.41052993 -0.036624656 -0.78712136 -330.42465 0 1771100 -330.42465 -330.42465 -0.00233636 -0.21481196 0.13379764 0.07400524 -330.42465 0 1771200 -330.42465 -330.42465 0.0061408534 0.0092714154 -9.5269042e-05 0.0092464138 -330.42465 0 1771300 -330.42465 -330.42465 0.0045652375 -0.00037768115 0.0056424422 0.0084309514 -330.42465 0 1771400 -330.42465 -330.42465 0.0039504931 0.0063640473 -0.0045557378 0.01004317 -330.42465 0 1771470 -330.42465 -330.42465 0.0031720122 0.0034958782 0.0033233852 0.0026967733 -330.42465 0 Loop time of 0.588195 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423414127 -330.424653361 -330.424653361 Force two-norm initial, final = 0.567823 8.77181e-06 Force max component initial, final = 0.441646 4.33087e-06 Final line search alpha, max atom move = 1 4.33087e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48831 | 0.48831 | 0.48831 | 0.0 | 83.02 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 4.08 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 3.09 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.05688 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771470 -330.38747 -330.38747 117.86813 -115.95954 158.05208 311.51184 -330.38747 0 1771500 -330.38837 -330.38837 14.555347 22.314983 35.851242 -14.500183 -330.38837 0 1771600 -330.38841 -330.38841 0.016210822 -0.0609235 0.28598828 -0.17643231 -330.38841 0 1771700 -330.38841 -330.38841 -0.0068144742 0.00015733587 -0.067773936 0.047173178 -330.38841 0 1771800 -330.38841 -330.38841 0.10182503 0.12882319 0.21125461 -0.034602716 -330.38841 0 1771900 -330.38841 -330.38841 0.057140831 0.073516464 0.022083319 0.07582271 -330.38841 0 1772000 -330.38841 -330.38841 -0.0020261185 -0.011277418 0.0026873386 0.0025117237 -330.38841 0 1772100 -330.38841 -330.38841 0.0035027216 0.002391061 -0.0053736111 0.013490715 -330.38841 0 1772200 -330.38841 -330.38841 0.0034099958 0.0031731196 0.0030331529 0.004023715 -330.38841 0 1772300 -330.38841 -330.38841 6.5616097e-05 9.1316229e-05 4.5646651e-05 5.9885409e-05 -330.38841 0 1772400 -330.38841 -330.38841 -8.3857675e-09 -7.9223991e-09 3.8269115e-09 -2.1061815e-08 -330.38841 0 1772408 -330.38841 -330.38841 8.2496044e-09 -2.388121e-09 -1.890891e-09 2.9027825e-08 -330.38841 0 Loop time of 0.800597 on 1 procs for 938 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 = -330.387466624 -330.388410464 -330.388410464 Force two-norm initial, final = 0.471987 5.46041e-11 Force max component initial, final = 0.385822 3.59492e-11 Final line search alpha, max atom move = 1 3.59492e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67377 | 0.67377 | 0.67377 | 0.0 | 84.16 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 2.91 Comm | 0.024421 | 0.024421 | 0.024421 | 0.0 | 3.05 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.12 Other | | 0.07797 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772408 -330.3583 -330.3583 106.20813 -36.549479 114.73762 240.43625 -330.3583 0 1772500 -330.35888 -330.35888 0.43042121 0.75571661 0.57279759 -0.037250558 -330.35888 0 1772600 -330.35888 -330.35888 0.22840053 -0.26408448 0.41334735 0.53593871 -330.35888 0 1772700 -330.35888 -330.35888 0.068275568 0.10047349 0.039581779 0.06477144 -330.35888 0 1772800 -330.35888 -330.35888 0.24238194 0.42653359 0.096772863 0.20383935 -330.35888 0 1772900 -330.35888 -330.35888 0.018654518 0.061968373 0.034629752 -0.040634571 -330.35888 0 1772988 -330.35888 -330.35888 0.020907773 0.0015693932 0.04581968 0.015334247 -330.35888 0 Loop time of 0.503322 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358302197 -330.358878176 -330.358878176 Force two-norm initial, final = 0.346839 9.08036e-05 Force max component initial, final = 0.297818 5.6758e-05 Final line search alpha, max atom move = 1 5.6758e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41936 | 0.41936 | 0.41936 | 0.0 | 83.32 Neigh | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.78 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.08 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.13 Other | | 0.04865 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772988 -330.33879 -330.33879 75.508876 16.829805 66.587241 143.10958 -330.33879 0 1773000 -330.339 -330.339 -10.942317 -4.4280588 -17.623556 -10.775338 -330.339 0 1773100 -330.33902 -330.33902 -0.14219409 1.4847099 -0.90644086 -1.0048513 -330.33902 0 1773200 -330.33902 -330.33902 -0.031359719 -0.065708494 -0.0089304384 -0.019440223 -330.33902 0 1773300 -330.33902 -330.33902 -0.25163003 -0.51911747 0.17149293 -0.40726556 -330.33902 0 1773400 -330.33902 -330.33902 0.0027351675 0.019779522 -0.0023069636 -0.0092670555 -330.33902 0 1773401 -330.33902 -330.33902 -0.0071227352 -0.0045739662 -0.010057936 -0.0067363032 -330.33902 0 Loop time of 0.359166 on 1 procs for 413 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338788832 -330.339019812 -330.339019812 Force two-norm initial, final = 0.206205 1.63309e-05 Force max component initial, final = 0.177278 1.24602e-05 Final line search alpha, max atom move = 1 1.24602e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3019 | 0.3019 | 0.3019 | 0.0 | 84.06 Neigh | 0.010629 | 0.010629 | 0.010629 | 0.0 | 2.96 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 3.04 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03515 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1773401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773401 -330.33031 -330.33031 14.967369 9.3538077 12.52816 23.020139 -330.33031 0 1773500 -330.33034 -330.33034 -0.83138196 -2.0702704 0.03186622 -0.45574166 -330.33034 0 1773600 -330.33034 -330.33034 0.28492974 0.15852608 -0.084498184 0.78076131 -330.33034 0 1773700 -330.33034 -330.33034 0.010091589 0.0035895229 0.016657907 0.010027337 -330.33034 0 1773800 -330.33034 -330.33034 0.00012821036 0.00026456883 8.6767997e-05 3.3294247e-05 -330.33034 0 1773900 -330.33034 -330.33034 -5.3687546e-05 -5.1674458e-05 -4.919089e-05 -6.019729e-05 -330.33034 0 1773907 -330.33034 -330.33034 1.6302838e-07 6.4639603e-06 -9.1507333e-06 3.1758582e-06 -330.33034 0 Loop time of 0.402672 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330312917 -330.330339977 -330.330339977 Force two-norm initial, final = 0.0408917 1.49193e-08 Force max component initial, final = 0.0285181 1.13364e-08 Final line search alpha, max atom move = 1 1.13364e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 85.83 Neigh | 0.0052609 | 0.0052609 | 0.0052609 | 0.0 | 1.31 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 2.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03933 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1773907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773907 -330.33314 -330.33314 -58.754994 -27.935524 -43.40006 -104.9294 -330.33314 0 1774000 -330.33322 -330.33322 -2.7194002 -6.026076 -4.0233185 1.8911941 -330.33322 0 1774100 -330.33322 -330.33322 0.18132643 0.39169451 0.46323688 -0.31095211 -330.33322 0 1774200 -330.33322 -330.33322 0.034994327 0.042832434 0.293023 -0.23087246 -330.33322 0 1774300 -330.33322 -330.33322 0.23404469 0.20365938 0.10742563 0.39104904 -330.33322 0 1774400 -330.33322 -330.33322 -0.040629615 -0.044316059 -0.068698786 -0.0088739987 -330.33322 0 1774500 -330.33322 -330.33322 0.0049028079 0.00030462511 0.020430293 -0.0060264941 -330.33322 0 1774600 -330.33322 -330.33322 0.0007099301 0.011107574 0.028563237 -0.037541021 -330.33322 0 1774700 -330.33322 -330.33322 -0.00080993464 -0.0010551942 -0.00061422426 -0.00076038541 -330.33322 0 1774800 -330.33322 -330.33322 -1.694924e-07 4.2441615e-06 -9.5707866e-06 4.8181479e-06 -330.33322 0 1774900 -330.33322 -330.33322 4.5078969e-07 5.1948226e-07 4.5754672e-07 3.7534009e-07 -330.33322 0 1775000 -330.33322 -330.33322 -3.0678477e-08 -3.1470071e-08 -1.900923e-08 -4.1556129e-08 -330.33322 0 1775017 -330.33322 -330.33322 5.8477426e-08 1.0896616e-07 -2.6316137e-09 6.909773e-08 -330.33322 0 Loop time of 1.03034 on 1 procs for 1110 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 = -330.333142403 -330.333220708 -330.333220708 Force two-norm initial, final = 0.148233 1.62742e-10 Force max component initial, final = 0.129992 1.34987e-10 Final line search alpha, max atom move = 1 1.34987e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89685 | 0.89685 | 0.89685 | 0.0 | 87.04 Neigh | 0.0096128 | 0.0096128 | 0.0096128 | 0.0 | 0.93 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.55 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.11 Other | | 0.09625 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1775017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775017 -330.34698 -330.34698 -115.35167 -32.210043 -94.628157 -219.21682 -330.34698 0 1775100 -330.34735 -330.34735 -8.6876113 0.61981878 -12.95483 -13.727822 -330.34735 0 1775200 -330.34735 -330.34735 -0.18587826 1.3083511 -1.0699003 -0.7960855 -330.34735 0 1775300 -330.34735 -330.34735 -0.0564414 0.22933265 -0.039655776 -0.35900107 -330.34735 0 1775400 -330.34735 -330.34735 0.0070633551 -0.024951713 -0.065705783 0.11184756 -330.34735 0 1775500 -330.34735 -330.34735 0.00056735519 0.00077388404 0.00074423589 0.00018394563 -330.34735 0 1775519 -330.34735 -330.34735 -0.00022872974 -0.0011234539 0.00037537306 6.1891585e-05 -330.34735 0 Loop time of 0.406117 on 1 procs for 502 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 = -330.34698227 -330.347352627 -330.347352627 Force two-norm initial, final = 0.306646 1.56338e-06 Force max component initial, final = 0.271562 1.39158e-06 Final line search alpha, max atom move = 1 1.39158e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33711 | 0.33711 | 0.33711 | 0.0 | 83.01 Neigh | 0.01684 | 0.01684 | 0.01684 | 0.0 | 4.15 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 3.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.13 Other | | 0.0388 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775519 -330.37054 -330.37054 -143.76072 19.879921 -139.16621 -311.99588 -330.37054 0 1775600 -330.37132 -330.37132 6.3664416 -6.1598965 6.6745303 18.584691 -330.37132 0 1775700 -330.37133 -330.37133 -0.0090334494 0.064618864 0.049907253 -0.14162647 -330.37133 0 1775800 -330.37133 -330.37133 -0.45681854 -0.62106041 -0.75978994 0.010394733 -330.37133 0 1775900 -330.37133 -330.37133 -0.25098726 -0.0038034931 -0.070786527 -0.67837176 -330.37133 0 1776000 -330.37133 -330.37133 -0.014552562 -0.021464 -0.022479638 0.00028595138 -330.37133 0 1776100 -330.37133 -330.37133 -0.05202763 -0.077545707 -0.096960829 0.018423648 -330.37133 0 1776200 -330.37133 -330.37133 -0.050370969 -0.043085048 -0.10857345 0.0005455918 -330.37133 0 1776300 -330.37133 -330.37133 -0.046380785 -0.044248522 -0.065059034 -0.029834798 -330.37133 0 1776400 -330.37133 -330.37133 -2.2390561e-05 0.0015272952 0.00060924542 -0.0022037123 -330.37133 0 1776449 -330.37133 -330.37133 -0.00081015877 -0.0003641376 0.002967423 -0.0050337617 -330.37133 0 Loop time of 0.874771 on 1 procs for 930 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370538834 -330.371329008 -330.371329008 Force two-norm initial, final = 0.435974 1.40072e-05 Force max component initial, final = 0.386457 6.23544e-06 Final line search alpha, max atom move = 1 6.23544e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73826 | 0.73826 | 0.73826 | 0.0 | 84.39 Neigh | 0.0154 | 0.0154 | 0.0154 | 0.0 | 1.76 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.53 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.09791 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1776449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776449 -330.40124 -330.40124 -157.9753 91.587092 -178.99215 -386.52084 -330.40124 0 1776500 -330.40243 -330.40243 -2.1580712 -1.5502339 -1.7103872 -3.2135923 -330.40243 0 1776600 -330.40249 -330.40249 0.1762892 2.294241 -1.4347932 -0.33058019 -330.40249 0 1776700 -330.40249 -330.40249 -0.32601635 -0.80396364 0.14588546 -0.31997086 -330.40249 0 1776800 -330.40249 -330.40249 -0.61880631 -0.6150026 -0.62203351 -0.61938284 -330.40249 0 1776900 -330.40249 -330.40249 0.060952206 0.19848458 0.059390221 -0.075018182 -330.40249 0 1777000 -330.40249 -330.40249 0.099146129 0.15176311 0.090437722 0.055237559 -330.40249 0 1777100 -330.40249 -330.40249 -0.03396266 -0.099702828 0.050770798 -0.052955951 -330.40249 0 1777200 -330.40249 -330.40249 0.00063191748 -0.0047684175 0.0014046663 0.0052595036 -330.40249 0 1777244 -330.40249 -330.40249 1.4551018e-05 1.8385366e-05 -5.7761594e-06 3.1043847e-05 -330.40249 0 Loop time of 0.630699 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40124213 -330.402492283 -330.402492283 Force two-norm initial, final = 0.554079 1.2057e-07 Force max component initial, final = 0.478708 3.84522e-08 Final line search alpha, max atom move = 1 3.84522e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52938 | 0.52938 | 0.52938 | 0.0 | 83.93 Neigh | 0.022109 | 0.022109 | 0.022109 | 0.0 | 3.51 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.12 Other | | 0.05918 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777244 -330.43573 -330.43573 -169.16276 142.78779 -215.3257 -434.95038 -330.43573 0 1777300 -330.4373 -330.4373 12.416572 2.288309 18.902716 16.05869 -330.4373 0 1777400 -330.43735 -330.43735 -2.4138548 -2.7694286 0.94086489 -5.4130007 -330.43735 0 1777500 -330.43735 -330.43735 0.37133401 0.14429188 0.25402988 0.71568028 -330.43735 0 1777600 -330.43735 -330.43735 -1.0474125 -0.6581021 -1.4490314 -1.0351039 -330.43735 0 1777700 -330.43735 -330.43735 -0.033763218 -0.059302541 -0.05503307 0.013045957 -330.43735 0 1777800 -330.43735 -330.43735 0.00010881392 0.0012719313 -0.00013902138 -0.00080646812 -330.43735 0 1777900 -330.43735 -330.43735 4.4575591e-06 -1.868375e-05 2.3361017e-06 2.9720325e-05 -330.43735 0 1778000 -330.43735 -330.43735 8.1063203e-08 1.0676599e-07 7.0231645e-08 6.6191971e-08 -330.43735 0 1778062 -330.43735 -330.43735 -1.4829452e-09 -2.2328598e-09 -9.2639962e-10 -1.2895763e-09 -330.43735 0 Loop time of 0.809514 on 1 procs for 818 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 = -330.435727271 -330.437353968 -330.437353968 Force two-norm initial, final = 0.641747 1.01202e-11 Force max component initial, final = 0.538616 2.76394e-12 Final line search alpha, max atom move = 1 2.76394e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64186 | 0.64186 | 0.64186 | 0.0 | 79.29 Neigh | 0.038482 | 0.038482 | 0.038482 | 0.0 | 4.75 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 2.71 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.11 Other | | 0.1062 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1778062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778062 -330.46983 -330.46983 -169.53293 174.33213 -245.01944 -437.91149 -330.46983 0 1778100 -330.47145 -330.47145 -0.61301599 1.9935107 -9.8951664 6.0626077 -330.47145 0 1778200 -330.47157 -330.47157 4.023118 10.215597 -1.6898352 3.5435918 -330.47157 0 1778300 -330.47157 -330.47157 -0.47050665 -0.037094682 -1.019174 -0.35525127 -330.47157 0 1778400 -330.47157 -330.47157 0.0041547256 0.20575106 -0.084952895 -0.10833398 -330.47157 0 1778500 -330.47157 -330.47157 -0.068173559 -0.11390894 -0.053658441 -0.036953294 -330.47157 0 1778600 -330.47157 -330.47157 -0.013052529 -0.071151921 0.0037075122 0.028286821 -330.47157 0 1778700 -330.47157 -330.47157 -0.047391381 -0.076397182 -0.046734135 -0.019042828 -330.47157 0 1778800 -330.47157 -330.47157 0.039076793 0.00151075 0.13118589 -0.015466259 -330.47157 0 1778900 -330.47157 -330.47157 5.8472391e-05 -0.0012156099 0.00047060423 0.0009204228 -330.47157 0 1778974 -330.47157 -330.47157 2.5215363e-05 -7.6992854e-05 0.00019763842 -4.4999482e-05 -330.47157 0 Loop time of 0.838573 on 1 procs for 912 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 = -330.46982635 -330.471569362 -330.471569362 Force two-norm initial, final = 0.67213 2.75445e-07 Force max component initial, final = 0.542208 2.44708e-07 Final line search alpha, max atom move = 1 2.44708e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70992 | 0.70992 | 0.70992 | 0.0 | 84.66 Neigh | 0.033814 | 0.033814 | 0.033814 | 0.0 | 4.03 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 2.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.11 Other | | 0.07071 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778974 -330.49805 -330.49805 -138.24966 201.25329 -258.19504 -357.80723 -330.49805 0 1779000 -330.49925 -330.49925 -54.544962 -41.981066 -49.792677 -71.861143 -330.49925 0 1779100 -330.49935 -330.49935 -1.4221696 1.7629088 -3.157121 -2.8722967 -330.49935 0 1779200 -330.49935 -330.49935 0.54593252 0.24018065 -0.015737219 1.4133541 -330.49935 0 1779300 -330.49935 -330.49935 0.24627519 0.03156321 0.21617904 0.49108333 -330.49935 0 1779400 -330.49935 -330.49935 0.27128637 0.093858794 0.37797996 0.34202036 -330.49935 0 1779500 -330.49935 -330.49935 0.22151303 0.014628984 0.61187349 0.038036628 -330.49935 0 1779600 -330.49935 -330.49935 0.034916904 0.083016682 -0.071957889 0.09369192 -330.49935 0 1779700 -330.49935 -330.49935 0.021322337 0.14801531 0.043209358 -0.12725765 -330.49935 0 1779800 -330.49935 -330.49935 -0.0062132071 -0.032071929 -0.00068046035 0.014112768 -330.49935 0 1779900 -330.49935 -330.49935 -0.00016139299 -0.0006964089 -0.00022368116 0.00043591109 -330.49935 0 1779911 -330.49935 -330.49935 0.00026549493 0.00010687304 0.00033021552 0.00035939621 -330.49935 0 Loop time of 0.873363 on 1 procs for 937 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.498053232 -330.499350656 -330.499350656 Force two-norm initial, final = 0.611069 6.31922e-07 Force max component initial, final = 0.442959 4.44996e-07 Final line search alpha, max atom move = 1 4.44996e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71801 | 0.71801 | 0.71801 | 0.0 | 82.21 Neigh | 0.062491 | 0.062491 | 0.062491 | 0.0 | 7.16 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 2.58 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.06924 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779911 -330.51314 -330.51314 -70.60695 223.88606 -253.42812 -182.27879 -330.51314 0 1780000 -330.5136 -330.5136 1.8948796 -4.1429524 12.245457 -2.4178663 -330.5136 0 1780100 -330.51361 -330.51361 -0.27195021 -0.0013236586 -0.69282469 -0.12170228 -330.51361 0 1780200 -330.51361 -330.51361 0.73139265 -0.13342297 1.146694 1.180907 -330.51361 0 1780300 -330.51361 -330.51361 -0.75154058 -0.14326521 -1.1504268 -0.96092968 -330.51361 0 1780400 -330.51361 -330.51361 -0.014308633 0.034950162 -0.0034160667 -0.074459995 -330.51361 0 1780500 -330.51361 -330.51361 0.0031703609 0.0073144572 0.011291488 -0.0090948628 -330.51361 0 1780600 -330.51361 -330.51361 0.0021525381 0.013015597 -0.012595156 0.0060371738 -330.51361 0 1780692 -330.51361 -330.51361 0.00024383777 -0.0021709726 -8.6274547e-05 0.0029887605 -330.51361 0 Loop time of 0.879191 on 1 procs for 781 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 = -330.513137938 -330.513610075 -330.513610075 Force two-norm initial, final = 0.479583 5.03333e-06 Force max component initial, final = 0.3137 3.69991e-06 Final line search alpha, max atom move = 1 3.69991e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70198 | 0.70198 | 0.70198 | 0.0 | 79.84 Neigh | 0.081717 | 0.081717 | 0.081717 | 0.0 | 9.29 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 2.29 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Other | | 0.07438 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780692 -330.50786 -330.50786 24.409852 240.20511 -231.40916 64.43361 -330.50786 0 1780700 -330.50801 -330.50801 -4.6585641 -9.7655744 -0.2343272 -3.9757908 -330.50801 0 1780800 -330.50805 -330.50805 0.56413441 -0.47989362 0.18999972 1.9822971 -330.50805 0 1780900 -330.50805 -330.50805 0.45432963 0.50660545 0.92321328 -0.066829848 -330.50805 0 1781000 -330.50805 -330.50805 0.15390507 0.30828946 0.015866621 0.13755914 -330.50805 0 1781100 -330.50805 -330.50805 0.013053328 -0.0055495491 0.046519813 -0.0018102807 -330.50805 0 1781200 -330.50805 -330.50805 0.0069597995 -0.0049541902 0.022883042 0.002950547 -330.50805 0 1781300 -330.50805 -330.50805 6.8422533e-06 3.4649385e-06 1.1887529e-05 5.1742921e-06 -330.50805 0 1781357 -330.50805 -330.50805 -3.7657234e-05 -5.508155e-05 -1.3479511e-05 -4.4410641e-05 -330.50805 0 Loop time of 0.537035 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.507857187 -330.508047195 -330.508047195 Force two-norm initial, final = 0.42161 8.93231e-08 Force max component initial, final = 0.297315 6.81574e-08 Final line search alpha, max atom move = 1 6.81574e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45932 | 0.45932 | 0.45932 | 0.0 | 85.53 Neigh | 0.008708 | 0.008708 | 0.008708 | 0.0 | 1.62 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 2.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.13 Other | | 0.05214 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781357 -330.47597 -330.47597 191.86309 297.90514 -202.56149 480.24561 -330.47597 0 1781400 -330.47794 -330.47794 48.998325 17.247642 58.524924 71.222409 -330.47794 0 1781500 -330.47806 -330.47806 1.5871308 2.0641071 6.9858384 -4.2885531 -330.47806 0 1781600 -330.47807 -330.47807 1.0309648 -0.27499723 0.9885722 2.3793195 -330.47807 0 1781700 -330.47807 -330.47807 1.7347132 3.7035051 0.81782662 0.6828078 -330.47807 0 1781800 -330.47807 -330.47807 0.13347487 0.32224635 0.1550902 -0.07691194 -330.47807 0 1781900 -330.47807 -330.47807 0.018381205 0.015153245 0.046942862 -0.006952493 -330.47807 0 1782000 -330.47807 -330.47807 0.00073866468 0.0035485273 0.00029937663 -0.0016319099 -330.47807 0 1782018 -330.47807 -330.47807 0.00054906842 0.0011841102 0.0013336349 -0.00087053985 -330.47807 0 Loop time of 0.907233 on 1 procs for 661 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 = -330.475965015 -330.47807022 -330.47807022 Force two-norm initial, final = 0.762109 3.7213e-06 Force max component initial, final = 0.594435 1.65158e-06 Final line search alpha, max atom move = 1 1.65158e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6771 | 0.6771 | 0.6771 | 0.0 | 74.63 Neigh | 0.045351 | 0.045351 | 0.045351 | 0.0 | 5.00 Comm | 0.057865 | 0.057865 | 0.057865 | 0.0 | 6.38 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.07 Other | | 0.1261 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1782018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782018 -330.41405 -330.41405 397.6391 348.88886 -164.85451 1008.8829 -330.41405 0 1782100 -330.42151 -330.42151 3.2768435 -0.63891804 3.0578273 7.4116213 -330.42151 0 1782200 -330.42155 -330.42155 -0.8930701 -0.33252998 0.019519013 -2.3661993 -330.42155 0 1782300 -330.42156 -330.42156 0.58360154 -1.2284001 0.24220705 2.7369977 -330.42156 0 1782400 -330.42156 -330.42156 0.78496454 1.1178948 0.85813623 0.37886262 -330.42156 0 1782500 -330.42156 -330.42156 -0.0027534105 -0.056134701 -0.05857808 0.10645255 -330.42156 0 1782600 -330.42156 -330.42156 -0.0024475444 0.01565765 -0.01034991 -0.012650373 -330.42156 0 1782700 -330.42156 -330.42156 -0.00037197494 -0.0019571598 0.00083797784 3.2571807e-06 -330.42156 0 1782800 -330.42156 -330.42156 1.1437297e-06 -2.7366718e-05 -2.1811148e-05 5.2609056e-05 -330.42156 0 1782900 -330.42156 -330.42156 -2.1573805e-08 -2.693094e-08 -3.5866979e-09 -3.4203777e-08 -330.42156 0 1782935 -330.42156 -330.42156 -2.3077247e-09 9.888888e-12 1.7614016e-09 -8.6944647e-09 -330.42156 0 Loop time of 0.801631 on 1 procs for 917 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414048434 -330.421555873 -330.421555873 Force two-norm initial, final = 1.38194 1.73492e-11 Force max component initial, final = 1.24895 1.07602e-11 Final line search alpha, max atom move = 1 1.07602e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67388 | 0.67388 | 0.67388 | 0.0 | 84.06 Neigh | 0.038345 | 0.038345 | 0.038345 | 0.0 | 4.78 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.06587 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782935 -330.33125 -330.33125 496.55538 296.76286 -117.56693 1310.4702 -330.33125 0 1783000 -330.3428 -330.3428 -66.204047 -45.017429 -55.258852 -98.33586 -330.3428 0 1783100 -330.34303 -330.34303 0.421825 0.96846987 -0.091341779 0.3883469 -330.34303 0 1783200 -330.34303 -330.34303 0.66962691 -0.25240272 0.66210219 1.5991813 -330.34303 0 1783300 -330.34303 -330.34303 2.1765834 0.35843451 2.7140717 3.4572438 -330.34303 0 1783400 -330.34303 -330.34303 -0.0082431461 -0.01734093 -0.021347719 0.01395921 -330.34303 0 1783500 -330.34303 -330.34303 -0.0038515936 -0.00359147 -0.0010950264 -0.0068682845 -330.34303 0 1783600 -330.34303 -330.34303 -0.00028291127 -0.00055509342 -9.5024629e-05 -0.00019861575 -330.34303 0 1783700 -330.34303 -330.34303 -2.8872876e-06 -1.060476e-05 2.4074536e-06 -4.6455671e-07 -330.34303 0 1783729 -330.34303 -330.34303 2.2808696e-09 5.2882041e-09 2.1806621e-09 -6.2625749e-10 -330.34303 0 Loop time of 0.922436 on 1 procs for 794 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 = -330.331246908 -330.343031714 -330.343031714 Force two-norm initial, final = 1.73098 5.17172e-11 Force max component initial, final = 1.62276 1.53238e-11 Final line search alpha, max atom move = 1 1.53238e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74863 | 0.74863 | 0.74863 | 0.0 | 81.16 Neigh | 0.031011 | 0.031011 | 0.031011 | 0.0 | 3.36 Comm | 0.020419 | 0.020419 | 0.020419 | 0.0 | 2.21 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.1214 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1783729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783729 -330.23635 -330.23635 529.53042 211.05177 -72.670122 1450.2096 -330.23635 0 1783800 -330.25006 -330.25006 17.834435 11.34133 23.291992 18.869982 -330.25006 0 1783900 -330.25027 -330.25027 -1.6872543 0.70528755 -1.500666 -4.2663845 -330.25027 0 1784000 -330.25027 -330.25027 -0.57333651 -0.77515919 0.01546367 -0.96031401 -330.25027 0 1784100 -330.25027 -330.25027 0.033110322 0.031980509 0.31069151 -0.24334105 -330.25027 0 1784178 -330.25027 -330.25027 0.043966319 0.040989288 0.01531935 0.07559032 -330.25027 0 Loop time of 0.780021 on 1 procs for 449 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 = -330.236351785 -330.250274632 -330.250274632 Force two-norm initial, final = 1.88625 0.0001095 Force max component initial, final = 1.7964 9.36026e-05 Final line search alpha, max atom move = 1 9.36026e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60805 | 0.60805 | 0.60805 | 0.0 | 77.95 Neigh | 0.097509 | 0.097509 | 0.097509 | 0.0 | 12.50 Comm | 0.040904 | 0.040904 | 0.040904 | 0.0 | 5.24 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.03303 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 99 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 : 1784178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784178 -330.13679 -330.13679 536.43752 139.25297 -30.566378 1500.626 -330.13679 0 1784200 -330.15036 -330.15036 -25.759056 -22.353899 -49.727948 -5.1953224 -330.15036 0 1784300 -330.15113 -330.15113 -4.3083693 0.035162712 -0.19688479 -12.763386 -330.15113 0 1784400 -330.15114 -330.15114 -2.9999494 -2.2402146 1.0284231 -7.7880567 -330.15114 0 1784500 -330.15114 -330.15114 -0.6871761 -1.2116156 -0.82453803 -0.025374674 -330.15114 0 1784600 -330.15114 -330.15114 0.39595284 0.8027607 -0.46824078 0.8533386 -330.15114 0 1784700 -330.15114 -330.15114 0.01458221 0.011712361 0.028452874 0.0035813963 -330.15114 0 1784750 -330.15114 -330.15114 0.00050059671 5.9526432e-05 0.00088198193 0.00056028177 -330.15114 0 Loop time of 0.624085 on 1 procs for 572 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136785986 -330.151143025 -330.151143025 Force two-norm initial, final = 1.93872 1.95123e-06 Force max component initial, final = 1.85952 1.0934e-06 Final line search alpha, max atom move = 1 1.0934e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49081 | 0.49081 | 0.49081 | 0.0 | 78.64 Neigh | 0.057909 | 0.057909 | 0.057909 | 0.0 | 9.28 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.94 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.11 Other | | 0.05623 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784750 -330.03893 -330.03893 530.7389 93.50494 5.5668805 1493.1449 -330.03893 0 1784800 -330.05249 -330.05249 -11.205649 -9.1935132 -4.5602654 -19.863169 -330.05249 0 1784900 -330.05267 -330.05267 -0.69352888 -2.6159216 1.4332572 -0.89792227 -330.05267 0 1785000 -330.05268 -330.05268 -0.74370958 -1.3802036 -0.3544107 -0.49651446 -330.05268 0 1785100 -330.05268 -330.05268 -0.61607982 -0.72209853 -0.031440904 -1.0947 -330.05268 0 1785200 -330.05268 -330.05268 -0.15800608 0.085398636 -0.29149903 -0.26791785 -330.05268 0 1785300 -330.05268 -330.05268 -0.050659944 0.0056578542 -0.078893601 -0.078744085 -330.05268 0 1785400 -330.05268 -330.05268 -0.17614158 -0.29927407 -0.17923091 -0.049919771 -330.05268 0 1785500 -330.05268 -330.05268 -0.030228146 -0.29114176 0.25698652 -0.056529204 -330.05268 0 1785584 -330.05268 -330.05268 0.0006206452 0.0073207343 -0.0026288388 -0.0028299599 -330.05268 0 Loop time of 0.898596 on 1 procs for 834 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 = -330.038928297 -330.052676681 -330.052676681 Force two-norm initial, final = 1.92352 1.34304e-05 Force max component initial, final = 1.85095 9.08069e-06 Final line search alpha, max atom move = 1 9.08069e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72373 | 0.72373 | 0.72373 | 0.0 | 80.54 Neigh | 0.053542 | 0.053542 | 0.053542 | 0.0 | 5.96 Comm | 0.03716 | 0.03716 | 0.03716 | 0.0 | 4.14 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.11 Other | | 0.08304 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785584 -329.94787 -329.94787 508.92134 62.128791 31.923891 1432.7113 -329.94787 0 1785600 -329.9592 -329.9592 -28.073915 -4.328475 -18.763565 -61.129705 -329.9592 0 1785700 -329.96005 -329.96005 -2.2370102 -3.30728 1.2177506 -4.621501 -329.96005 0 1785800 -329.96007 -329.96007 -0.67423731 -0.51166957 -0.35021493 -1.1608274 -329.96007 0 1785900 -329.96007 -329.96007 -1.7440529 -0.10289356 -4.0378052 -1.09146 -329.96007 0 1786000 -329.96007 -329.96007 -0.13455337 -0.880541 0.55416334 -0.077282458 -329.96007 0 1786100 -329.96007 -329.96007 -0.25275711 0.10928205 -0.72004953 -0.14750386 -329.96007 0 1786200 -329.96007 -329.96007 -0.089147019 0.028614668 -0.023367903 -0.27268782 -329.96007 0 1786300 -329.96007 -329.96007 0.12661845 0.13526064 0.12792688 0.11666783 -329.96007 0 1786400 -329.96007 -329.96007 0.0010782649 0.0011972165 0.0010475584 0.00099001993 -329.96007 0 1786500 -329.96007 -329.96007 7.8739428e-06 1.2384965e-05 1.6279519e-05 -5.0426557e-06 -329.96007 0 1786600 -329.96007 -329.96007 5.5434743e-07 1.6550929e-08 9.788104e-07 6.6768095e-07 -329.96007 0 1786662 -329.96007 -329.96007 -2.0979854e-09 -2.6334533e-08 -8.0631906e-10 2.0846896e-08 -329.96007 0 Loop time of 1.23415 on 1 procs for 1078 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 = -329.947868159 -329.96007159 -329.96007159 Force two-norm initial, final = 1.84286 4.24889e-11 Force max component initial, final = 1.77673 3.26774e-11 Final line search alpha, max atom move = 1 3.26774e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 83.03 Neigh | 0.057503 | 0.057503 | 0.057503 | 0.0 | 4.66 Comm | 0.052801 | 0.052801 | 0.052801 | 0.0 | 4.28 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.10 Other | | 0.09764 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786662 -329.86608 -329.86608 456.67195 19.952371 37.184017 1312.8795 -329.86608 0 1786700 -329.87571 -329.87571 15.466284 138.94029 -24.606612 -67.934824 -329.87571 0 1786800 -329.87611 -329.87611 2.0683173 2.3484929 1.6229138 2.2335452 -329.87611 0 1786900 -329.87612 -329.87612 -1.3225064 -1.0876625 -0.70744164 -2.1724151 -329.87612 0 1787000 -329.87612 -329.87612 -0.26315797 0.098605236 -0.53256354 -0.3555156 -329.87612 0 1787100 -329.87612 -329.87612 -0.29227195 -0.15882536 -0.85489583 0.13690533 -329.87612 0 1787200 -329.87612 -329.87612 -0.4465566 0.035962797 -0.27327191 -1.1023607 -329.87612 0 1787300 -329.87612 -329.87612 -0.052135115 -0.14703795 -0.18157305 0.17220565 -329.87612 0 1787400 -329.87612 -329.87612 -0.0079374849 -0.048911056 0.04530043 -0.020201828 -329.87612 0 1787500 -329.87612 -329.87612 -0.065194581 -0.0081415562 -0.092231212 -0.095210976 -329.87612 0 1787600 -329.87612 -329.87612 0.012228923 0.026881211 -0.022128812 0.031934369 -329.87612 0 1787700 -329.87612 -329.87612 0.010286721 -0.0064303353 -0.0012664081 0.038556907 -329.87612 0 1787800 -329.87612 -329.87612 0.00027957552 0.0008548555 0.00088778686 -0.0009039158 -329.87612 0 1787900 -329.87612 -329.87612 3.064547e-05 3.8333235e-05 3.5768671e-05 1.7834504e-05 -329.87612 0 1787970 -329.87612 -329.87612 -1.0741578e-07 -2.9644057e-07 -4.7144214e-07 4.4563537e-07 -329.87612 0 Loop time of 1.8115 on 1 procs for 1308 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 = -329.866079398 -329.876119622 -329.876119622 Force two-norm initial, final = 1.68685 9.49101e-10 Force max component initial, final = 1.62877 5.85072e-10 Final line search alpha, max atom move = 1 5.85072e-10 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 84.58 Neigh | 0.077181 | 0.077181 | 0.077181 | 0.0 | 4.26 Comm | 0.051624 | 0.051624 | 0.051624 | 0.0 | 2.85 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.08 Other | | 0.1488 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787970 -329.79391 -329.79391 392.40037 -22.712364 33.38971 1166.5237 -329.79391 0 1788000 -329.80143 -329.80143 7.6683935 36.319826 -27.577424 14.262778 -329.80143 0 1788100 -329.80171 -329.80171 -0.11066548 0.044769874 -2.4867603 2.109994 -329.80171 0 1788200 -329.80171 -329.80171 -0.12588685 -0.10984815 -0.19264322 -0.075169184 -329.80171 0 1788300 -329.80171 -329.80171 -0.040484289 0.10006002 -0.033985331 -0.18752756 -329.80171 0 1788400 -329.80171 -329.80171 0.00036067734 0.020788539 -0.0012149375 -0.018491569 -329.80171 0 1788457 -329.80171 -329.80171 0.0044112697 0.0041297905 -0.036285765 0.045389784 -329.80171 0 Loop time of 0.647073 on 1 procs for 487 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.793913667 -329.801711985 -329.801711985 Force two-norm initial, final = 1.49847 7.26136e-05 Force max component initial, final = 1.44772 5.63242e-05 Final line search alpha, max atom move = 1 5.63242e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50762 | 0.50762 | 0.50762 | 0.0 | 78.45 Neigh | 0.043567 | 0.043567 | 0.043567 | 0.0 | 6.73 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 2.39 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.07969 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788457 -329.73123 -329.73123 329.88769 -49.665522 32.165746 1007.1629 -329.73123 0 1788500 -329.73683 -329.73683 -4.8935974 -5.9043343 -11.059399 2.2829416 -329.73683 0 1788600 -329.73693 -329.73693 0.024040198 -0.32297411 -0.044307605 0.43940231 -329.73693 0 1788700 -329.73693 -329.73693 0.086680656 0.12643529 0.0048340795 0.1287726 -329.73693 0 1788800 -329.73693 -329.73693 0.016413916 0.067571375 -0.035159619 0.016829993 -329.73693 0 1788900 -329.73693 -329.73693 -0.00025462062 0.00047395637 -0.00020339784 -0.0010344204 -329.73693 0 1789000 -329.73693 -329.73693 -0.0037538278 -0.0028630806 -0.005147772 -0.0032506307 -329.73693 0 1789100 -329.73693 -329.73693 -0.00020693372 -0.00029790419 -6.6715583e-05 -0.0002561814 -329.73693 0 1789200 -329.73693 -329.73693 -2.5164198e-06 2.2879922e-05 2.3631731e-05 -5.4060912e-05 -329.73693 0 1789300 -329.73693 -329.73693 -2.1030365e-08 -4.6632621e-08 -4.0720007e-08 2.4261533e-08 -329.73693 0 1789344 -329.73693 -329.73693 1.6669968e-08 9.4010025e-09 2.4233336e-08 1.6375565e-08 -329.73693 0 Loop time of 0.982845 on 1 procs for 887 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.731230225 -329.736933927 -329.736933927 Force two-norm initial, final = 1.29475 3.85268e-11 Force max component initial, final = 1.25035 3.00915e-11 Final line search alpha, max atom move = 1 3.00915e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82472 | 0.82472 | 0.82472 | 0.0 | 83.91 Neigh | 0.0219 | 0.0219 | 0.0219 | 0.0 | 2.23 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 4.43 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.09155 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789344 -329.6779 -329.6779 272.16849 -58.382819 32.911352 841.97695 -329.6779 0 1789400 -329.68179 -329.68179 -7.3620174 -8.1045702 -8.1218491 -5.8596329 -329.68179 0 1789500 -329.68184 -329.68184 1.721576 3.6981827 0.068634593 1.3979108 -329.68184 0 1789600 -329.68184 -329.68184 -0.53497077 -1.2865992 -0.38439652 0.066083351 -329.68184 0 1789700 -329.68184 -329.68184 0.1516967 0.17006601 0.12391605 0.16110804 -329.68184 0 1789800 -329.68184 -329.68184 0.011061686 -0.010426622 0.072837924 -0.029226243 -329.68184 0 1789900 -329.68184 -329.68184 0.00096607844 0.002406969 0.0013247543 -0.00083348797 -329.68184 0 1790000 -329.68184 -329.68184 -0.00029570669 -0.00020515483 -0.00051390273 -0.00016806252 -329.68184 0 1790020 -329.68184 -329.68184 -9.5220132e-05 -0.00040465417 -3.8494038e-05 0.00015748782 -329.68184 0 Loop time of 0.942383 on 1 procs for 676 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 = -329.6779004 -329.681843406 -329.681843406 Force two-norm initial, final = 1.08363 5.43972e-07 Force max component initial, final = 1.04556 5.02675e-07 Final line search alpha, max atom move = 1 5.02675e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78145 | 0.78145 | 0.78145 | 0.0 | 82.92 Neigh | 0.027694 | 0.027694 | 0.027694 | 0.0 | 2.94 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 1.90 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.08 Other | | 0.1145 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790020 -329.63417 -329.63417 213.10523 -53.575665 29.099498 663.79186 -329.63417 0 1790100 -329.63667 -329.63667 0.19574995 13.023213 -6.0084498 -6.4275135 -329.63667 0 1790200 -329.63669 -329.63669 -0.58070495 -0.52948416 -0.14225657 -1.0703741 -329.63669 0 1790300 -329.63669 -329.63669 -0.45628365 -0.68743145 -0.013570783 -0.66784871 -329.63669 0 1790400 -329.63669 -329.63669 -0.81333819 0.35910655 -1.880056 -0.91906516 -329.63669 0 1790500 -329.63669 -329.63669 -0.030972346 -0.0072001492 -0.020701765 -0.065015125 -329.63669 0 1790600 -329.63669 -329.63669 -0.052666503 -0.012732983 -0.1019191 -0.043347427 -329.63669 0 1790700 -329.63669 -329.63669 -0.00076520911 -0.0011488311 0.0014037302 -0.0025505264 -329.63669 0 1790800 -329.63669 -329.63669 -0.003179198 -0.001358646 0.00075809082 -0.0089370389 -329.63669 0 1790900 -329.63669 -329.63669 1.2444724e-05 5.8847053e-05 -7.8273699e-06 -1.3685511e-05 -329.63669 0 1791000 -329.63669 -329.63669 2.3880533e-07 2.0845695e-07 3.3993992e-07 1.6801913e-07 -329.63669 0 1791019 -329.63669 -329.63669 3.1613441e-07 5.8073177e-08 4.3988727e-07 4.5044279e-07 -329.63669 0 Loop time of 0.945221 on 1 procs for 999 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.634169633 -329.63668941 -329.63668941 Force two-norm initial, final = 0.855271 1.18108e-09 Force max component initial, final = 0.824478 5.59451e-10 Final line search alpha, max atom move = 1 5.59451e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71915 | 0.71915 | 0.71915 | 0.0 | 76.08 Neigh | 0.10194 | 0.10194 | 0.10194 | 0.0 | 10.78 Comm | 0.026482 | 0.026482 | 0.026482 | 0.0 | 2.80 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.11 Other | | 0.09639 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791019 -329.6005 -329.6005 164.78562 -28.848518 25.188639 498.01674 -329.6005 0 1791100 -329.60192 -329.60192 -9.1649161 -19.719245 0.041037907 -7.8165415 -329.60192 0 1791200 -329.60193 -329.60193 1.837135 3.225945 0.56633261 1.7191274 -329.60193 0 1791300 -329.60193 -329.60193 0.23422086 0.15299527 0.043520335 0.50614697 -329.60193 0 1791400 -329.60193 -329.60193 0.0039526309 0.0054730554 0.0071229946 -0.00073815741 -329.60193 0 1791500 -329.60193 -329.60193 0.002647284 0.0035270946 0.001442676 0.0029720814 -329.60193 0 1791600 -329.60193 -329.60193 0.001748256 -0.0013331099 0.0030101604 0.0035677175 -329.60193 0 1791700 -329.60193 -329.60193 0.00037609459 0.0013751243 -0.00019563168 -5.120885e-05 -329.60193 0 1791800 -329.60193 -329.60193 -1.4393882e-07 1.2407343e-07 -1.1317409e-06 5.7585102e-07 -329.60193 0 1791900 -329.60193 -329.60193 -2.8641506e-09 -4.6071756e-09 1.0663888e-09 -5.0516651e-09 -329.60193 0 1791943 -329.60193 -329.60193 3.1822835e-09 -1.9092889e-10 4.9283089e-09 4.8094706e-09 -329.60193 0 Loop time of 0.746656 on 1 procs for 924 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600502664 -329.601932138 -329.601932138 Force two-norm initial, final = 0.640996 1.37256e-11 Force max component initial, final = 0.618691 6.12324e-12 Final line search alpha, max atom move = 1 6.12324e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62959 | 0.62959 | 0.62959 | 0.0 | 84.32 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.90 Comm | 0.022818 | 0.022818 | 0.022818 | 0.0 | 3.06 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.12 Other | | 0.07154 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791943 -329.57768 -329.57768 118.01883 2.6907717 18.130813 333.2349 -329.57768 0 1792000 -329.57831 -329.57831 -18.638314 -19.507638 -11.627103 -24.780201 -329.57831 0 1792100 -329.57833 -329.57833 -0.62627077 -1.226994 -0.033687088 -0.61813116 -329.57833 0 1792200 -329.57833 -329.57833 -0.051337763 -0.10723152 -0.057953683 0.011171919 -329.57833 0 1792300 -329.57833 -329.57833 -0.018130249 0.070633615 -0.061073245 -0.063951118 -329.57833 0 1792388 -329.57833 -329.57833 -0.026649116 -0.012583498 -0.041137833 -0.026226018 -329.57833 0 Loop time of 0.381686 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.577678479 -329.578330393 -329.578330393 Force two-norm initial, final = 0.428492 6.3673e-05 Force max component initial, final = 0.414043 5.11187e-05 Final line search alpha, max atom move = 1 5.11187e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30748 | 0.30748 | 0.30748 | 0.0 | 80.56 Neigh | 0.025505 | 0.025505 | 0.025505 | 0.0 | 6.68 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 3.25 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03576 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792388 -329.56656 -329.56656 63.77043 15.927617 9.0707086 166.31297 -329.56656 0 1792400 -329.56671 -329.56671 12.915971 -1.229115 10.624638 29.352388 -329.56671 0 1792500 -329.56673 -329.56673 -0.41348833 -0.15607385 -0.37555773 -0.7088334 -329.56673 0 1792600 -329.56673 -329.56673 -0.67380601 -0.97829144 -1.0966701 0.053543547 -329.56673 0 1792700 -329.56673 -329.56673 -0.20495381 0.018191595 -0.13052916 -0.50252386 -329.56673 0 1792800 -329.56673 -329.56673 -0.061304557 -0.028529093 -0.13155671 -0.023827873 -329.56673 0 1792900 -329.56673 -329.56673 -0.02074408 -0.01018496 -0.02124449 -0.030802791 -329.56673 0 1793000 -329.56673 -329.56673 -0.031796278 -0.053727153 -0.021739993 -0.019921687 -329.56673 0 1793100 -329.56673 -329.56673 -0.0049271998 -0.0073716294 -0.0020044888 -0.0054054813 -329.56673 0 1793195 -329.56673 -329.56673 0.0028907339 0.0080715872 -0.0018589772 0.0024595915 -329.56673 0 Loop time of 0.646197 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.566556871 -329.566729059 -329.566729059 Force two-norm initial, final = 0.21519 1.27247e-05 Force max component initial, final = 0.206666 1.00305e-05 Final line search alpha, max atom move = 1 1.00305e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54855 | 0.54855 | 0.54855 | 0.0 | 84.89 Neigh | 0.013472 | 0.013472 | 0.013472 | 0.0 | 2.08 Comm | 0.019692 | 0.019692 | 0.019692 | 0.0 | 3.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.13 Other | | 0.06351 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793195 -329.5676 -329.5676 -4.7667488 -0.71270991 -1.9140064 -11.67353 -329.5676 0 1793200 -329.56761 -329.56761 -11.561086 -11.01814 -4.5848343 -19.080284 -329.56761 0 1793300 -329.56762 -329.56762 0.84834877 0.35352278 0.89877248 1.292751 -329.56762 0 1793400 -329.56762 -329.56762 0.69757985 -0.045577341 1.1677871 0.97052982 -329.56762 0 1793500 -329.56762 -329.56762 0.084729072 0.044562734 -0.017866095 0.22749058 -329.56762 0 1793600 -329.56762 -329.56762 0.0018090542 0.00038747026 0.030730922 -0.025691229 -329.56762 0 1793700 -329.56762 -329.56762 -0.00024824175 -0.00034606055 -0.00012335695 -0.00027530774 -329.56762 0 1793800 -329.56762 -329.56762 -1.3586504e-06 1.7345806e-06 -3.2074705e-06 -2.6030612e-06 -329.56762 0 1793825 -329.56762 -329.56762 1.0424432e-05 9.5298031e-06 2.3909401e-05 -2.1659085e-06 -329.56762 0 Loop time of 0.529673 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.567600976 -329.567616443 -329.567616443 Force two-norm initial, final = 0.0222309 3.22088e-08 Force max component initial, final = 0.0145067 2.97122e-08 Final line search alpha, max atom move = 1 2.97122e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45389 | 0.45389 | 0.45389 | 0.0 | 85.69 Neigh | 0.00651 | 0.00651 | 0.00651 | 0.0 | 1.23 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 2.99 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.13 Other | | 0.0526 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1793825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793825 -329.58075 -329.58075 -70.525322 -15.615521 -13.203864 -182.75658 -329.58075 0 1793900 -329.58096 -329.58096 1.4234996 1.948232 -0.58658029 2.9088472 -329.58096 0 1794000 -329.58097 -329.58097 0.47841275 0.22193311 0.41674623 0.79655892 -329.58097 0 1794100 -329.58097 -329.58097 0.17409978 -0.00025050978 0.12187169 0.40067816 -329.58097 0 1794200 -329.58097 -329.58097 0.05239687 0.049159077 0.18161344 -0.073581906 -329.58097 0 1794300 -329.58097 -329.58097 0.10692681 0.22212677 0.041793765 0.056859911 -329.58097 0 1794400 -329.58097 -329.58097 0.0039705388 -0.00072970832 0.0058667762 0.0067745484 -329.58097 0 1794500 -329.58097 -329.58097 0.0025005177 0.0054202186 0.0015663664 0.00051496794 -329.58097 0 1794600 -329.58097 -329.58097 -1.2432986e-05 -1.3303307e-05 -1.1037678e-05 -1.2957971e-05 -329.58097 0 1794648 -329.58097 -329.58097 -1.6172802e-07 -1.4892846e-07 -1.5477467e-07 -1.8148092e-07 -329.58097 0 Loop time of 0.682714 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.580754093 -329.580968533 -329.580968533 Force two-norm initial, final = 0.236362 4.50828e-10 Force max component initial, final = 0.227111 2.25524e-10 Final line search alpha, max atom move = 1 2.25524e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58344 | 0.58344 | 0.58344 | 0.0 | 85.46 Neigh | 0.0091107 | 0.0091107 | 0.0091107 | 0.0 | 1.33 Comm | 0.02051 | 0.02051 | 0.02051 | 0.0 | 3.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.13 Other | | 0.06863 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1794648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794648 -329.60554 -329.60554 -121.15096 -1.1736064 -23.046121 -339.23314 -329.60554 0 1794700 -329.60625 -329.60625 5.9116563 11.161726 12.864942 -6.2916996 -329.60625 0 1794800 -329.60626 -329.60626 1.2386342 -0.62025627 1.8172212 2.5189377 -329.60626 0 1794900 -329.60626 -329.60626 0.18032057 0.018569508 0.10572186 0.41667033 -329.60626 0 1795000 -329.60626 -329.60626 0.0060418951 0.0093149495 0.016919574 -0.0081088377 -329.60626 0 1795100 -329.60626 -329.60626 0.033583197 0.022932466 0.016620452 0.061196673 -329.60626 0 1795200 -329.60626 -329.60626 0.009058284 0.012090801 0.014308094 0.00077595683 -329.60626 0 1795222 -329.60626 -329.60626 0.022747929 0.014936061 0.0077692715 0.045538455 -329.60626 0 Loop time of 0.486474 on 1 procs for 574 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 = -329.605535031 -329.606256607 -329.606256607 Force two-norm initial, final = 0.436567 6.40133e-05 Force max component initial, final = 0.421536 5.65872e-05 Final line search alpha, max atom move = 1 5.65872e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40435 | 0.40435 | 0.40435 | 0.0 | 83.12 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.88 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 3.23 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04685 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1795222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795222 -329.64118 -329.64118 -161.9577 28.561389 -29.580579 -484.8539 -329.64118 0 1795300 -329.64267 -329.64267 -4.5993811 -4.0842963 -5.0970225 -4.6168245 -329.64267 0 1795400 -329.64268 -329.64268 -1.1078157 -1.2825096 -1.0260133 -1.0149243 -329.64268 0 1795500 -329.64268 -329.64268 -0.77362407 -1.9430308 0.47840188 -0.85624333 -329.64268 0 1795600 -329.64268 -329.64268 -0.91357192 0.11357965 -1.3529964 -1.501299 -329.64268 0 1795700 -329.64268 -329.64268 0.032460959 0.15444681 0.010837808 -0.067901737 -329.64268 0 1795800 -329.64268 -329.64268 -0.0061820956 -0.0040047335 0.0064309951 -0.020972549 -329.64268 0 1795900 -329.64268 -329.64268 0.0013469022 -0.0039360447 -0.0017022105 0.0096789618 -329.64268 0 1796000 -329.64268 -329.64268 -0.0032594465 -0.00551734 -0.0053249391 0.0010639395 -329.64268 0 1796100 -329.64268 -329.64268 0.00014290132 0.00034624058 0.00011364864 -3.1185262e-05 -329.64268 0 1796105 -329.64268 -329.64268 -2.2634475e-05 6.4354415e-05 -0.0001476336 1.5375756e-05 -329.64268 0 Loop time of 0.783805 on 1 procs for 883 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 = -329.641178755 -329.642681035 -329.642681035 Force two-norm initial, final = 0.624577 2.04688e-07 Force max component initial, final = 0.602419 1.83408e-07 Final line search alpha, max atom move = 1 1.83408e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66151 | 0.66151 | 0.66151 | 0.0 | 84.40 Neigh | 0.022702 | 0.022702 | 0.022702 | 0.0 | 2.90 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 3.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.12 Other | | 0.07487 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796105 -329.68711 -329.68711 -203.63668 48.641668 -32.255289 -627.29641 -329.68711 0 1796200 -329.68967 -329.68967 -3.470306 -3.1430893 -4.802497 -2.4653316 -329.68967 0 1796300 -329.68968 -329.68968 1.8950728 -0.13442856 2.8124089 3.0072381 -329.68968 0 1796400 -329.68968 -329.68968 0.14472679 -0.1041204 0.22685662 0.31144414 -329.68968 0 1796500 -329.68968 -329.68968 -0.13249745 -0.11076864 -0.18328765 -0.10343605 -329.68968 0 1796600 -329.68968 -329.68968 -0.050961459 0.21363486 -0.25558339 -0.11093584 -329.68968 0 1796700 -329.68968 -329.68968 -0.036222418 -0.041675878 -0.055585586 -0.01140579 -329.68968 0 1796760 -329.68968 -329.68968 0.02898892 0.04348904 0.034785487 0.0086922324 -329.68968 0 Loop time of 0.592256 on 1 procs for 655 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 = -329.687113882 -329.689679913 -329.689679913 Force two-norm initial, final = 0.808358 7.18764e-05 Force max component initial, final = 0.779278 5.40093e-05 Final line search alpha, max atom move = 1 5.40093e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49137 | 0.49137 | 0.49137 | 0.0 | 82.97 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 5.12 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 2.97 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05213 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1796760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796760 -329.74321 -329.74321 -250.52473 51.082964 -31.709996 -770.94715 -329.74321 0 1796800 -329.74701 -329.74701 13.359262 4.244152 7.1135479 28.720085 -329.74701 0 1796900 -329.74715 -329.74715 0.14279363 0.98389522 0.32906165 -0.88457598 -329.74715 0 1797000 -329.74715 -329.74715 0.52293365 0.99244376 0.60249496 -0.02613777 -329.74715 0 1797100 -329.74715 -329.74715 0.27959658 -0.0563029 0.11564819 0.77944446 -329.74715 0 1797200 -329.74715 -329.74715 -0.02941112 -0.01570487 -0.015608715 -0.056919775 -329.74715 0 1797300 -329.74715 -329.74715 -0.0025933576 -0.0053392559 -0.0082433241 0.0058025072 -329.74715 0 1797321 -329.74715 -329.74715 0.0020269336 -5.7309635e-05 -0.0081931694 0.01433128 -329.74715 0 Loop time of 0.532689 on 1 procs for 561 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 = -329.743209617 -329.747154143 -329.747154143 Force two-norm initial, final = 0.99182 2.21549e-05 Force max component initial, final = 0.957542 1.78016e-05 Final line search alpha, max atom move = 1 1.78016e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 79.23 Neigh | 0.032662 | 0.032662 | 0.032662 | 0.0 | 6.13 Comm | 0.035017 | 0.035017 | 0.035017 | 0.0 | 6.57 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.11 Other | | 0.04225 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797321 -329.80974 -329.80974 -304.7073 34.264886 -33.283242 -915.10353 -329.80974 0 1797400 -329.81526 -329.81526 7.2556076 -4.4416532 33.478614 -7.2701379 -329.81526 0 1797500 -329.81537 -329.81537 1.2227282 1.1346469 2.8949938 -0.36145614 -329.81537 0 1797600 -329.81537 -329.81537 0.66567621 -0.33215004 1.5267311 0.80244754 -329.81537 0 1797700 -329.81537 -329.81537 0.35004535 -0.26080647 1.4614958 -0.15055325 -329.81537 0 1797800 -329.81537 -329.81537 -0.029099681 -0.027708155 -0.018482938 -0.041107948 -329.81537 0 1797900 -329.81537 -329.81537 0.0048791515 0.0081839665 0.020658643 -0.014205155 -329.81537 0 1798000 -329.81537 -329.81537 0.00023286764 0.00018265797 0.00021541614 0.0003005288 -329.81537 0 1798075 -329.81537 -329.81537 2.3883731e-07 -1.2151403e-06 -1.1665099e-06 3.0981622e-06 -329.81537 0 Loop time of 0.693462 on 1 procs for 754 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 = -329.809743101 -329.815370874 -329.815370874 Force two-norm initial, final = 1.17478 2.20415e-08 Force max component initial, final = 1.13631 4.88168e-09 Final line search alpha, max atom move = 1 4.88168e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55736 | 0.55736 | 0.55736 | 0.0 | 80.37 Neigh | 0.043309 | 0.043309 | 0.043309 | 0.0 | 6.25 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 3.16 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.06992 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798075 -329.8872 -329.8872 -355.30596 7.7062837 -32.24857 -1041.3756 -329.8872 0 1798100 -329.89423 -329.89423 4.9987386 19.370838 15.580438 -19.95506 -329.89423 0 1798200 -329.89475 -329.89475 -0.40949053 6.9565961 -11.127404 2.9423364 -329.89475 0 1798300 -329.89475 -329.89475 1.4606812 0.47808584 1.0973181 2.8066396 -329.89475 0 1798400 -329.89475 -329.89475 0.32280184 0.62812977 0.12492468 0.21535107 -329.89475 0 1798500 -329.89475 -329.89475 0.029245726 0.077081578 0.044115033 -0.033459434 -329.89475 0 1798600 -329.89475 -329.89475 0.00042518522 0.0010321052 -0.00055675764 0.00080020807 -329.89475 0 1798700 -329.89475 -329.89475 6.4747279e-07 -3.3092159e-05 3.8947171e-05 -3.9125944e-06 -329.89475 0 1798800 -329.89475 -329.89475 5.3645579e-08 -1.2661734e-06 -1.2871865e-06 2.7142966e-06 -329.89475 0 1798867 -329.89475 -329.89475 -5.6266038e-08 -6.8927154e-08 -5.9370346e-08 -4.0500614e-08 -329.89475 0 Loop time of 0.699876 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.887203457 -329.894750949 -329.894750949 Force two-norm initial, final = 1.33607 1.38253e-10 Force max component initial, final = 1.29274 8.55216e-11 Final line search alpha, max atom move = 1 8.55216e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57381 | 0.57381 | 0.57381 | 0.0 | 81.99 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 4.93 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 3.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.06827 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798867 -329.97578 -329.97578 -398.36149 -25.412053 -31.051031 -1138.6214 -329.97578 0 1798900 -329.98437 -329.98437 -30.730701 -13.508424 -50.951926 -27.731755 -329.98437 0 1799000 -329.98496 -329.98496 1.8007208 12.408686 -4.2612125 -2.7453112 -329.98496 0 1799100 -329.98514 -329.98514 -0.28784409 -0.1799917 -0.38663785 -0.29690273 -329.98514 0 1799200 -329.98514 -329.98514 -0.72190853 -1.6427098 0.1579331 -0.68094885 -329.98514 0 1799300 -329.98514 -329.98514 -0.52484907 -0.10980769 -0.84200877 -0.62273076 -329.98514 0 1799400 -329.98514 -329.98514 -0.45470575 -0.20336792 -0.8413258 -0.31942354 -329.98514 0 1799500 -329.98515 -329.98515 -0.077503087 -0.018247251 -0.15195062 -0.062311391 -329.98515 0 1799600 -329.98515 -329.98515 -0.0016259864 0.0035249284 -0.016871396 0.0084685088 -329.98515 0 1799606 -329.98515 -329.98515 -0.0017656538 -0.0094880604 -0.0024192104 0.0066103095 -329.98515 0 Loop time of 0.651207 on 1 procs for 739 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 = -329.975775798 -329.985145007 -329.985145007 Force two-norm initial, final = 1.46236 2.63379e-05 Force max component initial, final = 1.41297 1.17678e-05 Final line search alpha, max atom move = 1 1.17678e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51234 | 0.51234 | 0.51234 | 0.0 | 78.68 Neigh | 0.059431 | 0.059431 | 0.059431 | 0.0 | 9.13 Comm | 0.021289 | 0.021289 | 0.021289 | 0.0 | 3.27 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.12 Other | | 0.05721 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799606 -330.07399 -330.07399 -425.47162 -55.835985 -24.660685 -1195.9182 -330.07399 0 1799700 -330.08469 -330.08469 2.6919566 -7.1551857 -39.34515 54.576205 -330.08469 0 1799800 -330.08484 -330.08484 -0.52045492 -0.33712422 -0.52152882 -0.70271174 -330.08484 0 1799900 -330.08484 -330.08484 -0.51203259 -0.36673494 -0.53841795 -0.63094487 -330.08484 0 1800000 -330.08484 -330.08484 0.076492926 -0.26565837 -0.019034139 0.51417129 -330.08484 0 1800100 -330.08484 -330.08484 0.053234943 0.2027623 -0.14558949 0.10253202 -330.08484 0 1800200 -330.08484 -330.08484 0.1026274 0.1822394 0.058861872 0.066780915 -330.08484 0 1800228 -330.08484 -330.08484 0.019046195 0.037890348 0.027320429 -0.0080721923 -330.08484 0 Loop time of 1.12541 on 1 procs for 622 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073991849 -330.084838465 -330.084838465 Force two-norm initial, final = 1.53914 7.24773e-05 Force max component initial, final = 1.48353 4.69759e-05 Final line search alpha, max atom move = 1 4.69759e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87642 | 0.87642 | 0.87642 | 0.0 | 77.88 Neigh | 0.11448 | 0.11448 | 0.11448 | 0.0 | 10.17 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 1.73 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.016342 | 0.016342 | 0.016342 | 0.0 | 1.45 Other | | 0.09862 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800228 -330.17814 -330.17814 -426.48676 -76.24753 -2.6652275 -1200.5475 -330.17814 0 1800300 -330.18955 -330.18955 -27.595583 -28.137735 1.7835879 -56.432601 -330.18955 0 1800400 -330.18974 -330.18974 0.50063572 0.22063728 0.11672116 1.1645487 -330.18974 0 1800500 -330.18974 -330.18974 0.7259807 1.0125176 -0.52408849 1.689513 -330.18974 0 1800600 -330.18974 -330.18974 -0.027319188 0.56068887 1.2507589 -1.8934053 -330.18974 0 1800700 -330.18974 -330.18974 0.030204771 -0.058026225 0.066718203 0.081922334 -330.18974 0 1800800 -330.18974 -330.18974 0.021247841 0.049428799 0.0070494965 0.0072652276 -330.18974 0 1800848 -330.18974 -330.18974 0.029030223 0.046482577 0.031511774 0.009096317 -330.18974 0 Loop time of 0.48272 on 1 procs for 620 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178136669 -330.189742963 -330.189742963 Force two-norm initial, final = 1.54872 7.88013e-05 Force max component initial, final = 1.48871 5.76065e-05 Final line search alpha, max atom move = 1 5.76065e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 79.21 Neigh | 0.042114 | 0.042114 | 0.042114 | 0.0 | 8.72 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 3.27 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.04181 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800848 -330.282 -330.282 -403.98177 -97.323351 34.196782 -1148.8188 -330.282 0 1800900 -330.29323 -330.29323 -50.182275 -60.589902 4.2743404 -94.231263 -330.29323 0 1801000 -330.29348 -330.29348 -1.5180208 -2.9212041 0.50462543 -2.1374837 -330.29348 0 1801100 -330.29349 -330.29349 -1.4731651 -1.2944785 -0.16987096 -2.9551459 -330.29349 0 1801200 -330.29349 -330.29349 -0.12588982 -0.34898767 0.070002927 -0.098684712 -330.29349 0 1801300 -330.29349 -330.29349 0.099977723 0.067213151 0.10375334 0.12896668 -330.29349 0 1801400 -330.29349 -330.29349 0.037812354 0.047357071 0.23252902 -0.16644903 -330.29349 0 1801500 -330.29349 -330.29349 0.041052202 0.024468607 0.060932264 0.037755735 -330.29349 0 1801600 -330.29349 -330.29349 0.0006780376 -0.001885041 0.0025051914 0.0014139624 -330.29349 0 1801700 -330.29349 -330.29349 -0.00040372678 0.0013153864 -0.0022731662 -0.00025340054 -330.29349 0 1801800 -330.29349 -330.29349 5.3214436e-05 0.00042144828 -0.00018011453 -8.1690443e-05 -330.29349 0 1801900 -330.29349 -330.29349 -0.0005678492 -0.00030373368 -0.00071190446 -0.00068790945 -330.29349 0 1801997 -330.29349 -330.29349 2.3952143e-08 -2.2482224e-08 5.2492826e-08 4.1845828e-08 -330.29349 0 Loop time of 0.846183 on 1 procs for 1149 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 = -330.282004047 -330.293486878 -330.293486878 Force two-norm initial, final = 1.48725 3.37557e-10 Force max component initial, final = 1.42405 9.17824e-11 Final line search alpha, max atom move = 1 9.17824e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70923 | 0.70923 | 0.70923 | 0.0 | 83.82 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 3.74 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 3.05 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.12 Other | | 0.07824 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801997 -330.37788 -330.37788 -364.76878 -134.08884 73.528993 -1033.7465 -330.37788 0 1802000 -330.37894 -330.37894 379.47896 248.75807 50.852343 838.82648 -330.37894 0 1802100 -330.3879 -330.3879 25.014252 -10.804765 34.977588 50.869932 -330.3879 0 1802200 -330.38806 -330.38806 -0.18056119 -0.18450539 -0.11556125 -0.24161693 -330.38806 0 1802300 -330.38806 -330.38806 0.5972714 0.48654969 0.11214534 1.1931192 -330.38806 0 1802400 -330.38807 -330.38807 -1.2823866 -1.3417283 -0.79398456 -1.7114471 -330.38807 0 1802500 -330.38807 -330.38807 -0.10981528 -0.052238654 -0.028054048 -0.24915314 -330.38807 0 1802600 -330.38807 -330.38807 0.14283619 0.12925776 0.13444461 0.16480619 -330.38807 0 1802700 -330.38807 -330.38807 0.0048365311 0.0046832268 0.0061242245 0.0037021421 -330.38807 0 1802800 -330.38807 -330.38807 -0.00018623973 0.0016869768 2.8052948e-05 -0.0022737489 -330.38807 0 1802900 -330.38807 -330.38807 -1.8873898e-05 -0.0001093824 5.8013625e-05 -5.2529211e-06 -330.38807 0 1803000 -330.38807 -330.38807 2.9755106e-09 -4.8182968e-07 5.7551184e-07 -8.4755625e-08 -330.38807 0 1803100 -330.38807 -330.38807 3.1292233e-08 3.556867e-08 3.3649795e-08 2.4658234e-08 -330.38807 0 1803149 -330.38807 -330.38807 -3.4921456e-09 -5.0144073e-09 -1.1258372e-09 -4.3361923e-09 -330.38807 0 Loop time of 0.884783 on 1 procs for 1152 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 = -330.377881175 -330.388065447 -330.388065447 Force two-norm initial, final = 1.34868 1.02637e-11 Force max component initial, final = 1.281 6.2109e-12 Final line search alpha, max atom move = 1 6.2109e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7318 | 0.7318 | 0.7318 | 0.0 | 82.71 Neigh | 0.041196 | 0.041196 | 0.041196 | 0.0 | 4.66 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 3.14 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.03 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.12 Other | | 0.08272 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803149 -330.45746 -330.45746 -297.56104 -174.50748 112.98938 -831.16502 -330.45746 0 1803200 -330.46473 -330.46473 7.1709343 33.906956 -21.372466 8.9783123 -330.46473 0 1803300 -330.46489 -330.46489 4.0761071 14.197712 -4.9565306 2.9871399 -330.46489 0 1803400 -330.4649 -330.4649 0.56911449 1.4445837 0.37061706 -0.10785725 -330.4649 0 1803500 -330.4649 -330.4649 1.09711 0.43196331 1.8843486 0.97501798 -330.4649 0 1803600 -330.4649 -330.4649 0.20088794 -0.18142746 0.30348318 0.48060809 -330.4649 0 1803700 -330.4649 -330.4649 0.044617209 0.040888535 0.040893842 0.052069251 -330.4649 0 1803800 -330.4649 -330.4649 0.098225858 0.013596635 0.33261893 -0.051537991 -330.4649 0 1803834 -330.4649 -330.4649 0.026668055 0.051797935 0.004151227 0.024055004 -330.4649 0 Loop time of 0.517475 on 1 procs for 685 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 = -330.457457671 -330.464897477 -330.464897477 Force two-norm initial, final = 1.10575 9.72983e-05 Force max component initial, final = 1.02967 6.41486e-05 Final line search alpha, max atom move = 1 6.41486e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42369 | 0.42369 | 0.42369 | 0.0 | 81.88 Neigh | 0.030382 | 0.030382 | 0.030382 | 0.0 | 5.87 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 3.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.13 Other | | 0.04625 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803834 -330.51338 -330.51338 -183.39541 -187.08834 155.04051 -518.1384 -330.51338 0 1803900 -330.51675 -330.51675 -7.6412953 11.943119 -6.9872541 -27.879751 -330.51675 0 1804000 -330.51687 -330.51687 2.5835871 2.9559924 3.0525543 1.7422145 -330.51687 0 1804100 -330.51687 -330.51687 0.61771696 0.86458455 0.45534531 0.53322101 -330.51687 0 1804200 -330.51687 -330.51687 0.0026269961 -0.031955294 -0.003047828 0.04288411 -330.51687 0 1804300 -330.51687 -330.51687 -0.00076765333 0.0001183051 -0.00017370261 -0.0022475625 -330.51687 0 1804400 -330.51687 -330.51687 1.1939105e-07 9.7403943e-06 2.0414847e-05 -2.9797069e-05 -330.51687 0 1804500 -330.51687 -330.51687 1.4460232e-06 1.645309e-06 1.2493837e-06 1.443377e-06 -330.51687 0 1804600 -330.51687 -330.51687 -3.4901745e-09 -7.8111172e-09 -4.5988883e-09 1.9394821e-09 -330.51687 0 1804622 -330.51687 -330.51687 -1.8625313e-09 5.6820286e-09 -5.1298923e-09 -6.1397301e-09 -330.51687 0 Loop time of 0.698451 on 1 procs for 788 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513384957 -330.51686836 -330.51686836 Force two-norm initial, final = 0.736765 1.26673e-11 Force max component initial, final = 0.641722 7.60586e-12 Final line search alpha, max atom move = 1 7.60586e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57709 | 0.57709 | 0.57709 | 0.0 | 82.62 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 4.53 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 2.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.10 Other | | 0.06957 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804622 -330.54186 -330.54186 -64.376687 -184.51395 188.81736 -197.43348 -330.54186 0 1804700 -330.54249 -330.54249 0.043414077 1.251361 0.047279221 -1.168398 -330.54249 0 1804800 -330.5425 -330.5425 0.61565875 0.70512671 -0.16085218 1.3027017 -330.5425 0 1804900 -330.5425 -330.5425 0.4660165 0.22627335 0.30574569 0.86603046 -330.5425 0 1805000 -330.5425 -330.5425 0.31919338 -0.14708142 1.8308462 -0.72618463 -330.5425 0 1805100 -330.5425 -330.5425 0.033281484 0.010636748 0.07120599 0.018001713 -330.5425 0 1805200 -330.5425 -330.5425 0.00026833594 0.0011564556 0.0010786343 -0.0014300821 -330.5425 0 1805300 -330.5425 -330.5425 -4.7195788e-06 -0.0002147313 -1.5231978e-05 0.00021580454 -330.5425 0 1805400 -330.5425 -330.5425 -3.3505137e-08 -3.3110344e-08 -3.2740659e-08 -3.4664408e-08 -330.5425 0 1805463 -330.5425 -330.5425 -4.2682764e-09 -4.7607904e-09 -2.5898457e-09 -5.4541931e-09 -330.5425 0 Loop time of 0.616429 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.541856542 -330.542497787 -330.542497787 Force two-norm initial, final = 0.416498 1.13413e-11 Force max component initial, final = 0.244484 6.75466e-12 Final line search alpha, max atom move = 1 6.75466e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52134 | 0.52134 | 0.52134 | 0.0 | 84.57 Neigh | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.81 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 3.01 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.13 Other | | 0.05823 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1805463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805463 -330.54505 -330.54505 -2.2049704 -206.86386 210.77576 -10.526807 -330.54505 0 1805500 -330.54515 -330.54515 -1.5220085 -0.51076634 -2.4840346 -1.5712245 -330.54515 0 1805600 -330.54515 -330.54515 0.26037199 0.26192306 0.24245837 0.27673453 -330.54515 0 1805700 -330.54515 -330.54515 -0.00012726983 -0.2651806 -0.28106771 0.5458665 -330.54515 0 1805800 -330.54515 -330.54515 -0.014080589 0.042181837 -0.059978379 -0.024445226 -330.54515 0 1805900 -330.54515 -330.54515 0.0015723012 0.0028461459 0.002637293 -0.00076653522 -330.54515 0 1806000 -330.54515 -330.54515 8.5536627e-06 6.151675e-05 3.2295215e-05 -6.8150978e-05 -330.54515 0 1806100 -330.54515 -330.54515 -9.2541078e-06 -2.0394117e-05 -3.5217405e-06 -3.846466e-06 -330.54515 0 1806200 -330.54515 -330.54515 -4.1080622e-08 -2.1725278e-07 1.115419e-07 -1.7530988e-08 -330.54515 0 1806243 -330.54515 -330.54515 2.1600097e-08 3.5620887e-08 1.5726583e-08 1.3452821e-08 -330.54515 0 Loop time of 0.580311 on 1 procs for 780 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 = -330.545052149 -330.545148377 -330.545148377 Force two-norm initial, final = 0.366271 5.16539e-11 Force max component initial, final = 0.260989 4.41196e-11 Final line search alpha, max atom move = 1 4.41196e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5003 | 0.5003 | 0.5003 | 0.0 | 86.21 Neigh | 0.0052404 | 0.0052404 | 0.0052404 | 0.0 | 0.90 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 3.04 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.13 Other | | 0.05621 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806243 -330.52872 -330.52872 47.375087 -225.1722 226.7275 140.56996 -330.52872 0 1806300 -330.52906 -330.52906 15.548616 5.2956348 20.917813 20.432401 -330.52906 0 1806400 -330.52906 -330.52906 0.25078715 -0.10291736 0.32578508 0.52949372 -330.52906 0 1806500 -330.52906 -330.52906 0.12680833 0.13466848 -0.030426334 0.27618285 -330.52906 0 1806600 -330.52906 -330.52906 0.0035241093 0.0030581043 0.0043139722 0.0032002514 -330.52906 0 1806602 -330.52906 -330.52906 0.0040959559 0.040005991 -0.038158363 0.01044024 -330.52906 0 Loop time of 0.288455 on 1 procs for 359 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 = -330.52872279 -330.529060375 -330.529060375 Force two-norm initial, final = 0.436163 7.04165e-05 Force max component initial, final = 0.28074 4.95554e-05 Final line search alpha, max atom move = 1 4.95554e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24167 | 0.24167 | 0.24167 | 0.0 | 83.78 Neigh | 0.010096 | 0.010096 | 0.010096 | 0.0 | 3.50 Comm | 0.0087965 | 0.0087965 | 0.0087965 | 0.0 | 3.05 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.03 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.12 Other | | 0.02745 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1806602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806602 -330.54137 -330.54137 -34.437711 -6.0655301 6.3463854 -103.59399 -330.54137 0 1806700 -330.54151 -330.54151 2.7041937 0.46349144 5.8510444 1.7980452 -330.54151 0 1806800 -330.54152 -330.54152 0.25730673 0.82511975 -1.1382544 1.0850549 -330.54152 0 1806900 -330.54152 -330.54152 0.3036313 -0.10209288 0.33728972 0.67569705 -330.54152 0 1807000 -330.54152 -330.54152 0.11724708 0.018162222 0.062305691 0.27127333 -330.54152 0 1807100 -330.54152 -330.54152 0.11169152 0.088467613 0.001532403 0.24507455 -330.54152 0 1807200 -330.54152 -330.54152 0.025065148 0.038036647 0.031108334 0.0060504627 -330.54152 0 1807300 -330.54152 -330.54152 0.0069513323 -0.002241792 0.00094705308 0.022148736 -330.54152 0 1807400 -330.54152 -330.54152 -0.001070052 -0.0012084034 -0.00086241703 -0.0011393356 -330.54152 0 1807434 -330.54152 -330.54152 -2.4275162e-06 -3.3357545e-06 -3.781923e-06 -1.6487099e-07 -330.54152 0 Loop time of 0.628528 on 1 procs for 832 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 = -330.541368584 -330.541515422 -330.541515422 Force two-norm initial, final = 0.135172 1.12171e-08 Force max component initial, final = 0.128278 4.68271e-09 Final line search alpha, max atom move = 1 4.68271e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53317 | 0.53317 | 0.53317 | 0.0 | 84.83 Neigh | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.43 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 3.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.12 Other | | 0.05995 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1807434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807434 -330.51341 -330.51341 57.852311 -235.32146 218.9506 189.92779 -330.51341 0 1807500 -330.51394 -330.51394 -4.4722329 -3.6496463 -9.2579934 -0.50905911 -330.51394 0 1807600 -330.51395 -330.51395 -0.094456615 0.05373892 0.65010037 -0.98720913 -330.51395 0 1807700 -330.51395 -330.51395 -0.1205922 -0.26446163 -0.074956411 -0.022358573 -330.51395 0 1807800 -330.51395 -330.51395 0.087998052 -0.15205549 0.27662542 0.13942423 -330.51395 0 1807900 -330.51395 -330.51395 -0.002209518 -0.013192468 0.0097650022 -0.0032010886 -330.51395 0 1808000 -330.51395 -330.51395 -5.9993947e-05 -0.00011455755 3.7104727e-06 -6.9134767e-05 -330.51395 0 1808100 -330.51395 -330.51395 -2.9298837e-06 -3.2453147e-06 -1.9789316e-06 -3.5654049e-06 -330.51395 0 1808200 -330.51395 -330.51395 -3.9368715e-07 -8.2294464e-07 -6.3421674e-07 2.7609992e-07 -330.51395 0 1808216 -330.51395 -330.51395 5.7080348e-09 3.8187638e-08 -8.5768787e-10 -2.0205845e-08 -330.51395 0 Loop time of 0.567155 on 1 procs for 782 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 = -330.513407056 -330.513946078 -330.513946078 Force two-norm initial, final = 0.468788 6.37088e-11 Force max component initial, final = 0.291383 4.73033e-11 Final line search alpha, max atom move = 1 4.73033e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 84.52 Neigh | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.16 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.05194 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1808216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808216 -330.47776 -330.47776 84.058668 -219.42662 209.3772 262.22543 -330.47776 0 1808300 -330.4786 -330.4786 -0.40113687 -0.60504985 0.29419094 -0.89255169 -330.4786 0 1808400 -330.47861 -330.47861 -0.63596301 -0.6235776 -0.8645387 -0.41977273 -330.47861 0 1808500 -330.47861 -330.47861 -0.68776058 -0.27487387 -1.1098669 -0.67854093 -330.47861 0 1808600 -330.47861 -330.47861 -0.031712658 -0.029067907 -0.16621503 0.10014496 -330.47861 0 1808700 -330.47861 -330.47861 0.04707903 0.044249589 0.04332764 0.053659862 -330.47861 0 1808800 -330.47861 -330.47861 0.012043871 0.011153072 0.06400935 -0.039030809 -330.47861 0 1808899 -330.47861 -330.47861 0.010453076 0.0049452418 0.011491313 0.014922673 -330.47861 0 Loop time of 0.530831 on 1 procs for 683 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 = -330.477763121 -330.478608368 -330.478608368 Force two-norm initial, final = 0.507494 2.44258e-05 Force max component initial, final = 0.32471 1.84761e-05 Final line search alpha, max atom move = 1 1.84761e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44793 | 0.44793 | 0.44793 | 0.0 | 84.38 Neigh | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.14 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 3.03 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.12 Other | | 0.04937 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808899 -330.43995 -330.43995 95.721387 -183.06155 186.05356 284.17215 -330.43995 0 1808900 -330.44003 -330.44003 -166.6864 -243.26724 -127.89793 -128.89404 -330.44003 0 1809000 -330.44085 -330.44085 4.1215083 2.5349891 4.4956371 5.3338986 -330.44085 0 1809100 -330.44085 -330.44085 -0.40556469 -0.48421582 -0.66489417 -0.067584093 -330.44085 0 1809200 -330.44085 -330.44085 -0.18120258 -0.028141345 -0.21953113 -0.29593525 -330.44085 0 1809300 -330.44085 -330.44085 0.012769087 0.12156671 -0.0057966309 -0.077462822 -330.44085 0 1809400 -330.44085 -330.44085 0.0002440586 0.021939843 -0.044412475 0.023204807 -330.44085 0 1809500 -330.44085 -330.44085 -0.0018267196 -0.01003213 0.043029563 -0.038477592 -330.44085 0 1809600 -330.44085 -330.44085 -0.029444976 -0.026561073 -0.016776112 -0.044997742 -330.44085 0 1809700 -330.44085 -330.44085 0.00064854764 -0.0047245034 0.0014054858 0.0052646605 -330.44085 0 1809800 -330.44085 -330.44085 6.2892958e-05 0.00016475838 2.7623474e-05 -3.7029822e-06 -330.44085 0 1809900 -330.44085 -330.44085 1.6361089e-05 4.0646596e-06 1.6187867e-05 2.883074e-05 -330.44085 0 1809903 -330.44085 -330.44085 -4.4022674e-06 -7.1668521e-06 -5.1014262e-06 -9.3852386e-07 -330.44085 0 Loop time of 0.711531 on 1 procs for 1004 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439945891 -330.440853432 -330.440853432 Force two-norm initial, final = 0.491045 3.0561e-08 Force max component initial, final = 0.351906 8.87791e-09 Final line search alpha, max atom move = 1 8.87791e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60601 | 0.60601 | 0.60601 | 0.0 | 85.17 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 2.52 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.00 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.12 Other | | 0.06514 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809903 -330.40469 -330.40469 95.878753 -121.40051 150.03197 259.0048 -330.40469 0 1810000 -330.40543 -330.40543 -0.42565389 0.30746044 1.540624 -3.1250461 -330.40543 0 1810100 -330.40543 -330.40543 0.50975331 0.59521688 0.45747814 0.47656493 -330.40543 0 1810200 -330.40543 -330.40543 -0.21784729 -0.14814856 -0.17462676 -0.33076655 -330.40543 0 1810300 -330.40543 -330.40543 0.00088539375 0.0046145066 -6.6928394e-05 -0.001891397 -330.40543 0 1810400 -330.40543 -330.40543 4.9131353e-05 9.0410706e-07 0.00010275298 4.3736975e-05 -330.40543 0 1810420 -330.40543 -330.40543 0.0013379943 0.00071660184 0.0022316373 0.0010657437 -330.40543 0 Loop time of 0.420288 on 1 procs for 517 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40468702 -330.405430001 -330.405430001 Force two-norm initial, final = 0.413411 3.19792e-06 Force max component initial, final = 0.320761 2.76373e-06 Final line search alpha, max atom move = 1 2.76373e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34881 | 0.34881 | 0.34881 | 0.0 | 82.99 Neigh | 0.018012 | 0.018012 | 0.018012 | 0.0 | 4.29 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 3.07 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.13 Other | | 0.03996 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1810420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810420 -330.37595 -330.37595 90.643175 -39.472529 108.71275 202.6893 -330.37595 0 1810500 -330.37642 -330.37642 -1.7278091 -3.3622317 -3.1540241 1.3328284 -330.37642 0 1810600 -330.37643 -330.37643 0.024866048 -0.011199277 -0.07946038 0.1652578 -330.37643 0 1810700 -330.37643 -330.37643 0.086170018 0.048151294 0.16226061 0.048098152 -330.37643 0 1810800 -330.37643 -330.37643 0.10277823 0.097544808 0.10945461 0.10133527 -330.37643 0 1810900 -330.37643 -330.37643 0.031512593 0.048085612 0.011974604 0.034477562 -330.37643 0 1811000 -330.37643 -330.37643 -0.0033477931 0.0017737347 -0.0084279027 -0.0033892112 -330.37643 0 1811100 -330.37643 -330.37643 -0.0070485328 -0.026580912 0.0013543167 0.004080997 -330.37643 0 1811200 -330.37643 -330.37643 -0.0010862645 -0.0007831134 -0.0012649007 -0.0012107794 -330.37643 0 Loop time of 0.572635 on 1 procs for 780 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375954232 -330.376426281 -330.376426281 Force two-norm initial, final = 0.301067 2.67933e-06 Force max component initial, final = 0.251036 1.56669e-06 Final line search alpha, max atom move = 1 1.56669e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48305 | 0.48305 | 0.48305 | 0.0 | 84.35 Neigh | 0.019794 | 0.019794 | 0.019794 | 0.0 | 3.46 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 2.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.11 Other | | 0.05187 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811200 -330.35676 -330.35676 66.064757 16.459549 62.226793 119.50793 -330.35676 0 1811300 -330.35695 -330.35695 -3.3876027 1.3604034 -2.8024058 -8.7208057 -330.35695 0 1811400 -330.35695 -330.35695 0.30579762 0.38020834 0.11477793 0.42240661 -330.35695 0 1811500 -330.35695 -330.35695 -0.10403114 -0.29806625 -0.11691369 0.10288651 -330.35695 0 1811600 -330.35695 -330.35695 -0.00053115692 0.000908576 -0.0030836753 0.00058162849 -330.35695 0 1811700 -330.35695 -330.35695 -0.00048898857 -0.001312496 0.0007374359 -0.00089190558 -330.35695 0 1811800 -330.35695 -330.35695 -2.2450779e-06 -5.3968092e-05 -1.4013747e-05 6.1246605e-05 -330.35695 0 1811875 -330.35695 -330.35695 -3.9083841e-11 -2.4116709e-07 7.5697634e-08 1.6535221e-07 -330.35695 0 Loop time of 0.491961 on 1 procs for 675 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 = -330.356760316 -330.356951974 -330.356951974 Force two-norm initial, final = 0.176811 9.58454e-10 Force max component initial, final = 0.148026 2.98732e-10 Final line search alpha, max atom move = 1 2.98732e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 84.98 Neigh | 0.013384 | 0.013384 | 0.013384 | 0.0 | 2.72 Comm | 0.014633 | 0.014633 | 0.014633 | 0.0 | 2.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04518 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1811875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811875 -330.3486 -330.3486 9.8873856 9.0596636 9.4347973 11.167696 -330.3486 0 1811900 -330.34862 -330.34862 -1.4481206 -2.0880638 -1.4472385 -0.80905949 -330.34862 0 1812000 -330.34863 -330.34863 -0.95121713 -0.39761815 -0.67069139 -1.7853419 -330.34863 0 1812100 -330.34863 -330.34863 -0.64616837 0.017769816 -0.36422757 -1.5920473 -330.34863 0 1812200 -330.34863 -330.34863 0.66200898 0.36043794 0.99132139 0.63426762 -330.34863 0 1812300 -330.34863 -330.34863 -0.00023175844 0.010438502 -0.014530055 0.0033962772 -330.34863 0 1812400 -330.34863 -330.34863 0.0009896072 -0.0024544341 -0.0075771189 0.013000375 -330.34863 0 1812412 -330.34863 -330.34863 0.00052845995 -0.0072586883 0.010740027 -0.0018959592 -330.34863 0 Loop time of 0.395036 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348604619 -330.348625564 -330.348625564 Force two-norm initial, final = 0.0284973 1.72414e-05 Force max component initial, final = 0.0138334 1.33039e-05 Final line search alpha, max atom move = 1 1.33039e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 86.55 Neigh | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 0.87 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 2.88 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03773 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1812412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812412 -330.35177 -330.35177 -59.259577 -29.292766 -44.770707 -103.71526 -330.35177 0 1812500 -330.35185 -330.35185 -0.9672324 -0.36816754 -1.3802024 -1.1533273 -330.35185 0 1812600 -330.35186 -330.35186 -0.20321877 -0.57105999 -0.63838131 0.59978498 -330.35186 0 1812700 -330.35186 -330.35186 -0.66639548 -0.46507699 -0.63550616 -0.89860329 -330.35186 0 1812800 -330.35186 -330.35186 0.062767313 0.035224182 0.085858524 0.067219234 -330.35186 0 1812900 -330.35186 -330.35186 -0.00031332523 -0.004656379 0.0032760084 0.00044039491 -330.35186 0 1813000 -330.35186 -330.35186 0.00044581742 0.0019537225 0.00038872314 -0.0010049934 -330.35186 0 1813022 -330.35186 -330.35186 -0.00021187942 0.00020331092 1.3638146e-05 -0.00085258732 -330.35186 0 Loop time of 0.45472 on 1 procs for 610 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 = -330.351774759 -330.35185574 -330.35185574 Force two-norm initial, final = 0.147573 1.1029e-06 Force max component initial, final = 0.128473 1.05611e-06 Final line search alpha, max atom move = 1 1.05611e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38374 | 0.38374 | 0.38374 | 0.0 | 84.39 Neigh | 0.014972 | 0.014972 | 0.014972 | 0.0 | 3.29 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 3.21 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.04073 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813022 -330.36591 -330.36591 -109.74614 -30.200405 -94.069951 -204.96807 -330.36591 0 1813100 -330.36625 -330.36625 -4.2863461 -8.4247774 -3.656537 -0.77772392 -330.36625 0 1813200 -330.36626 -330.36626 -0.64882506 -1.20581 -1.2605827 0.51991759 -330.36626 0 1813300 -330.36626 -330.36626 0.20743939 -0.066341809 0.19328375 0.49537624 -330.36626 0 1813400 -330.36626 -330.36626 0.01673401 0.0084581652 0.077675802 -0.035931938 -330.36626 0 1813487 -330.36626 -330.36626 -0.0011460913 -0.0031124526 -0.0010083783 0.00068255695 -330.36626 0 Loop time of 0.362237 on 1 procs for 465 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 = -330.365907892 -330.366259535 -330.366259535 Force two-norm initial, final = 0.289059 4.31161e-06 Force max component initial, final = 0.253882 3.85479e-06 Final line search alpha, max atom move = 1 3.85479e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30027 | 0.30027 | 0.30027 | 0.0 | 82.89 Neigh | 0.017677 | 0.017677 | 0.017677 | 0.0 | 4.88 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.08 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03264 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813487 -330.38953 -330.38953 -131.2972 27.316165 -136.56921 -284.63855 -330.38953 0 1813500 -330.39013 -330.39013 -45.928304 -68.27193 -25.298389 -44.214593 -330.39013 0 1813600 -330.39024 -330.39024 -6.928446 -12.515209 -1.8554657 -6.4146635 -330.39024 0 1813700 -330.39024 -330.39024 -0.79742222 -0.50888779 -0.72329605 -1.1600828 -330.39024 0 1813800 -330.39024 -330.39024 -0.31200971 -0.20906548 -0.36600699 -0.36095666 -330.39024 0 1813900 -330.39024 -330.39024 0.023084204 -0.016557486 0.05652101 0.029289086 -330.39024 0 1814000 -330.39024 -330.39024 0.0055258429 0.0032920339 0.0016617233 0.011623771 -330.39024 0 1814100 -330.39024 -330.39024 0.00021247424 0.00027060676 0.00029293035 7.3885621e-05 -330.39024 0 1814200 -330.39024 -330.39024 -8.5611114e-05 -0.00091629518 0.00056435255 9.5109287e-05 -330.39024 0 1814300 -330.39024 -330.39024 7.3084863e-09 5.6129726e-09 -1.4442746e-08 3.0755233e-08 -330.39024 0 1814400 -330.39024 -330.39024 -6.9457249e-09 -2.7825491e-08 -1.3205213e-08 2.0193529e-08 -330.39024 0 1814406 -330.39024 -330.39024 -2.276686e-08 -2.5450734e-09 1.2991573e-08 -7.8747079e-08 -330.39024 0 Loop time of 0.718321 on 1 procs for 919 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 = -330.389530797 -330.390241056 -330.390241056 Force two-norm initial, final = 0.402815 9.91106e-11 Force max component initial, final = 0.352528 9.75346e-11 Final line search alpha, max atom move = 1 9.75346e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.609 | 0.609 | 0.609 | 0.0 | 84.78 Neigh | 0.021507 | 0.021507 | 0.021507 | 0.0 | 2.99 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 2.94 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.12 Other | | 0.06565 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1814406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814406 -330.41988 -330.41988 -140.4351 99.957519 -175.16329 -346.09953 -330.41988 0 1814500 -330.42094 -330.42094 -3.4389037 -5.803282 -8.4212981 3.9078688 -330.42094 0 1814600 -330.42095 -330.42095 -1.2574947 -0.23639713 -2.4355768 -1.10051 -330.42095 0 1814700 -330.42095 -330.42095 0.43628165 -0.52231365 0.95002432 0.88113429 -330.42095 0 1814800 -330.42095 -330.42095 0.16201956 -0.27773837 0.55276478 0.21103228 -330.42095 0 1814900 -330.42095 -330.42095 0.10884059 -0.075379252 0.32890985 0.072991158 -330.42095 0 1815000 -330.42095 -330.42095 0.069208097 0.045237593 0.038375028 0.12401167 -330.42095 0 1815100 -330.42095 -330.42095 0.054727408 0.060680783 0.0039843094 0.09951713 -330.42095 0 1815200 -330.42095 -330.42095 6.1712579e-05 0.0011377361 0.00054758837 -0.0015001867 -330.42095 0 1815300 -330.42095 -330.42095 7.3145116e-08 -2.1306936e-07 -1.4112573e-07 5.7363044e-07 -330.42095 0 1815400 -330.42095 -330.42095 2.7500971e-08 -9.0455206e-10 7.633093e-08 7.0765356e-09 -330.42095 0 1815461 -330.42095 -330.42095 2.5319166e-08 1.7658748e-08 2.9673634e-08 2.8625117e-08 -330.42095 0 Loop time of 0.870578 on 1 procs for 1055 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419878877 -330.420946927 -330.420946927 Force two-norm initial, final = 0.507878 5.57722e-11 Force max component initial, final = 0.428595 3.67445e-11 Final line search alpha, max atom move = 1 3.67445e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74518 | 0.74518 | 0.74518 | 0.0 | 85.60 Neigh | 0.023028 | 0.023028 | 0.023028 | 0.0 | 2.65 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 2.81 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.11 Other | | 0.07677 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815461 -330.45344 -330.45344 -147.56856 150.87604 -210.316 -383.26571 -330.45344 0 1815500 -330.45468 -330.45468 -9.8953541 12.835067 -18.822247 -23.698882 -330.45468 0 1815600 -330.45478 -330.45478 -1.7284773 -1.0590468 0.77333577 -4.899721 -330.45478 0 1815700 -330.45478 -330.45478 0.033721491 0.21260965 0.36337754 -0.47482271 -330.45478 0 1815800 -330.45478 -330.45478 -0.12444641 0.01480766 -0.17007339 -0.21807349 -330.45478 0 1815900 -330.45478 -330.45478 -0.095855344 -0.030666303 -0.0088827871 -0.24801694 -330.45478 0 1816000 -330.45478 -330.45478 -0.034941325 -0.045839503 -0.01187314 -0.047111331 -330.45478 0 1816100 -330.45478 -330.45478 -0.057154657 -0.04915527 0.0029373475 -0.12524605 -330.45478 0 1816200 -330.45478 -330.45478 -0.0017375631 -0.0013220898 0.0063513334 -0.010241933 -330.45478 0 1816300 -330.45478 -330.45478 -0.0018450773 -0.0022021324 0.00065686634 -0.0039899659 -330.45478 0 1816397 -330.45478 -330.45478 4.3357191e-05 0.00020305006 -0.00028871136 0.00021573287 -330.45478 0 Loop time of 0.922821 on 1 procs for 936 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45343506 -330.454778933 -330.454778933 Force two-norm initial, final = 0.584635 5.12952e-07 Force max component initial, final = 0.474561 3.57474e-07 Final line search alpha, max atom move = 1 3.57474e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75255 | 0.75255 | 0.75255 | 0.0 | 81.55 Neigh | 0.075631 | 0.075631 | 0.075631 | 0.0 | 8.20 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.57 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.10 Other | | 0.06987 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816397 -330.48598 -330.48598 -139.56439 185.66569 -235.26266 -369.09619 -330.48598 0 1816400 -330.48616 -330.48616 82.997425 -14.429867 145.31402 118.10812 -330.48616 0 1816500 -330.4873 -330.4873 -2.4912601 -11.201598 2.6694962 1.0583211 -330.4873 0 1816600 -330.48731 -330.48731 -1.071083 0.085722073 -1.4851719 -1.8137993 -330.48731 0 1816700 -330.48731 -330.48731 -0.5497226 -0.39398133 -0.73938589 -0.51580059 -330.48731 0 1816800 -330.48731 -330.48731 0.18629359 0.27367085 0.1153264 0.16988353 -330.48731 0 1816900 -330.48731 -330.48731 0.021056494 -0.033954452 -0.00077448258 0.097898416 -330.48731 0 1817000 -330.48731 -330.48731 0.0031355232 0.053225603 -0.030508397 -0.013310637 -330.48731 0 1817100 -330.48731 -330.48731 -0.014979107 -0.0057260042 -0.0038357389 -0.035375579 -330.48731 0 1817200 -330.48731 -330.48731 -0.00023130485 -0.00023883176 -0.00022556102 -0.00022952178 -330.48731 0 1817300 -330.48731 -330.48731 7.6756961e-06 1.0087183e-05 5.4680696e-06 7.4718355e-06 -330.48731 0 1817356 -330.48731 -330.48731 -1.2622192e-06 -1.48263e-06 -1.4625501e-06 -8.4147758e-07 -330.48731 0 Loop time of 0.752154 on 1 procs for 959 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 = -330.485983397 -330.487309966 -330.487309966 Force two-norm initial, final = 0.59908 2.80085e-09 Force max component initial, final = 0.456953 1.8347e-09 Final line search alpha, max atom move = 1 1.8347e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63164 | 0.63164 | 0.63164 | 0.0 | 83.98 Neigh | 0.029799 | 0.029799 | 0.029799 | 0.0 | 3.96 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 3.09 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.11 Other | | 0.06645 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817356 -330.51185 -330.51185 -106.25157 212.9753 -249.34239 -282.38761 -330.51185 0 1817400 -330.51262 -330.51262 10.159638 20.048263 -5.168581 15.599232 -330.51262 0 1817500 -330.51268 -330.51268 3.8610362 8.27194 1.6793313 1.6318374 -330.51268 0 1817600 -330.51268 -330.51268 -0.3417468 0.26077874 -0.85033394 -0.43568519 -330.51268 0 1817700 -330.51268 -330.51268 -0.028933565 0.0099794916 -0.029081359 -0.067698829 -330.51268 0 1817800 -330.51268 -330.51268 4.2872437e-05 2.7582196e-05 3.8976915e-05 6.20582e-05 -330.51268 0 1817900 -330.51268 -330.51268 3.1983906e-07 -6.3368893e-07 1.3306493e-06 2.6255678e-07 -330.51268 0 1817927 -330.51268 -330.51268 -7.9712481e-08 -1.3288388e-08 6.5284876e-08 -2.9113393e-07 -330.51268 0 Loop time of 0.47678 on 1 procs for 571 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 = -330.511848514 -330.512682119 -330.512682119 Force two-norm initial, final = 0.542372 3.93708e-10 Force max component initial, final = 0.349558 3.60438e-10 Final line search alpha, max atom move = 1 3.60438e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38861 | 0.38861 | 0.38861 | 0.0 | 81.51 Neigh | 0.029602 | 0.029602 | 0.029602 | 0.0 | 6.21 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 3.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.11 Other | | 0.04275 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817927 -330.52381 -330.52381 -44.018978 235.27074 -248.54057 -118.7871 -330.52381 0 1818000 -330.52407 -330.52407 -5.5190574 1.2993537 -16.20448 -1.6520456 -330.52407 0 1818100 -330.52407 -330.52407 -0.24060573 -0.45645684 -0.41515583 0.14979549 -330.52407 0 1818200 -330.52408 -330.52408 0.4365175 0.51223606 0.59262592 0.20469054 -330.52408 0 1818300 -330.52408 -330.52408 0.098892197 0.17919855 0.070580228 0.046897814 -330.52408 0 1818400 -330.52408 -330.52408 -0.0021363435 0.010909002 -0.0023718003 -0.014946233 -330.52408 0 1818431 -330.52408 -330.52408 0.033618921 -0.014458275 0.03375392 0.081561117 -330.52408 0 Loop time of 0.427094 on 1 procs for 504 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 = -330.523811171 -330.524075272 -330.524075272 Force two-norm initial, final = 0.450116 0.000111026 Force max component initial, final = 0.307631 0.000100959 Final line search alpha, max atom move = 1 0.000100959 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35618 | 0.35618 | 0.35618 | 0.0 | 83.40 Neigh | 0.014596 | 0.014596 | 0.014596 | 0.0 | 3.42 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 3.11 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.04247 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1818431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818431 -330.51503 -330.51503 38.972006 248.62208 -235.25802 103.55196 -330.51503 0 1818500 -330.51528 -330.51528 -0.2167956 -0.090092857 -0.55973543 -0.00055849527 -330.51528 0 1818600 -330.51528 -330.51528 0.96658581 0.6009377 0.04234949 2.2564702 -330.51528 0 1818700 -330.51528 -330.51528 0.16602542 0.16611115 -0.083013083 0.41497819 -330.51528 0 1818800 -330.51528 -330.51528 -0.044112649 -0.21424097 -0.060818717 0.14272174 -330.51528 0 1818900 -330.51528 -330.51528 -0.11802912 -0.10179431 -0.056341777 -0.19595129 -330.51528 0 1819000 -330.51528 -330.51528 -0.059430956 0.042884252 -0.093700412 -0.12747671 -330.51528 0 1819100 -330.51528 -330.51528 -0.075240953 -0.11000943 -0.17201801 0.056304578 -330.51528 0 1819200 -330.51528 -330.51528 -0.42206898 -0.40691161 -0.33539443 -0.5239009 -330.51528 0 1819300 -330.51528 -330.51528 -0.001038447 0.0014360848 0.0065833203 -0.011134746 -330.51528 0 1819373 -330.51528 -330.51528 0.00017634088 -0.00099254556 -0.00045499767 0.0019765659 -330.51528 0 Loop time of 0.747736 on 1 procs for 942 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 = -330.51502942 -330.515283439 -330.515283439 Force two-norm initial, final = 0.444456 3.73057e-06 Force max component initial, final = 0.307721 2.44627e-06 Final line search alpha, max atom move = 1 2.44627e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64184 | 0.64184 | 0.64184 | 0.0 | 85.84 Neigh | 0.012291 | 0.012291 | 0.012291 | 0.0 | 1.64 Comm | 0.02342 | 0.02342 | 0.02342 | 0.0 | 3.13 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.13 Other | | 0.06908 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 30 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819373 -330.4789 -330.4789 221.61204 318.24508 -207.38915 553.9802 -330.4789 0 1819400 -330.48133 -330.48133 58.171352 105.01186 6.9645953 62.537605 -330.48133 0 1819500 -330.48156 -330.48156 -8.2633602 0.57821722 -17.527611 -7.840687 -330.48156 0 1819600 -330.48157 -330.48157 -0.7998699 -0.35179934 -2.1063371 0.058526723 -330.48157 0 1819700 -330.48157 -330.48157 -0.63598943 -1.0064223 -1.4480369 0.54649093 -330.48157 0 1819800 -330.48157 -330.48157 0.54102672 0.31216168 0.99501735 0.31590113 -330.48157 0 1819900 -330.48157 -330.48157 0.012401279 0.026132794 0.029180191 -0.018109147 -330.48157 0 1820000 -330.48157 -330.48157 0.070640728 0.1185255 0.10992782 -0.016531134 -330.48157 0 1820100 -330.48157 -330.48157 0.040802429 0.025231267 0.050687242 0.046488778 -330.48157 0 1820200 -330.48157 -330.48157 0.013846761 0.012713902 -0.034079038 0.062905419 -330.48157 0 1820300 -330.48157 -330.48157 0.00056196204 0.00038435858 -0.0012711669 0.0025726944 -330.48157 0 1820400 -330.48157 -330.48157 4.6508118e-05 6.7902908e-05 -6.4670745e-05 0.00013629219 -330.48157 0 1820431 -330.48157 -330.48157 -7.3910487e-07 -1.9995579e-06 -1.8952303e-06 1.6774736e-06 -330.48157 0 Loop time of 0.891868 on 1 procs for 1058 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 = -330.478895523 -330.481571483 -330.481571483 Force two-norm initial, final = 0.853924 2.88519e-08 Force max component initial, final = 0.685684 6.93867e-09 Final line search alpha, max atom move = 1 6.93867e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74497 | 0.74497 | 0.74497 | 0.0 | 83.53 Neigh | 0.034755 | 0.034755 | 0.034755 | 0.0 | 3.90 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 3.18 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.15 Other | | 0.08222 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820431 -330.41311 -330.41311 420.17457 359.88455 -167.40275 1068.0419 -330.41311 0 1820500 -330.42134 -330.42134 -19.895062 -14.189625 -17.502889 -27.992673 -330.42134 0 1820600 -330.42143 -330.42143 -1.4224933 -2.6997882 2.3896579 -3.9573497 -330.42143 0 1820700 -330.42143 -330.42143 -1.1075614 0.95079252 -2.0524099 -2.2210668 -330.42143 0 1820800 -330.42143 -330.42143 1.3855254 1.8667852 1.4562391 0.83355184 -330.42143 0 1820900 -330.42143 -330.42143 0.0040771168 0.010177131 -0.033366303 0.035420523 -330.42143 0 1821000 -330.42143 -330.42143 1.0267884e-06 -1.1065063e-05 0.00014939801 -0.00013525258 -330.42143 0 1821092 -330.42143 -330.42143 -4.8044318e-07 -5.3028617e-06 1.8257204e-05 -1.4395672e-05 -330.42143 0 Loop time of 0.540896 on 1 procs for 661 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 = -330.413106409 -330.421434537 -330.421434537 Force two-norm initial, final = 1.45793 6.43419e-08 Force max component initial, final = 1.32217 2.26158e-08 Final line search alpha, max atom move = 1 2.26158e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43229 | 0.43229 | 0.43229 | 0.0 | 79.92 Neigh | 0.045449 | 0.045449 | 0.045449 | 0.0 | 8.40 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 3.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.11 Other | | 0.04533 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 112 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 : 1821092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821092 -330.32767 -330.32767 510.13425 299.59884 -120.05807 1350.862 -330.32767 0 1821100 -330.33661 -330.33661 321.13757 505.52965 137.47126 320.41181 -330.33661 0 1821200 -330.34006 -330.34006 -0.58451247 0.98884953 -4.4450871 1.7027002 -330.34006 0 1821300 -330.34008 -330.34008 -0.99042099 -0.52104961 -0.98967389 -1.4605395 -330.34008 0 1821400 -330.34008 -330.34008 -0.50665537 -1.0807514 -0.86410301 0.4248883 -330.34008 0 1821500 -330.34008 -330.34008 0.13319904 0.44088279 -0.010177017 -0.031108659 -330.34008 0 1821600 -330.34008 -330.34008 0.01511168 0.025635776 0.026580374 -0.0068811097 -330.34008 0 1821660 -330.34008 -330.34008 0.003405412 -0.00014433268 0.0088428388 0.0015177297 -330.34008 0 Loop time of 0.47488 on 1 procs for 568 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.327670906 -330.340083587 -330.340083587 Force two-norm initial, final = 1.78245 1.18739e-05 Force max component initial, final = 1.67278 1.09566e-05 Final line search alpha, max atom move = 1 1.09566e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38326 | 0.38326 | 0.38326 | 0.0 | 80.71 Neigh | 0.034107 | 0.034107 | 0.034107 | 0.0 | 7.18 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 3.00 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.11 Other | | 0.04265 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 1821660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821660 -330.23098 -330.23098 536.08061 209.52756 -75.209013 1473.9233 -330.23098 0 1821700 -330.24493 -330.24493 -30.815229 -48.479347 11.813418 -55.779758 -330.24493 0 1821800 -330.24532 -330.24532 -15.858041 -4.8153965 -20.693457 -22.065269 -330.24532 0 1821900 -330.24533 -330.24533 -0.98013367 -1.6597602 -1.5228183 0.24217744 -330.24533 0 1822000 -330.24533 -330.24533 -0.14667101 -0.14034916 0.037565956 -0.33722984 -330.24533 0 1822100 -330.24533 -330.24533 0.016624741 0.014457706 0.011984884 0.023431633 -330.24533 0 1822147 -330.24533 -330.24533 -0.0031246802 -0.0016867171 0.0014451043 -0.0091324277 -330.24533 0 Loop time of 0.45468 on 1 procs for 487 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 = -330.230981017 -330.245328723 -330.245328723 Force two-norm initial, final = 1.91617 1.2032e-05 Force max component initial, final = 1.8258 1.13086e-05 Final line search alpha, max atom move = 1 1.13086e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 77.89 Neigh | 0.035131 | 0.035131 | 0.035131 | 0.0 | 7.73 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 5.02 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.11 Other | | 0.04199 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822147 -330.13028 -330.13028 541.39372 138.75842 -32.477227 1517.9 -330.13028 0 1822200 -330.14459 -330.14459 8.314479 2.0690132 3.3549971 19.519427 -330.14459 0 1822300 -330.1449 -330.1449 3.3374703 12.237244 -2.4658497 0.24101623 -330.1449 0 1822400 -330.1449 -330.1449 -1.5879973 -0.36580054 -1.8610928 -2.5370987 -330.1449 0 1822500 -330.1449 -330.1449 0.064353872 -0.084683498 -0.43604919 0.7137943 -330.1449 0 1822600 -330.1449 -330.1449 0.054969515 -0.047719907 0.10560327 0.10702518 -330.1449 0 1822700 -330.1449 -330.1449 0.12336589 0.073421118 0.17929305 0.11738351 -330.1449 0 1822710 -330.1449 -330.1449 0.020787866 0.022315184 0.032421681 0.0076267337 -330.1449 0 Loop time of 0.480619 on 1 procs for 563 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 = -330.130283144 -330.144903459 -330.144903459 Force two-norm initial, final = 1.96064 9.11961e-05 Force max component initial, final = 1.88096 4.01943e-05 Final line search alpha, max atom move = 1 4.01943e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38506 | 0.38506 | 0.38506 | 0.0 | 80.12 Neigh | 0.041049 | 0.041049 | 0.041049 | 0.0 | 8.54 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 3.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.10 Other | | 0.03924 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822710 -330.03189 -330.03189 533.96189 95.532949 3.5198602 1502.8329 -330.03189 0 1822800 -330.04573 -330.04573 -39.130805 -19.843562 -45.507313 -52.04154 -330.04573 0 1822900 -330.04578 -330.04578 -0.29122049 -1.8418622 -1.4576551 2.4258558 -330.04578 0 1823000 -330.04578 -330.04578 -0.086199287 -0.043815017 -0.078718807 -0.13606404 -330.04578 0 1823100 -330.04578 -330.04578 -0.052541923 -0.1234162 0.095138854 -0.12934843 -330.04578 0 1823200 -330.04578 -330.04578 -0.090617649 -0.13893725 -0.048608839 -0.084306859 -330.04578 0 1823300 -330.04578 -330.04578 -0.060074911 -0.02396017 -0.092721094 -0.063543471 -330.04578 0 1823400 -330.04578 -330.04578 -0.01213547 -0.0048937837 -0.043233085 0.01172046 -330.04578 0 1823500 -330.04578 -330.04578 -1.2302264e-05 0.00013499613 -0.00022141206 4.9509136e-05 -330.04578 0 1823535 -330.04578 -330.04578 -5.0819515e-05 2.5729252e-05 -0.00010779493 -7.0392871e-05 -330.04578 0 Loop time of 0.749033 on 1 procs for 825 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 = -330.031890149 -330.045779786 -330.045779786 Force two-norm initial, final = 1.93599 1.63673e-07 Force max component initial, final = 1.86301 1.33684e-07 Final line search alpha, max atom move = 1 1.33684e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61608 | 0.61608 | 0.61608 | 0.0 | 82.25 Neigh | 0.03933 | 0.03933 | 0.03933 | 0.0 | 5.25 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 3.08 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.12 Other | | 0.06948 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823535 -329.94082 -329.94082 512.52508 67.439205 31.366396 1438.7696 -329.94082 0 1823600 -329.95294 -329.95294 15.45024 23.189887 2.3627868 20.798047 -329.95294 0 1823700 -329.95308 -329.95308 -5.8827368 -9.3334693 -2.8225886 -5.4921525 -329.95308 0 1823800 -329.95308 -329.95308 1.3792881 1.8253302 2.4817895 -0.16925543 -329.95308 0 1823900 -329.95308 -329.95308 -1.4686524 -1.3435278 -1.6648003 -1.3976292 -329.95308 0 1824000 -329.95308 -329.95308 -0.0078390091 -0.0457893 0.037884235 -0.015611963 -329.95308 0 1824100 -329.95308 -329.95308 -0.0045980274 -0.023771808 0.032289811 -0.022312085 -329.95308 0 1824200 -329.95308 -329.95308 -0.0009503178 -0.0054859754 0.0017619088 0.00087311323 -329.95308 0 1824300 -329.95308 -329.95308 0.00018799996 0.00019584063 0.0001808711 0.00018728814 -329.95308 0 1824400 -329.95308 -329.95308 -1.3738216e-06 -1.2210421e-06 -1.3352981e-06 -1.5651244e-06 -329.95308 0 1824434 -329.95308 -329.95308 5.3934388e-09 5.8485745e-09 5.3090044e-09 5.0227376e-09 -329.95308 0 Loop time of 0.759489 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 = -329.940816015 -329.953084422 -329.953084422 Force two-norm initial, final = 1.85077 2.50963e-11 Force max component initial, final = 1.7843 7.25743e-12 Final line search alpha, max atom move = 1 7.25743e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62625 | 0.62625 | 0.62625 | 0.0 | 82.46 Neigh | 0.035284 | 0.035284 | 0.035284 | 0.0 | 4.65 Comm | 0.023503 | 0.023503 | 0.023503 | 0.0 | 3.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.12 Other | | 0.07333 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824434 -329.85932 -329.85932 456.0192 21.134799 33.863454 1313.0594 -329.85932 0 1824500 -329.86917 -329.86917 0.94752294 0.065009511 6.4759741 -3.6984148 -329.86917 0 1824600 -329.86932 -329.86932 0.85260702 1.6341634 -0.19444267 1.1181003 -329.86932 0 1824700 -329.86932 -329.86932 -0.58915783 0.78073412 -1.2099818 -1.3382258 -329.86932 0 1824800 -329.86932 -329.86932 0.01006838 0.42166674 -0.68310068 0.29163908 -329.86932 0 1824900 -329.86932 -329.86932 -0.00096942479 -0.0012856336 0.0006909071 -0.0023135479 -329.86932 0 1825000 -329.86932 -329.86932 -4.3120266e-06 0.00024512903 -0.00028102434 2.2959231e-05 -329.86932 0 1825100 -329.86932 -329.86932 1.8560356e-06 -2.8867964e-06 4.0183743e-06 4.4365289e-06 -329.86932 0 1825200 -329.86932 -329.86932 8.672203e-08 6.0885482e-08 7.0811375e-08 1.2846923e-07 -329.86932 0 1825231 -329.86932 -329.86932 -2.545878e-08 -2.6492158e-08 -2.5971302e-08 -2.391288e-08 -329.86932 0 Loop time of 0.680968 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85931657 -329.869324898 -329.869324898 Force two-norm initial, final = 1.68696 6.66568e-11 Force max component initial, final = 1.62905 3.2885e-11 Final line search alpha, max atom move = 1 3.2885e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56264 | 0.56264 | 0.56264 | 0.0 | 82.62 Neigh | 0.032286 | 0.032286 | 0.032286 | 0.0 | 4.74 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 3.11 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.12 Other | | 0.06388 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825231 -329.78737 -329.78737 388.84815 -24.942495 28.519762 1162.9672 -329.78737 0 1825300 -329.79499 -329.79499 17.424355 34.115729 13.081553 5.0757836 -329.79499 0 1825400 -329.79509 -329.79509 -0.98373383 -1.7681545 -1.1818023 -0.0012447308 -329.79509 0 1825500 -329.7951 -329.7951 -0.3301701 -0.58760331 0.1350576 -0.53796458 -329.7951 0 1825600 -329.7951 -329.7951 0.29828293 0.072409801 0.69580952 0.12662947 -329.7951 0 1825700 -329.7951 -329.7951 0.24686313 0.018024728 0.062484118 0.66008055 -329.7951 0 1825800 -329.7951 -329.7951 -0.00384954 -0.076349071 0.04140862 0.02339183 -329.7951 0 1825900 -329.7951 -329.7951 -0.075899121 -0.017968761 -0.089317397 -0.1204112 -329.7951 0 1825938 -329.7951 -329.7951 -0.00041227201 0.022618388 0.028820071 -0.052675275 -329.7951 0 Loop time of 0.607777 on 1 procs for 707 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 = -329.787366987 -329.795096116 -329.795096116 Force two-norm initial, final = 1.49383 8.02122e-05 Force max component initial, final = 1.44335 6.53666e-05 Final line search alpha, max atom move = 1 6.53666e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50109 | 0.50109 | 0.50109 | 0.0 | 82.45 Neigh | 0.03007 | 0.03007 | 0.03007 | 0.0 | 4.95 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 3.12 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.12 Other | | 0.05676 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825938 -329.72472 -329.72472 327.40908 -50.887044 29.343501 1003.7708 -329.72472 0 1826000 -329.7303 -329.7303 -14.592638 -31.266652 -34.86157 22.350307 -329.7303 0 1826100 -329.73036 -329.73036 5.6982719 3.0931135 14.727782 -0.72607948 -329.73036 0 1826200 -329.73037 -329.73037 0.5355616 1.1354172 0.35291559 0.118352 -329.73037 0 1826300 -329.73037 -329.73037 0.093316035 0.1255074 0.038346278 0.11609442 -329.73037 0 1826398 -329.73037 -329.73037 0.039021971 0.031343014 0.05384976 0.031873139 -329.73037 0 Loop time of 0.410572 on 1 procs for 460 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 = -329.724724169 -329.730369492 -329.730369492 Force two-norm initial, final = 1.29038 9.5281e-05 Force max component initial, final = 1.24617 6.6869e-05 Final line search alpha, max atom move = 1 6.6869e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32412 | 0.32412 | 0.32412 | 0.0 | 78.94 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 8.13 Comm | 0.013131 | 0.013131 | 0.013131 | 0.0 | 3.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.11 Other | | 0.0394 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 83 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 : 1826398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826398 -329.67133 -329.67133 271.32572 -58.068034 32.919368 839.12583 -329.67133 0 1826400 -329.67176 -329.67176 -10.506186 17.529962 31.166701 -80.215222 -329.67176 0 1826500 -329.67522 -329.67522 8.1559637 13.693274 2.0630634 8.7115533 -329.67522 0 1826600 -329.67524 -329.67524 2.445672 -0.45760695 3.0397177 4.7549052 -329.67524 0 1826700 -329.67524 -329.67524 0.00015976854 0.004640117 -0.00083245583 -0.0033283556 -329.67524 0 1826800 -329.67524 -329.67524 -0.00036915908 0.00016392432 -0.0076348525 0.0063634509 -329.67524 0 1826836 -329.67524 -329.67524 0.0016579784 0.0010424123 0.0023656515 0.0015658713 -329.67524 0 Loop time of 0.393001 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671332608 -329.675244529 -329.675244529 Force two-norm initial, final = 1.07999 3.7574e-06 Force max component initial, final = 1.04204 2.93824e-06 Final line search alpha, max atom move = 1 2.93824e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31114 | 0.31114 | 0.31114 | 0.0 | 79.17 Neigh | 0.032121 | 0.032121 | 0.032121 | 0.0 | 8.17 Comm | 0.012689 | 0.012689 | 0.012689 | 0.0 | 3.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.12 Other | | 0.0365 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826836 -329.62754 -329.62754 214.9616 -51.186718 33.27626 662.79526 -329.62754 0 1826900 -329.63001 -329.63001 8.2530621 13.121687 7.7545351 3.8829637 -329.63001 0 1827000 -329.63005 -329.63005 -0.33647758 -0.26464023 -0.74517978 0.00038727136 -329.63005 0 1827100 -329.63005 -329.63005 -0.88559289 -1.4429427 0.77904494 -1.9928809 -329.63005 0 1827200 -329.63005 -329.63005 0.046834516 0.25990359 -0.22699651 0.10759647 -329.63005 0 1827275 -329.63005 -329.63005 -0.00082370801 -0.0012799353 -0.00041338877 -0.00077779996 -329.63005 0 Loop time of 0.365951 on 1 procs for 439 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 = -329.627542884 -329.630051602 -329.630051602 Force two-norm initial, final = 0.854035 3.08508e-06 Force max component initial, final = 0.823259 1.59027e-06 Final line search alpha, max atom move = 1 1.59027e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29256 | 0.29256 | 0.29256 | 0.0 | 79.95 Neigh | 0.027891 | 0.027891 | 0.027891 | 0.0 | 7.62 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 3.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.13 Other | | 0.03306 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1827275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827275 -329.59389 -329.59389 168.41695 -25.438547 32.616117 498.07329 -329.59389 0 1827300 -329.59523 -329.59523 5.5803106 6.3627085 5.1563983 5.221825 -329.59523 0 1827400 -329.59532 -329.59532 -1.8234704 -3.8335545 -1.1430814 -0.4937753 -329.59532 0 1827500 -329.59532 -329.59532 0.28374744 0.60380712 -0.21984972 0.46728492 -329.59532 0 1827600 -329.59532 -329.59532 0.024420465 0.019234452 0.025235404 0.028791538 -329.59532 0 1827700 -329.59532 -329.59532 0.060795057 0.046039211 0.047060906 0.089285054 -329.59532 0 1827800 -329.59532 -329.59532 0.0038982424 -0.0012563885 0.010863291 0.0020878246 -329.59532 0 1827900 -329.59532 -329.59532 0.0014680402 0.00060389902 0.00071855819 0.0030816635 -329.59532 0 1828000 -329.59532 -329.59532 5.5822319e-06 2.832647e-05 -3.2218633e-05 2.0638859e-05 -329.59532 0 1828100 -329.59532 -329.59532 8.5410314e-07 1.0266547e-06 9.2211509e-07 6.1353964e-07 -329.59532 0 1828200 -329.59532 -329.59532 4.3623165e-09 4.2494509e-09 -4.0993317e-09 1.293683e-08 -329.59532 0 1828235 -329.59532 -329.59532 9.4071987e-09 1.4252245e-08 1.1253714e-08 2.7156373e-09 -329.59532 0 Loop time of 0.849404 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 = -329.593887832 -329.595316724 -329.595316724 Force two-norm initial, final = 0.641371 2.71041e-11 Force max component initial, final = 0.618777 1.77099e-11 Final line search alpha, max atom move = 1 1.77099e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70943 | 0.70943 | 0.70943 | 0.0 | 83.52 Neigh | 0.027983 | 0.027983 | 0.027983 | 0.0 | 3.29 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 3.14 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.12 Other | | 0.08411 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1828235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828235 -329.57119 -329.57119 122.30853 6.4060824 26.421068 334.09844 -329.57119 0 1828300 -329.57183 -329.57183 -1.1529605 0.41764589 -0.80069182 -3.0758355 -329.57183 0 1828400 -329.57184 -329.57184 -0.22012392 -0.12273016 -0.11053008 -0.42711151 -329.57184 0 1828500 -329.57184 -329.57184 -0.089064758 -0.10475338 0.016074293 -0.17851519 -329.57184 0 1828600 -329.57184 -329.57184 -0.034014925 -0.004662517 -0.048739382 -0.048642876 -329.57184 0 1828700 -329.57184 -329.57184 -0.02509695 -0.037084232 0.0034542805 -0.041660898 -329.57184 0 1828800 -329.57184 -329.57184 -0.0040950635 -0.0014946735 -0.0038165698 -0.0069739473 -329.57184 0 1828863 -329.57184 -329.57184 0.0040831206 0.006257273 -0.0015559546 0.0075480435 -329.57184 0 Loop time of 0.619729 on 1 procs for 628 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571186259 -329.571839106 -329.571839106 Force two-norm initial, final = 0.430288 1.24288e-05 Force max component initial, final = 0.415128 9.3787e-06 Final line search alpha, max atom move = 1 9.3787e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.523 | 0.523 | 0.523 | 0.0 | 84.39 Neigh | 0.019035 | 0.019035 | 0.019035 | 0.0 | 3.07 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 2.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.12 Other | | 0.05976 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 1828863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828863 -329.5603 -329.5603 65.83649 17.584178 14.039806 165.88549 -329.5603 0 1828900 -329.56046 -329.56046 -13.081583 -2.3916795 -6.8223032 -30.030766 -329.56046 0 1829000 -329.56047 -329.56047 -1.2932973 -0.28737923 -0.1576984 -3.4348144 -329.56047 0 1829100 -329.56047 -329.56047 -0.055411093 -0.1172327 -0.04865221 -0.00034836822 -329.56047 0 1829200 -329.56047 -329.56047 -0.05130632 -0.11028776 0.0035737901 -0.047204992 -329.56047 0 1829262 -329.56047 -329.56047 -0.0063965115 -0.0086176217 -0.0097814407 -0.00079047201 -329.56047 0 Loop time of 0.520374 on 1 procs for 399 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 = -329.560297999 -329.560468204 -329.560468204 Force two-norm initial, final = 0.215238 1.70126e-05 Force max component initial, final = 0.206141 1.21558e-05 Final line search alpha, max atom move = 1 1.21558e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43796 | 0.43796 | 0.43796 | 0.0 | 84.16 Neigh | 0.010333 | 0.010333 | 0.010333 | 0.0 | 1.99 Comm | 0.010371 | 0.010371 | 0.010371 | 0.0 | 1.99 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.08 Other | | 0.06121 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1829262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829262 -329.56166 -329.56166 -6.5248515 -1.4152972 -2.6486425 -15.510615 -329.56166 0 1829300 -329.56167 -329.56167 -0.74287974 -0.91582197 0.071965062 -1.3847823 -329.56167 0 1829400 -329.56167 -329.56167 0.50885166 0.51152714 0.93317695 0.081850892 -329.56167 0 1829500 -329.56167 -329.56167 0.081784026 0.18638489 0.0019022171 0.057064974 -329.56167 0 1829510 -329.56167 -329.56167 0.0091039172 0.0069405727 0.006092817 0.014278362 -329.56167 0 Loop time of 0.426743 on 1 procs for 248 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 = -329.561658266 -329.561674563 -329.561674563 Force two-norm initial, final = 0.0258982 3.22278e-05 Force max component initial, final = 0.0192757 1.77443e-05 Final line search alpha, max atom move = 1 1.77443e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36061 | 0.36061 | 0.36061 | 0.0 | 84.50 Neigh | 0.021584 | 0.021584 | 0.021584 | 0.0 | 5.06 Comm | 0.0066311 | 0.0066311 | 0.0066311 | 0.0 | 1.55 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.07 Other | | 0.03756 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1829510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829510 -329.5752 -329.5752 -74.984158 -17.622986 -19.346728 -187.98276 -329.5752 0 1829600 -329.57542 -329.57542 -4.2259304 -7.074959 0.28486634 -5.8876986 -329.57542 0 1829700 -329.57542 -329.57542 -0.38455597 -0.059498047 -0.13894462 -0.95522524 -329.57542 0 1829800 -329.57542 -329.57542 -0.15445399 -0.13387326 -0.34495035 0.015461628 -329.57542 0 1829900 -329.57542 -329.57542 0.080002433 -0.13997524 0.2005629 0.17941963 -329.57542 0 1830000 -329.57542 -329.57542 0.026791424 0.022921531 0.013584088 0.043868652 -329.57542 0 1830100 -329.57542 -329.57542 0.039756504 -0.00099842727 0.11381971 0.0064482277 -329.57542 0 1830200 -329.57542 -329.57542 0.0028923317 0.0029500669 0.004450863 0.0012760651 -329.57542 0 1830210 -329.57542 -329.57542 0.0076924012 0.0013740728 0.016043651 0.0056594795 -329.57542 0 Loop time of 1.12592 on 1 procs for 700 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 = -329.575195111 -329.575422401 -329.575422401 Force two-norm initial, final = 0.243895 2.5163e-05 Force max component initial, final = 0.233613 1.99368e-05 Final line search alpha, max atom move = 1 1.99368e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99234 | 0.99234 | 0.99234 | 0.0 | 88.14 Neigh | 0.027657 | 0.027657 | 0.027657 | 0.0 | 2.46 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 1.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.0878 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1830210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830210 -329.60043 -329.60043 -127.09591 -3.6812165 -32.082078 -345.52445 -329.60043 0 1830300 -329.60117 -329.60117 -1.636334 0.022942486 -2.0820452 -2.8498994 -329.60117 0 1830400 -329.60118 -329.60118 0.32571985 0.75498044 -0.2935916 0.51577071 -329.60118 0 1830500 -329.60118 -329.60118 0.14024212 0.41266897 -0.01795418 0.026011563 -329.60118 0 1830600 -329.60118 -329.60118 0.088199763 0.058908469 0.11967392 0.086016903 -329.60118 0 1830700 -329.60118 -329.60118 0.032442481 0.032455828 -0.0054257132 0.070297327 -329.60118 0 1830800 -329.60118 -329.60118 0.022890646 0.04486102 0.024342273 -0.00053135597 -329.60118 0 1830900 -329.60118 -329.60118 0.017461703 0.016220507 0.0026276675 0.033536936 -329.60118 0 1831000 -329.60118 -329.60118 -0.0025170615 -0.00072149908 -0.0065604817 -0.00026920378 -329.60118 0 1831100 -329.60118 -329.60118 -0.00049971504 -0.0013491165 1.062039e-05 -0.00016064905 -329.60118 0 1831117 -329.60118 -329.60118 0.00058945378 0.0013698354 -0.00039318616 0.00079171207 -329.60118 0 Loop time of 1.44976 on 1 procs for 907 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 = -329.60042808 -329.601176839 -329.601176839 Force two-norm initial, final = 0.445517 2.10614e-06 Force max component initial, final = 0.429365 1.70198e-06 Final line search alpha, max atom move = 1 1.70198e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 85.63 Neigh | 0.039289 | 0.039289 | 0.039289 | 0.0 | 2.71 Comm | 0.038289 | 0.038289 | 0.038289 | 0.0 | 2.64 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1296 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831117 -329.63658 -329.63658 -167.86084 26.112395 -37.815918 -491.87899 -329.63658 0 1831200 -329.63812 -329.63812 36.345682 19.317558 55.618398 34.10109 -329.63812 0 1831300 -329.63813 -329.63813 -0.29677136 -0.29230626 -0.32068396 -0.27732386 -329.63813 0 1831400 -329.63813 -329.63813 -0.26885958 -0.33906923 -0.23386446 -0.23364504 -329.63813 0 1831500 -329.63813 -329.63813 0.26725173 0.0091074847 0.37969504 0.41295266 -329.63813 0 1831597 -329.63813 -329.63813 -0.05007138 -0.0327196 -0.087574905 -0.029919636 -329.63813 0 Loop time of 0.81394 on 1 procs for 480 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636583245 -329.638127633 -329.638127633 Force two-norm initial, final = 0.634066 0.000125157 Force max component initial, final = 0.61116 0.000108799 Final line search alpha, max atom move = 1 0.000108799 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65913 | 0.65913 | 0.65913 | 0.0 | 80.98 Neigh | 0.05936 | 0.05936 | 0.05936 | 0.0 | 7.29 Comm | 0.026315 | 0.026315 | 0.026315 | 0.0 | 3.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.06854 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831597 -329.68308 -329.68308 -207.79005 46.967645 -36.830055 -633.50773 -329.68308 0 1831600 -329.6834 -329.6834 152.84941 5.8645908 72.602759 380.08087 -329.6834 0 1831700 -329.68569 -329.68569 0.10815528 0.58773679 -0.23230402 -0.030966921 -329.68569 0 1831800 -329.68569 -329.68569 0.3606611 -0.11800115 0.30702821 0.89295624 -329.68569 0 1831900 -329.68569 -329.68569 0.095011378 -0.14742971 0.24180347 0.19066038 -329.68569 0 1832000 -329.68569 -329.68569 -0.030774964 0.013462364 -0.052828172 -0.052959083 -329.68569 0 1832100 -329.68569 -329.68569 -6.890933e-05 0.0091061344 -0.0019782464 -0.0073346159 -329.68569 0 1832169 -329.68569 -329.68569 0.00053861843 0.00024108891 0.0012089616 0.00016580476 -329.68569 0 Loop time of 0.631104 on 1 procs for 572 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 = -329.683075572 -329.685690765 -329.685690765 Force two-norm initial, final = 0.816447 2.07234e-06 Force max component initial, final = 0.787007 1.50166e-06 Final line search alpha, max atom move = 1 1.50166e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53532 | 0.53532 | 0.53532 | 0.0 | 84.82 Neigh | 0.030649 | 0.030649 | 0.030649 | 0.0 | 4.86 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.57 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.10 Other | | 0.04819 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832169 -329.73973 -329.73973 -252.39715 50.774425 -31.877264 -776.08862 -329.73973 0 1832200 -329.74354 -329.74354 -69.824143 -77.764604 -120.21643 -11.491393 -329.74354 0 1832300 -329.7437 -329.7437 -18.120218 -1.1306198 6.6402047 -59.870238 -329.7437 0 1832400 -329.74372 -329.74372 -0.6382759 -0.38274122 -0.76945537 -0.76263113 -329.74372 0 1832500 -329.74372 -329.74372 -0.36222714 -0.40688835 -0.23935532 -0.44043776 -329.74372 0 1832600 -329.74372 -329.74372 -0.00034682509 0.0012243759 -0.0083239291 0.0060590779 -329.74372 0 1832700 -329.74372 -329.74372 0.00020756646 0.00061643379 0.00038988362 -0.00038361803 -329.74372 0 1832800 -329.74372 -329.74372 -8.0106034e-05 -7.8528782e-05 -5.5076018e-05 -0.0001067133 -329.74372 0 1832900 -329.74372 -329.74372 3.9495991e-08 1.1154509e-07 5.3060445e-08 -4.6117566e-08 -329.74372 0 1833000 -329.74372 -329.74372 2.3146074e-08 3.097555e-08 2.1194098e-08 1.7268573e-08 -329.74372 0 1833048 -329.74372 -329.74372 5.9397898e-09 -8.6082724e-09 2.3896932e-08 2.53071e-09 -329.74372 0 Loop time of 1.23767 on 1 procs for 879 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 = -329.739729362 -329.743721921 -329.743721921 Force two-norm initial, final = 0.99837 3.19284e-11 Force max component initial, final = 0.963939 2.9675e-11 Final line search alpha, max atom move = 1 2.9675e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 84.83 Neigh | 0.098071 | 0.098071 | 0.098071 | 0.0 | 7.92 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 1.87 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.06551 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833048 -329.80676 -329.80676 -304.58344 35.420389 -29.967546 -919.20316 -329.80676 0 1833100 -329.81228 -329.81228 -46.736101 -63.637243 -34.121203 -42.449857 -329.81228 0 1833200 -329.81243 -329.81243 -1.4103956 -2.8859599 1.1083678 -2.4535948 -329.81243 0 1833300 -329.81243 -329.81243 0.40336562 0.74298357 -0.14041905 0.60753235 -329.81243 0 1833400 -329.81243 -329.81243 0.05972107 0.18963575 -0.29819546 0.28772292 -329.81243 0 1833500 -329.81243 -329.81243 -0.0086840949 -0.0037008718 -0.010937598 -0.011413815 -329.81243 0 1833600 -329.81243 -329.81243 -0.00082282472 -0.00016021527 -0.0019314754 -0.0003767835 -329.81243 0 1833623 -329.81243 -329.81243 0.001989829 0.0013616367 0.0034454142 0.001162436 -329.81243 0 Loop time of 0.468491 on 1 procs for 575 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.806758175 -329.812428937 -329.812428937 Force two-norm initial, final = 1.17994 4.83065e-06 Force max component initial, final = 1.14142 4.27719e-06 Final line search alpha, max atom move = 1 4.27719e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37485 | 0.37485 | 0.37485 | 0.0 | 80.01 Neigh | 0.035266 | 0.035266 | 0.035266 | 0.0 | 7.53 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 3.28 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.12 Other | | 0.04236 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 92 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 : 1833623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833623 -329.88463 -329.88463 -355.26279 8.1072384 -28.135594 -1045.76 -329.88463 0 1833700 -329.89212 -329.89212 -10.474607 6.4825248 -25.518985 -12.387361 -329.89212 0 1833800 -329.89222 -329.89222 -1.3480508 0.3550818 -2.4015744 -1.9976599 -329.89222 0 1833900 -329.89223 -329.89223 0.28689472 -0.069914271 0.046734436 0.88386399 -329.89223 0 1834000 -329.89223 -329.89223 0.0016141207 0.015583116 -0.049567532 0.038826778 -329.89223 0 1834100 -329.89223 -329.89223 0.0051608059 0.0043725627 -0.012733138 0.023842993 -329.89223 0 1834200 -329.89223 -329.89223 -0.0012545883 -0.0015724016 -0.00065606964 -0.0015352938 -329.89223 0 1834300 -329.89223 -329.89223 3.5220137e-05 5.0169181e-05 4.3897462e-05 1.1593767e-05 -329.89223 0 1834400 -329.89223 -329.89223 4.9071072e-07 4.8609219e-07 4.8320505e-07 5.0283491e-07 -329.89223 0 1834451 -329.89223 -329.89223 -1.932823e-08 -1.5637531e-08 1.0677831e-09 -4.3414942e-08 -329.89223 0 Loop time of 0.765602 on 1 procs for 828 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 = -329.884627627 -329.892226545 -329.892226545 Force two-norm initial, final = 1.34153 5.76547e-11 Force max component initial, final = 1.29819 5.39025e-11 Final line search alpha, max atom move = 1 5.39025e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62149 | 0.62149 | 0.62149 | 0.0 | 81.18 Neigh | 0.036942 | 0.036942 | 0.036942 | 0.0 | 4.83 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 2.66 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.08586 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834451 -329.97363 -329.97363 -399.94867 -27.971876 -27.725852 -1144.1483 -329.97363 0 1834500 -329.98281 -329.98281 21.420779 23.332276 5.9664398 34.963623 -329.98281 0 1834600 -329.98308 -329.98308 -29.38219 -11.203592 -46.152255 -30.790723 -329.98308 0 1834700 -329.98309 -329.98309 -0.30696546 -0.56271296 -0.39090809 0.032724672 -329.98309 0 1834800 -329.98309 -329.98309 -0.28135771 0.045353514 -0.28846278 -0.60096386 -329.98309 0 1834900 -329.98309 -329.98309 0.011770103 0.010144592 0.030226084 -0.0050603669 -329.98309 0 1835000 -329.98309 -329.98309 -0.00078702194 -0.010870676 -0.01374624 0.02225585 -329.98309 0 1835084 -329.98309 -329.98309 0.00032187498 3.938874e-05 0.0003058538 0.00062038239 -329.98309 0 Loop time of 1.04646 on 1 procs for 633 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.973631624 -329.983091468 -329.983091468 Force two-norm initial, final = 1.46943 1.76708e-06 Force max component initial, final = 1.41985 7.70001e-07 Final line search alpha, max atom move = 1 7.70001e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8657 | 0.8657 | 0.8657 | 0.0 | 82.73 Neigh | 0.09903 | 0.09903 | 0.09903 | 0.0 | 9.46 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 1.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.06439 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835084 -330.07254 -330.07254 -429.63368 -61.82023 -23.014457 -1204.0664 -330.07254 0 1835100 -330.08241 -330.08241 -101.90369 59.744216 -271.88767 -93.567627 -330.08241 0 1835200 -330.08352 -330.08352 0.28061246 0.046172481 -0.76740032 1.5630652 -330.08352 0 1835300 -330.08353 -330.08353 0.35092016 0.70099091 0.8157705 -0.46400092 -330.08353 0 1835400 -330.08353 -330.08353 0.57531321 1.0490009 -0.59244023 1.2693789 -330.08353 0 1835500 -330.08353 -330.08353 0.18733415 0.25345676 0.48933931 -0.18079363 -330.08353 0 1835600 -330.08353 -330.08353 0.097621456 0.2356203 0.15638359 -0.099139525 -330.08353 0 1835700 -330.08353 -330.08353 0.16528988 0.36435307 0.038630749 0.092885831 -330.08353 0 1835800 -330.08353 -330.08353 7.2486842e-05 0.00018514615 -3.5697682e-05 6.8012061e-05 -330.08353 0 1835900 -330.08353 -330.08353 8.4000128e-07 8.1027176e-07 8.1775608e-07 8.9197602e-07 -330.08353 0 1835946 -330.08353 -330.08353 2.9434999e-07 1.3321616e-07 2.1871811e-07 5.3111569e-07 -330.08353 0 Loop time of 1.33583 on 1 procs for 862 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 = -330.072541343 -330.083530043 -330.083530043 Force two-norm initial, final = 1.54991 7.38761e-10 Force max component initial, final = 1.49365 6.58979e-10 Final line search alpha, max atom move = 1 6.58979e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 78.14 Neigh | 0.092612 | 0.092612 | 0.092612 | 0.0 | 6.93 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 3.99 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.145 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835946 -330.17776 -330.17776 -430.2539 -80.511363 -0.022969609 -1210.2274 -330.17776 0 1836000 -330.18915 -330.18915 15.341118 40.601736 -20.993982 26.415599 -330.18915 0 1836100 -330.18948 -330.18948 11.871804 38.043075 17.284302 -19.711966 -330.18948 0 1836200 -330.18953 -330.18953 2.8442687 0.49717992 2.5718275 5.4637986 -330.18953 0 1836300 -330.18953 -330.18953 -7.8759442 -10.394511 -2.4243467 -10.808975 -330.18953 0 1836400 -330.18953 -330.18953 -1.0423178 -0.85322043 -0.91887294 -1.3548602 -330.18953 0 1836500 -330.18953 -330.18953 -0.037092517 0.10462685 -0.085032707 -0.1308717 -330.18953 0 1836600 -330.18953 -330.18953 -0.093542409 -0.10801705 -0.075179433 -0.097430742 -330.18953 0 1836700 -330.18953 -330.18953 -4.8457188e-06 0.00047078143 -0.0003326384 -0.00015268019 -330.18953 0 1836740 -330.18953 -330.18953 1.1263899e-06 -6.02724e-07 1.4203399e-06 2.5615538e-06 -330.18953 0 Loop time of 1.02279 on 1 procs for 794 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 = -330.177758436 -330.189534453 -330.189534453 Force two-norm initial, final = 1.56145 1.10861e-08 Force max component initial, final = 1.50072 3.77684e-09 Final line search alpha, max atom move = 1 3.77684e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81796 | 0.81796 | 0.81796 | 0.0 | 79.97 Neigh | 0.070161 | 0.070161 | 0.070161 | 0.0 | 6.86 Comm | 0.048734 | 0.048734 | 0.048734 | 0.0 | 4.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.08 Other | | 0.08497 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 204 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836740 -330.28297 -330.28297 -406.05169 -98.06442 39.252809 -1159.3435 -330.28297 0 1836800 -330.2944 -330.2944 -16.570757 -19.79812 -13.160892 -16.753258 -330.2944 0 1836900 -330.29463 -330.29463 17.53623 26.406578 11.20425 14.997862 -330.29463 0 1837000 -330.29464 -330.29464 1.3210959 0.49859105 1.196807 2.2678896 -330.29464 0 1837100 -330.29464 -330.29464 0.14162095 0.25233567 0.67221699 -0.49968981 -330.29464 0 1837200 -330.29464 -330.29464 -0.089351517 -0.23296836 -0.022180887 -0.012905305 -330.29464 0 1837300 -330.29464 -330.29464 -0.2439873 -0.30394697 -0.37970609 -0.048308841 -330.29464 0 1837400 -330.29464 -330.29464 -0.058091284 -0.04383466 -0.15028332 0.019844127 -330.29464 0 1837500 -330.29464 -330.29464 0.00015014417 0.0024102542 -0.00053134865 -0.001428473 -330.29464 0 1837600 -330.29464 -330.29464 2.6732561e-05 0.00010087471 -9.2277858e-06 -1.1449236e-05 -330.29464 0 1837700 -330.29464 -330.29464 4.7014951e-06 -4.0278826e-06 6.6339124e-06 1.1498456e-05 -330.29464 0 1837800 -330.29464 -330.29464 -1.5716242e-08 -1.1318167e-05 3.1976827e-06 8.0733356e-06 -330.29464 0 1837900 -330.29464 -330.29464 -1.0046214e-09 5.6449023e-09 -2.974194e-09 -5.6845725e-09 -330.29464 0 1837959 -330.29464 -330.29464 3.6657348e-09 1.4717477e-08 -1.364073e-08 9.9204568e-09 -330.29464 0 Loop time of 1.11016 on 1 procs for 1219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282969583 -330.294641227 -330.294641227 Force two-norm initial, final = 1.501 2.82224e-11 Force max component initial, final = 1.4371 1.82336e-11 Final line search alpha, max atom move = 1 1.82336e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91443 | 0.91443 | 0.91443 | 0.0 | 82.37 Neigh | 0.047392 | 0.047392 | 0.047392 | 0.0 | 4.27 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 3.16 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.12 Other | | 0.1116 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837959 -330.38039 -330.38039 -367.90322 -135.35907 78.626542 -1046.9771 -330.38039 0 1838000 -330.39034 -330.39034 17.103442 -79.049175 63.81576 66.543741 -330.39034 0 1838100 -330.3908 -330.3908 -13.968011 -23.597692 10.011463 -28.317803 -330.3908 0 1838200 -330.39081 -330.39081 0.55569216 0.36340497 0.48445205 0.81921948 -330.39081 0 1838300 -330.39081 -330.39081 0.33860886 0.12650307 0.26294234 0.62638118 -330.39081 0 1838400 -330.39081 -330.39081 -0.52364117 -0.70703662 -0.83067835 -0.033208523 -330.39081 0 1838500 -330.39081 -330.39081 -0.068500568 -0.015988584 -0.076109496 -0.11340362 -330.39081 0 1838600 -330.39081 -330.39081 -0.0072508509 -0.014661748 -0.0027618882 -0.0043289171 -330.39081 0 1838700 -330.39081 -330.39081 0.00015037038 0.00012696645 -0.0002447084 0.0005688531 -330.39081 0 1838800 -330.39081 -330.39081 4.8709153e-06 4.0069893e-06 4.5031976e-06 6.102559e-06 -330.39081 0 1838900 -330.39081 -330.39081 7.4234112e-10 -4.2592596e-10 1.4715988e-09 1.1813505e-09 -330.39081 0 1838966 -330.39081 -330.39081 6.9434542e-10 -2.3833345e-09 -1.0671514e-08 1.5137885e-08 -330.39081 0 Loop time of 1.71015 on 1 procs for 1007 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 = -330.380391208 -330.390809209 -330.390809209 Force two-norm initial, final = 1.36618 2.32495e-11 Force max component initial, final = 1.2974 1.87647e-11 Final line search alpha, max atom move = 1 1.87647e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 84.13 Neigh | 0.06136 | 0.06136 | 0.06136 | 0.0 | 3.59 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 3.26 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.07 Other | | 0.153 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838966 -330.46176 -330.46176 -302.9485 -178.09755 117.667 -848.41496 -330.46176 0 1839000 -330.46906 -330.46906 34.735133 61.434698 15.347795 27.422907 -330.46906 0 1839100 -330.46949 -330.46949 0.84975794 2.9495185 2.203316 -2.6035606 -330.46949 0 1839200 -330.46949 -330.46949 1.0918853 0.23851678 0.36620965 2.6709295 -330.46949 0 1839300 -330.46949 -330.46949 0.64020662 1.2578266 0.81629479 -0.15350155 -330.46949 0 1839400 -330.46949 -330.46949 0.36120861 0.70246714 0.33386319 0.047295488 -330.46949 0 1839500 -330.46949 -330.46949 0.16583207 0.097304449 0.38769964 0.012492125 -330.46949 0 1839600 -330.46949 -330.46949 0.048363304 0.13882463 -0.0095359552 0.015801241 -330.46949 0 1839700 -330.46949 -330.46949 -0.0086206589 -0.018132335 -0.0016216304 -0.0061080115 -330.46949 0 1839706 -330.46949 -330.46949 -0.00018403538 0.00058240214 -0.0012827758 0.00014826746 -330.46949 0 Loop time of 1.28732 on 1 procs for 740 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 = -330.461763686 -330.469491999 -330.469491999 Force two-norm initial, final = 1.12905 7.07672e-06 Force max component initial, final = 1.05104 1.91897e-06 Final line search alpha, max atom move = 1 1.91897e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94902 | 0.94902 | 0.94902 | 0.0 | 73.72 Neigh | 0.12636 | 0.12636 | 0.12636 | 0.0 | 9.82 Comm | 0.020741 | 0.020741 | 0.020741 | 0.0 | 1.61 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1903 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1839706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839706 -330.51974 -330.51974 -190.76531 -192.88428 159.55582 -538.96746 -330.51974 0 1839800 -330.52344 -330.52344 1.2774846 -13.779474 -7.9808099 25.592738 -330.52344 0 1839900 -330.52348 -330.52348 -1.3444643 -2.3643757 -1.6912577 0.022240517 -330.52348 0 1840000 -330.52348 -330.52348 -1.120376 -2.0967839 -1.7238627 0.45951864 -330.52348 0 1840100 -330.52349 -330.52349 -0.51516046 -1.0133984 -0.5785209 0.046437946 -330.52349 0 1840200 -330.52349 -330.52349 -0.069419596 0.099326425 -0.18677026 -0.12081496 -330.52349 0 1840300 -330.52349 -330.52349 -0.11177686 0.02712214 -0.12990642 -0.23254631 -330.52349 0 1840400 -330.52349 -330.52349 -0.04834483 -0.11360697 -0.081682456 0.050254939 -330.52349 0 1840500 -330.52349 -330.52349 0.028510875 0.019905459 0.025970495 0.03965667 -330.52349 0 1840527 -330.52349 -330.52349 -0.0068425384 -0.0025947573 0.00042784754 -0.018360705 -330.52349 0 Loop time of 1.12318 on 1 procs for 821 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 = -330.519735276 -330.523485716 -330.523485716 Force two-norm initial, final = 0.765074 2.30603e-05 Force max component initial, final = 0.667518 2.27453e-05 Final line search alpha, max atom move = 1 2.27453e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91838 | 0.91838 | 0.91838 | 0.0 | 81.77 Neigh | 0.089015 | 0.089015 | 0.089015 | 0.0 | 7.93 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.05 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.07 Other | | 0.09178 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 112 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 : 1840527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840527 -330.55028 -330.55028 -70.364595 -189.34792 193.31141 -215.05728 -330.55028 0 1840600 -330.55102 -330.55102 -13.271831 -18.859132 -6.4677504 -14.48861 -330.55102 0 1840700 -330.55103 -330.55103 -2.3140067 -3.1706379 -3.8810544 0.10967222 -330.55103 0 1840800 -330.55103 -330.55103 -1.2941734 -1.4814353 -0.11736648 -2.2837184 -330.55103 0 1840900 -330.55104 -330.55104 -0.29773497 -1.2854497 1.9242343 -1.5319895 -330.55104 0 1841000 -330.55104 -330.55104 0.1405786 0.011867735 0.23303313 0.17683494 -330.55104 0 1841100 -330.55104 -330.55104 0.13664702 -0.017228954 0.27034259 0.15682742 -330.55104 0 1841200 -330.55104 -330.55104 0.11627279 0.011352176 0.066041288 0.27142489 -330.55104 0 1841300 -330.55104 -330.55104 -0.010782294 -0.012913581 -0.0074080223 -0.012025279 -330.55104 0 1841400 -330.55104 -330.55104 3.139901e-07 6.3497651e-06 7.2456059e-06 -1.2653401e-05 -330.55104 0 1841500 -330.55104 -330.55104 3.7253759e-08 1.0930059e-07 2.2674472e-08 -2.0213788e-08 -330.55104 0 1841522 -330.55104 -330.55104 -1.3905454e-09 6.3501776e-09 4.9713098e-09 -1.5493124e-08 -330.55104 0 Loop time of 1.44824 on 1 procs for 995 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 = -330.55028416 -330.55103573 -330.55103573 Force two-norm initial, final = 0.437267 3.8381e-11 Force max component initial, final = 0.266305 1.91872e-11 Final line search alpha, max atom move = 1 1.91872e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 87.50 Neigh | 0.016644 | 0.016644 | 0.016644 | 0.0 | 1.15 Comm | 0.036712 | 0.036712 | 0.036712 | 0.0 | 2.53 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1264 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1841522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841522 -330.55533 -330.55533 -7.5946623 -210.86816 214.65133 -26.567158 -330.55533 0 1841600 -330.55544 -330.55544 -1.6623277 -2.1677561 -0.88114127 -1.9380857 -330.55544 0 1841700 -330.55544 -330.55544 -0.30183276 -0.057889041 -0.079837315 -0.76777191 -330.55544 0 1841800 -330.55544 -330.55544 0.15377703 0.15626108 0.1257796 0.1792904 -330.55544 0 1841900 -330.55544 -330.55544 0.014644162 -0.040273438 0.10749407 -0.023288142 -330.55544 0 1842000 -330.55544 -330.55544 0.0076902237 0.0089889007 0.01166632 0.0024154499 -330.55544 0 1842100 -330.55544 -330.55544 0.00019348361 -0.00068577186 0.00077316657 0.00049305613 -330.55544 0 1842200 -330.55544 -330.55544 8.0799894e-05 4.4401696e-05 7.271712e-05 0.00012528087 -330.55544 0 1842300 -330.55544 -330.55544 -7.3190758e-08 -8.7388247e-08 8.1374627e-09 -1.4032149e-07 -330.55544 0 1842345 -330.55544 -330.55544 1.8853012e-09 -2.9528271e-09 -1.9528247e-10 8.8040133e-09 -330.55544 0 Loop time of 0.982048 on 1 procs for 823 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 = -330.555330715 -330.555436959 -330.555436959 Force two-norm initial, final = 0.374492 1.18912e-11 Force max component initial, final = 0.265784 1.09014e-11 Final line search alpha, max atom move = 1 1.09014e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8509 | 0.8509 | 0.8509 | 0.0 | 86.65 Neigh | 0.024994 | 0.024994 | 0.024994 | 0.0 | 2.55 Comm | 0.020718 | 0.020718 | 0.020718 | 0.0 | 2.11 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.08439 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842345 -330.54077 -330.54077 26.891167 -232.26617 220.55239 92.387281 -330.54077 0 1842400 -330.54098 -330.54098 1.5648774 2.6266635 0.16120811 1.9067607 -330.54098 0 1842500 -330.54098 -330.54098 -0.52833202 -1.0568112 -0.15700131 -0.37118355 -330.54098 0 1842600 -330.54098 -330.54098 -0.50509015 -0.73583156 -0.8586557 0.079216821 -330.54098 0 1842700 -330.54098 -330.54098 -0.049273753 0.084584172 -0.044184003 -0.18822143 -330.54098 0 1842800 -330.54098 -330.54098 -0.033429494 0.070224369 -0.067597473 -0.10291538 -330.54098 0 1842900 -330.54098 -330.54098 -0.00029534248 4.5751176e-06 -0.00065755514 -0.00023304743 -330.54098 0 1843000 -330.54098 -330.54098 -2.1326738e-05 -6.7625772e-05 8.0998853e-05 -7.7353296e-05 -330.54098 0 1843051 -330.54098 -330.54098 -5.5971471e-05 -5.5116077e-05 -5.6608947e-05 -5.6189389e-05 -330.54098 0 Loop time of 1.16326 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 = energy tolerance Energy initial, next-to-last, final = -330.540769249 -330.540983653 -330.540983653 Force two-norm initial, final = 0.414658 1.20175e-07 Force max component initial, final = 0.287593 7.00751e-08 Final line search alpha, max atom move = 1 7.00751e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97318 | 0.97318 | 0.97318 | 0.0 | 83.66 Neigh | 0.0036154 | 0.0036154 | 0.0036154 | 0.0 | 0.31 Comm | 0.096254 | 0.096254 | 0.096254 | 0.0 | 8.27 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.08919 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1843051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843051 -330.54493 -330.54493 -7.8027665 -1.3056249 4.2927811 -26.395456 -330.54493 0 1843100 -330.54494 -330.54494 -4.1420091 -1.7557488 -4.8187634 -5.8515153 -330.54494 0 1843200 -330.54494 -330.54494 0.22251761 0.65951536 -0.10027161 0.10830909 -330.54494 0 1843300 -330.54494 -330.54494 0.29348117 0.41703632 -0.18681364 0.65022083 -330.54494 0 1843400 -330.54494 -330.54494 0.072286776 0.14569539 -0.056065583 0.12723053 -330.54494 0 1843500 -330.54494 -330.54494 -0.0070120824 0.00020510422 -0.0013017358 -0.019939616 -330.54494 0 1843600 -330.54494 -330.54494 -0.0082208585 -0.015485944 0.0060747031 -0.015251335 -330.54494 0 1843627 -330.54494 -330.54494 0.0050353265 -0.0028973451 0.0032093348 0.01479399 -330.54494 0 Loop time of 0.954539 on 1 procs for 576 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 = -330.544930176 -330.544939994 -330.544939994 Force two-norm initial, final = 0.0348305 1.93416e-05 Force max component initial, final = 0.0326837 1.83187e-05 Final line search alpha, max atom move = 1 1.83187e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77166 | 0.77166 | 0.77166 | 0.0 | 80.84 Neigh | 0.0040298 | 0.0040298 | 0.0040298 | 0.0 | 0.42 Comm | 0.058996 | 0.058996 | 0.058996 | 0.0 | 6.18 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.1191 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1843627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843627 -330.51717 -330.51717 47.236738 -237.67768 213.04625 166.34164 -330.51717 0 1843700 -330.51763 -330.51763 -6.6888127 -12.89185 -6.2657009 -0.90888724 -330.51763 0 1843800 -330.51763 -330.51763 -0.096984189 -0.036395463 0.3172774 -0.57183451 -330.51763 0 1843900 -330.51763 -330.51763 -0.017908363 -0.026438147 -0.020730329 -0.0065566142 -330.51763 0 1844000 -330.51763 -330.51763 -0.0018327993 -0.0018340935 -0.002039148 -0.0016251565 -330.51763 0 1844100 -330.51763 -330.51763 -5.9438121e-06 -6.1883039e-05 0.00010122754 -5.7175933e-05 -330.51763 0 1844200 -330.51763 -330.51763 -1.6878933e-07 -1.564485e-07 -1.939609e-07 -1.5595858e-07 -330.51763 0 1844229 -330.51763 -330.51763 1.3662461e-09 3.6915513e-08 -3.4402865e-08 1.5860896e-09 -330.51763 0 Loop time of 0.987052 on 1 procs for 602 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 = -330.517170105 -330.517634599 -330.517634599 Force two-norm initial, final = 0.45096 8.47819e-11 Force max component initial, final = 0.294298 4.57269e-11 Final line search alpha, max atom move = 1 4.57269e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8663 | 0.8663 | 0.8663 | 0.0 | 87.77 Neigh | 0.029285 | 0.029285 | 0.029285 | 0.0 | 2.97 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 1.53 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.07 Other | | 0.07557 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1844229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844229 -330.482 -330.482 62.147475 -222.78831 194.99567 214.23507 -330.482 0 1844300 -330.48265 -330.48265 -3.8187743 -2.6760839 1.07786 -9.8580989 -330.48265 0 1844400 -330.48265 -330.48265 -0.035033558 -0.040235509 0.01664149 -0.081506657 -330.48265 0 1844500 -330.48265 -330.48265 -0.12273039 -0.14313182 -0.17998744 -0.045071906 -330.48265 0 1844600 -330.48265 -330.48265 0.044408716 0.43066988 -0.051248633 -0.2461951 -330.48265 0 1844700 -330.48265 -330.48265 -0.0040282059 0.027501934 -0.042815939 0.0032293874 -330.48265 0 1844800 -330.48265 -330.48265 0.0032293719 0.0039446417 0.0024653154 0.0032781586 -330.48265 0 1844900 -330.48265 -330.48265 0.00018253935 3.7221902e-05 -0.00025130799 0.00076170413 -330.48265 0 1845000 -330.48265 -330.48265 0.00017559463 9.3180528e-05 0.00020705079 0.00022655257 -330.48265 0 1845100 -330.48265 -330.48265 2.9396588e-09 -5.2702371e-08 -3.9005962e-08 1.0052731e-07 -330.48265 0 1845152 -330.48265 -330.48265 2.6456212e-08 9.1237966e-09 7.1596982e-09 6.3085141e-08 -330.48265 0 Loop time of 1.53294 on 1 procs for 923 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 = -330.481997876 -330.482651967 -330.482651967 Force two-norm initial, final = 0.460978 7.97516e-11 Force max component initial, final = 0.275873 7.81065e-11 Final line search alpha, max atom move = 1 7.81065e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 85.17 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 2.02 Comm | 0.02306 | 0.02306 | 0.02306 | 0.0 | 1.50 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.06 Other | | 0.1722 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1845152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845152 -330.44459 -330.44459 74.036064 -185.40191 172.07041 235.4397 -330.44459 0 1845200 -330.44529 -330.44529 11.606866 23.109113 0.6521358 11.059348 -330.44529 0 1845300 -330.4453 -330.4453 -1.177732 -2.4942943 -0.59669372 -0.44220786 -330.4453 0 1845400 -330.4453 -330.4453 -0.40902981 -0.46659681 -0.59516665 -0.16532597 -330.4453 0 1845500 -330.4453 -330.4453 -0.00071193516 -0.0029804801 -0.003069129 0.0039138036 -330.4453 0 1845600 -330.4453 -330.4453 -0.00037015063 -0.00065357761 -0.0099323497 0.0094754754 -330.4453 0 1845700 -330.4453 -330.4453 0.0013563112 0.0010768996 0.0018227372 0.0011692969 -330.4453 0 1845800 -330.4453 -330.4453 7.196698e-05 -0.0003782059 -0.00032182756 0.00091593439 -330.4453 0 1845823 -330.4453 -330.4453 -9.3691427e-06 -0.001071699 0.00054259786 0.00050099375 -330.4453 0 Loop time of 0.94555 on 1 procs for 671 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 = -330.444586967 -330.445304063 -330.445304063 Force two-norm initial, final = 0.438494 1.68167e-06 Force max component initial, final = 0.291551 1.32752e-06 Final line search alpha, max atom move = 1 1.32752e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81155 | 0.81155 | 0.81155 | 0.0 | 85.83 Neigh | 0.059884 | 0.059884 | 0.059884 | 0.0 | 6.33 Comm | 0.017199 | 0.017199 | 0.017199 | 0.0 | 1.82 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.08 Other | | 0.05605 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845823 -330.40966 -330.40966 78.073491 -122.48709 138.63916 218.0684 -330.40966 0 1845900 -330.41025 -330.41025 5.5542129 5.9947465 16.316173 -5.6482804 -330.41025 0 1846000 -330.41026 -330.41026 -0.061168398 0.0035650079 -0.33432243 0.14725223 -330.41026 0 1846100 -330.41026 -330.41026 0.0019460193 -0.013152694 -0.019073822 0.038064573 -330.41026 0 1846200 -330.41026 -330.41026 0.0015400241 -0.00014023244 0.012795152 -0.0080348476 -330.41026 0 1846300 -330.41026 -330.41026 0.010129094 0.01010173 0.011133259 0.0091522924 -330.41026 0 1846372 -330.41026 -330.41026 0.0010891845 0.00084764597 0.001197313 0.0012225944 -330.41026 0 Loop time of 0.555914 on 1 procs for 549 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 = -330.409658337 -330.41025825 -330.41025825 Force two-norm initial, final = 0.365357 2.3775e-06 Force max component initial, final = 0.270055 1.51393e-06 Final line search alpha, max atom move = 1 1.51393e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47079 | 0.47079 | 0.47079 | 0.0 | 84.69 Neigh | 0.022487 | 0.022487 | 0.022487 | 0.0 | 4.05 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 2.73 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.0468 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1846372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846372 -330.3812 -330.3812 77.920587 -39.544071 100.58408 172.72175 -330.3812 0 1846400 -330.38156 -330.38156 -6.788961 -6.7109287 -6.133348 -7.5226063 -330.38156 0 1846500 -330.38159 -330.38159 0.31090148 0.15407945 0.48095755 0.29766743 -330.38159 0 1846600 -330.38159 -330.38159 0.033346132 0.016523658 0.044275128 0.039239609 -330.38159 0 1846700 -330.38159 -330.38159 0.0076926703 0.00019944314 0.010943408 0.01193516 -330.38159 0 1846800 -330.38159 -330.38159 0.00010847736 0.00043183791 0.00019184618 -0.000298252 -330.38159 0 1846900 -330.38159 -330.38159 -1.187496e-05 -3.8880429e-07 -1.4611561e-05 -2.0624514e-05 -330.38159 0 1847000 -330.38159 -330.38159 3.0844053e-07 6.6514714e-07 2.3278434e-07 2.73901e-08 -330.38159 0 1847100 -330.38159 -330.38159 -5.4776786e-09 -4.5933691e-09 6.362862e-09 -1.8202529e-08 -330.38159 0 1847123 -330.38159 -330.38159 1.9118158e-09 2.2936901e-09 -1.6481212e-10 3.6065693e-09 -330.38159 0 Loop time of 1.11944 on 1 procs for 751 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 = -330.381199876 -330.381588673 -330.381588673 Force two-norm initial, final = 0.262894 5.96089e-12 Force max component initial, final = 0.213913 4.46653e-12 Final line search alpha, max atom move = 1 4.46653e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91848 | 0.91848 | 0.91848 | 0.0 | 82.05 Neigh | 0.029539 | 0.029539 | 0.029539 | 0.0 | 2.64 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 3.09 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.1358 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1847123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847123 -330.36227 -330.36227 57.478765 16.585647 56.435557 99.415092 -330.36227 0 1847200 -330.36242 -330.36242 -2.9337039 -6.3529318 2.6749711 -5.123151 -330.36242 0 1847300 -330.36243 -330.36243 -0.10004264 -0.30033427 0.2732213 -0.27301494 -330.36243 0 1847400 -330.36243 -330.36243 0.027606753 0.075034995 -0.2029865 0.21077176 -330.36243 0 1847500 -330.36243 -330.36243 -0.012716132 -0.017974876 -0.020329044 0.00015552352 -330.36243 0 1847600 -330.36243 -330.36243 -0.00010924388 0.0025241876 -0.00078876228 -0.002063157 -330.36243 0 1847700 -330.36243 -330.36243 0.0021098381 0.0026359822 0.0012015629 0.0024919691 -330.36243 0 1847800 -330.36243 -330.36243 -1.4058686e-05 -6.5936978e-05 -0.00015643534 0.00018019626 -330.36243 0 1847826 -330.36243 -330.36243 -8.9732951e-06 7.4896106e-06 -2.0211219e-05 -1.4198277e-05 -330.36243 0 Loop time of 0.711957 on 1 procs for 703 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 = -330.362268294 -330.362426301 -330.362426301 Force two-norm initial, final = 0.150864 3.73651e-08 Force max component initial, final = 0.123133 2.50345e-08 Final line search alpha, max atom move = 1 2.50345e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62953 | 0.62953 | 0.62953 | 0.0 | 88.42 Neigh | 0.0081806 | 0.0081806 | 0.0081806 | 0.0 | 1.15 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 2.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.05634 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1847826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847826 -330.3544 -330.3544 5.8792236 8.4363817 6.5278845 2.6734047 -330.3544 0 1847900 -330.35441 -330.35441 0.027358044 -0.11037133 0.13292074 0.059524725 -330.35441 0 1848000 -330.35441 -330.35441 0.11679179 0.21463592 -0.010756628 0.14649608 -330.35441 0 1848100 -330.35441 -330.35441 -0.057651143 -0.10127128 -0.20215623 0.13047408 -330.35441 0 1848200 -330.35441 -330.35441 -0.05014099 0.016374717 -0.12963651 -0.037161174 -330.35441 0 1848300 -330.35441 -330.35441 -0.00051433859 -0.0013384717 0.0016638706 -0.0018684147 -330.35441 0 1848400 -330.35441 -330.35441 -0.00011248542 0.00017689086 -0.0001661686 -0.00034817851 -330.35441 0 1848500 -330.35441 -330.35441 -1.1344216e-05 -9.4715693e-06 -1.0770722e-05 -1.3790357e-05 -330.35441 0 1848561 -330.35441 -330.35441 -3.4378541e-06 -4.2387042e-06 -2.6881498e-06 -3.3867085e-06 -330.35441 0 Loop time of 0.618001 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354397577 -330.354414361 -330.354414361 Force two-norm initial, final = 0.0211175 9.06624e-09 Force max component initial, final = 0.0104497 5.25022e-09 Final line search alpha, max atom move = 1 5.25022e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53408 | 0.53408 | 0.53408 | 0.0 | 86.42 Neigh | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.42 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.94 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.06228 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1848561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848561 -330.35788 -330.35788 -58.604598 -29.936313 -44.764681 -101.1128 -330.35788 0 1848600 -330.35796 -330.35796 -10.64299 -14.554303 -11.191221 -6.1834464 -330.35796 0 1848700 -330.35796 -330.35796 0.45577217 0.38006198 0.014668973 0.97258557 -330.35796 0 1848800 -330.35796 -330.35796 0.25900287 0.84393728 0.054504592 -0.12143328 -330.35796 0 1848900 -330.35796 -330.35796 0.37737863 0.53864442 0.12133058 0.47216089 -330.35796 0 1849000 -330.35796 -330.35796 -0.089337273 -0.032451187 -0.087403964 -0.14815667 -330.35796 0 1849100 -330.35796 -330.35796 -0.06367358 0.023067441 -0.054426116 -0.15966206 -330.35796 0 1849200 -330.35796 -330.35796 -0.049723324 -0.044366409 -0.10652586 0.0017222926 -330.35796 0 1849300 -330.35796 -330.35796 -0.092593762 -0.15637302 -0.21146132 0.090053049 -330.35796 0 1849400 -330.35796 -330.35796 -0.075375917 -0.13449904 -0.11732565 0.025696942 -330.35796 0 1849500 -330.35796 -330.35796 -0.0033872755 -0.0065298269 -0.0058341698 0.0022021702 -330.35796 0 1849600 -330.35796 -330.35796 -0.00097469079 -0.0018873806 -0.0016311931 0.00059450136 -330.35796 0 1849700 -330.35796 -330.35796 2.0098414e-09 5.2618379e-08 -5.8294737e-08 1.1705882e-08 -330.35796 0 1849761 -330.35796 -330.35796 -8.8055162e-09 -1.0029615e-08 -3.494575e-09 -1.2892359e-08 -330.35796 0 Loop time of 1.49805 on 1 procs for 1200 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 = -330.357878528 -330.357960731 -330.357960731 Force two-norm initial, final = 0.144676 2.41509e-11 Force max component initial, final = 0.125244 1.59691e-11 Final line search alpha, max atom move = 1 1.59691e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 85.75 Neigh | 0.0086658 | 0.0086658 | 0.0086658 | 0.0 | 0.58 Comm | 0.064392 | 0.064392 | 0.064392 | 0.0 | 4.30 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.08 Other | | 0.1389 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849761 -330.3723 -330.3723 -104.13093 -28.632143 -91.537342 -192.2233 -330.3723 0 1849800 -330.3726 -330.3726 3.626586 8.152937 0.018007879 2.7088132 -330.3726 0 1849900 -330.37263 -330.37263 1.3249304 2.0625423 -0.10152762 2.0137766 -330.37263 0 1850000 -330.37263 -330.37263 0.30299976 0.75790258 0.38771496 -0.23661825 -330.37263 0 1850100 -330.37263 -330.37263 0.052958655 0.89551988 -1.6389794 0.90233544 -330.37263 0 1850200 -330.37263 -330.37263 0.040461506 0.030244165 0.049174294 0.041966059 -330.37263 0 1850300 -330.37263 -330.37263 0.027968535 0.037586384 0.018255503 0.028063718 -330.37263 0 1850400 -330.37263 -330.37263 0.018231023 0.00056883305 0.034617132 0.019507103 -330.37263 0 1850500 -330.37263 -330.37263 -0.0023181475 -0.0025806725 -0.00035568888 -0.004018081 -330.37263 0 1850600 -330.37263 -330.37263 1.2968203e-05 0.00044843727 -0.00018240569 -0.00022712698 -330.37263 0 1850700 -330.37263 -330.37263 0.00035927879 0.00038794516 0.00047549063 0.00021440058 -330.37263 0 1850800 -330.37263 -330.37263 4.8306084e-06 1.3489016e-05 -2.1260116e-05 2.2262925e-05 -330.37263 0 1850900 -330.37263 -330.37263 -1.3926481e-09 -4.6947532e-09 1.6305632e-08 -1.5788823e-08 -330.37263 0 1851000 -330.37263 -330.37263 -2.6664335e-09 -4.0934933e-09 -1.0549142e-10 -3.8003159e-09 -330.37263 0 1851014 -330.37263 -330.37263 6.915609e-10 1.3039141e-09 1.3648414e-09 -5.9407277e-10 -330.37263 0 Loop time of 1.46312 on 1 procs for 1253 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 = -330.372300286 -330.372631017 -330.372631017 Force two-norm initial, final = 0.272558 3.23422e-12 Force max component initial, final = 0.238084 1.69028e-12 Final line search alpha, max atom move = 1 1.69028e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 87.70 Neigh | 0.026521 | 0.026521 | 0.026521 | 0.0 | 1.81 Comm | 0.027145 | 0.027145 | 0.027145 | 0.0 | 1.86 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.08 Other | | 0.125 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851014 -330.39609 -330.39609 -121.21039 31.219521 -132.04126 -262.80945 -330.39609 0 1851100 -330.39672 -330.39672 9.2218867 21.024788 -10.531529 17.172401 -330.39672 0 1851200 -330.39673 -330.39673 -1.1270951 -2.4723196 -1.2416374 0.33267184 -330.39673 0 1851300 -330.39673 -330.39673 -0.68490397 -0.42144251 -1.3563988 -0.27687064 -330.39673 0 1851400 -330.39673 -330.39673 -0.051848796 -0.10877782 0.017139048 -0.063907616 -330.39673 0 1851500 -330.39673 -330.39673 -0.0054643872 0.011665519 -0.018798779 -0.0092599015 -330.39673 0 1851582 -330.39673 -330.39673 -0.0020527487 -0.0064620247 0.0044292454 -0.0041254667 -330.39673 0 Loop time of 0.452443 on 1 procs for 568 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 = -330.396085273 -330.396726425 -330.396726425 Force two-norm initial, final = 0.375359 1.1694e-05 Force max component initial, final = 0.325475 8.00119e-06 Final line search alpha, max atom move = 1 8.00119e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37612 | 0.37612 | 0.37612 | 0.0 | 83.13 Neigh | 0.023563 | 0.023563 | 0.023563 | 0.0 | 5.21 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 2.93 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.03886 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1851582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851582 -330.42638 -330.42638 -127.23623 104.63203 -169.06799 -317.27273 -330.42638 0 1851600 -330.42719 -330.42719 -51.91348 -21.346782 -91.421972 -42.971684 -330.42719 0 1851700 -330.42731 -330.42731 0.30250009 -0.71057107 0.24186766 1.3762037 -330.42731 0 1851800 -330.42731 -330.42731 -0.066420651 0.80037085 0.15884896 -1.1584818 -330.42731 0 1851900 -330.42731 -330.42731 0.055924758 0.046373464 0.18815328 -0.066752472 -330.42731 0 1852000 -330.42731 -330.42731 -0.20599473 -0.14269906 -0.216772 -0.25851312 -330.42731 0 1852100 -330.42731 -330.42731 -0.0054912189 0.0016758669 -0.0092326015 -0.0089169221 -330.42731 0 1852125 -330.42731 -330.42731 0.0033629513 0.0023837409 0.0050379444 0.0026671685 -330.42731 0 Loop time of 0.504459 on 1 procs for 543 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 = -330.426375258 -330.427313921 -330.427313921 Force two-norm initial, final = 0.473785 7.93141e-06 Force max component initial, final = 0.392878 6.23817e-06 Final line search alpha, max atom move = 1 6.23817e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38965 | 0.38965 | 0.38965 | 0.0 | 77.24 Neigh | 0.032047 | 0.032047 | 0.032047 | 0.0 | 6.35 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 2.57 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.06913 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852125 -330.45962 -330.45962 -130.42756 155.86502 -201.32109 -345.82661 -330.45962 0 1852200 -330.46074 -330.46074 -11.19402 -4.740286 -8.4759545 -20.365818 -330.46074 0 1852300 -330.46078 -330.46078 1.0284862 2.1407704 -2.5355744 3.4802625 -330.46078 0 1852400 -330.46078 -330.46078 0.30731308 0.26017512 -0.20210316 0.86386727 -330.46078 0 1852500 -330.46078 -330.46078 0.72661274 0.93659303 -0.32244317 1.5656884 -330.46078 0 1852600 -330.46078 -330.46078 -0.058635698 -0.032066369 -0.17919642 0.035355692 -330.46078 0 1852700 -330.46078 -330.46078 -0.0063222361 -0.007352437 0.00061443856 -0.01222871 -330.46078 0 1852733 -330.46078 -330.46078 0.0093523182 0.0059100294 0.0014208754 0.02072605 -330.46078 0 Loop time of 0.467651 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45962157 -330.460778029 -330.460778029 Force two-norm initial, final = 0.541642 2.72342e-05 Force max component initial, final = 0.428184 2.56658e-05 Final line search alpha, max atom move = 1 2.56658e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37693 | 0.37693 | 0.37693 | 0.0 | 80.60 Neigh | 0.034444 | 0.034444 | 0.034444 | 0.0 | 7.37 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 3.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04039 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852733 -330.49158 -330.49158 -121.87929 191.03379 -226.25589 -330.41578 -330.49158 0 1852800 -330.49263 -330.49263 2.9706243 -14.214728 14.344978 8.7816227 -330.49263 0 1852900 -330.49266 -330.49266 0.19342017 -0.027131118 0.5795785 0.02781312 -330.49266 0 1853000 -330.49266 -330.49266 0.1772006 0.03583339 0.2583462 0.23742221 -330.49266 0 1853100 -330.49266 -330.49266 -2.0202772 -2.0687763 -2.0356725 -1.9563829 -330.49266 0 1853200 -330.49266 -330.49266 0.14655487 -0.00032781322 0.35810926 0.081883156 -330.49266 0 1853300 -330.49266 -330.49266 0.17191829 0.14489688 0.23309961 0.13775837 -330.49266 0 1853400 -330.49266 -330.49266 0.00034639705 0.0019043052 0.0011502445 -0.0020153586 -330.49266 0 1853500 -330.49266 -330.49266 1.166802e-06 -2.6195629e-06 4.7839006e-06 1.3360683e-06 -330.49266 0 1853518 -330.49266 -330.49266 5.2662065e-09 3.0362673e-08 -9.7289393e-09 -4.835114e-09 -330.49266 0 Loop time of 0.898914 on 1 procs for 785 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 = -330.491581509 -330.492664609 -330.492664609 Force two-norm initial, final = 0.55772 6.4031e-11 Force max component initial, final = 0.409048 3.75715e-11 Final line search alpha, max atom move = 1 3.75715e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75269 | 0.75269 | 0.75269 | 0.0 | 83.73 Neigh | 0.028344 | 0.028344 | 0.028344 | 0.0 | 3.15 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 2.38 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.09549 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853518 -330.51648 -330.51648 -93.894809 217.32222 -244.82327 -254.18337 -330.51648 0 1853600 -330.51714 -330.51714 0.78185756 7.8175117 -2.9962215 -2.4757175 -330.51714 0 1853700 -330.51716 -330.51716 -0.7550984 -1.8277383 -1.4938308 1.0562739 -330.51716 0 1853800 -330.51716 -330.51716 0.21803993 0.80226772 -0.54318918 0.39504124 -330.51716 0 1853900 -330.51716 -330.51716 0.10710423 0.017514775 0.30102737 0.0027705565 -330.51716 0 1854000 -330.51716 -330.51716 0.14019515 0.21715405 0.032268487 0.17116291 -330.51716 0 1854059 -330.51716 -330.51716 -0.013488179 -0.039558373 -0.030295256 0.029389092 -330.51716 0 Loop time of 0.660334 on 1 procs for 541 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.516483773 -330.51715633 -330.51715633 Force two-norm initial, final = 0.518351 7.30926e-05 Force max component initial, final = 0.314635 4.89446e-05 Final line search alpha, max atom move = 1 4.89446e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52481 | 0.52481 | 0.52481 | 0.0 | 79.48 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 4.34 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 2.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.08979 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854059 -330.52718 -330.52718 -39.256448 237.80352 -249.65805 -105.91481 -330.52718 0 1854100 -330.5274 -330.5274 -1.9591774 -5.4223738 -3.7417596 3.2866011 -330.5274 0 1854200 -330.52741 -330.52741 -0.71431817 -0.057087489 -2.1973428 0.11147581 -330.52741 0 1854300 -330.52741 -330.52741 0.14976143 -0.037915927 0.055440712 0.43175951 -330.52741 0 1854400 -330.52741 -330.52741 1.8467544 2.3588082 0.6787447 2.5027104 -330.52741 0 1854500 -330.52741 -330.52741 0.0068960873 0.013538332 0.012802915 -0.005652985 -330.52741 0 1854600 -330.52741 -330.52741 -0.0010511203 -0.00035194634 -0.0005742574 -0.0022271573 -330.52741 0 1854687 -330.52741 -330.52741 -1.2076911e-05 1.0308053e-05 -5.1697037e-06 -4.1369081e-05 -330.52741 0 Loop time of 0.574296 on 1 procs for 628 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 = -330.5271781 -330.527412522 -330.527412522 Force two-norm initial, final = 0.447829 6.27881e-08 Force max component initial, final = 0.30901 5.12069e-08 Final line search alpha, max atom move = 1 5.12069e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48508 | 0.48508 | 0.48508 | 0.0 | 84.47 Neigh | 0.013349 | 0.013349 | 0.013349 | 0.0 | 2.32 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.13 Other | | 0.05762 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1854687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854687 -330.51691 -330.51691 44.457792 251.9617 -237.5017 118.91338 -330.51691 0 1854700 -330.51716 -330.51716 -4.4490079 -3.0045409 -7.4386511 -2.9038319 -330.51716 0 1854800 -330.5172 -330.5172 2.3798985 2.744249 4.2415723 0.15387434 -330.5172 0 1854900 -330.5172 -330.5172 -0.13844642 0.21996889 -0.35239101 -0.28291714 -330.5172 0 1855000 -330.5172 -330.5172 -0.057394712 0.064090569 -0.11343948 -0.12283522 -330.5172 0 1855100 -330.5172 -330.5172 -0.048892486 -0.071217737 -0.013183346 -0.062276375 -330.5172 0 1855200 -330.5172 -330.5172 -0.0092593871 -0.0027720438 0.013892887 -0.038899005 -330.5172 0 1855300 -330.5172 -330.5172 -7.3733837e-05 3.1105338e-05 -0.00011890442 -0.00013340243 -330.5172 0 1855400 -330.5172 -330.5172 -6.2990148e-07 -5.1186852e-07 -9.6873756e-07 -4.0909835e-07 -330.5172 0 1855410 -330.5172 -330.5172 1.1883443e-07 -1.507791e-08 1.4962863e-07 2.2195257e-07 -330.5172 0 Loop time of 0.688855 on 1 procs for 723 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 = -330.516910217 -330.517202283 -330.517202283 Force two-norm initial, final = 0.455459 3.70708e-10 Force max component initial, final = 0.311851 2.74692e-10 Final line search alpha, max atom move = 1 2.74692e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58344 | 0.58344 | 0.58344 | 0.0 | 84.70 Neigh | 0.016533 | 0.016533 | 0.016533 | 0.0 | 2.40 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 2.95 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.13 Other | | 0.06746 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855410 -330.47887 -330.47887 236.52464 327.10846 -207.74273 590.20818 -330.47887 0 1855500 -330.4818 -330.4818 11.869392 7.2963017 5.5525471 22.759326 -330.4818 0 1855600 -330.48184 -330.48184 0.2130445 0.99093741 6.8458252 -7.1976291 -330.48184 0 1855700 -330.48184 -330.48184 -1.0883423 -0.32712827 -2.2999918 -0.63790689 -330.48184 0 1855800 -330.48184 -330.48184 -0.33856853 -0.30206317 -0.52065788 -0.19298455 -330.48184 0 1855900 -330.48184 -330.48184 0.067629014 -0.085334123 0.16645943 0.12176173 -330.48184 0 1856000 -330.48184 -330.48184 0.20027318 0.33418838 0.14488208 0.12174907 -330.48184 0 1856100 -330.48184 -330.48184 -0.011525361 0.04373825 -0.062480178 -0.015834155 -330.48184 0 1856200 -330.48184 -330.48184 -0.01452078 -0.0084335687 -0.01716721 -0.017961562 -330.48184 0 1856300 -330.48184 -330.48184 -8.8296355e-06 -0.00063637691 -0.0010178524 0.0016277404 -330.48184 0 1856400 -330.48184 -330.48184 7.2207337e-06 -0.00012367566 0.00014620761 -8.6974904e-07 -330.48184 0 1856500 -330.48184 -330.48184 3.3063096e-08 3.8710628e-06 3.5015741e-06 -7.2734477e-06 -330.48184 0 1856600 -330.48184 -330.48184 -4.8646811e-08 -8.4364796e-08 -3.274307e-08 -2.8832566e-08 -330.48184 0 1856642 -330.48184 -330.48184 8.8257859e-09 1.1100073e-08 7.0097523e-09 8.3675319e-09 -330.48184 0 Loop time of 1.37214 on 1 procs for 1232 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 = -330.478868199 -330.481840137 -330.481840137 Force two-norm initial, final = 0.898097 1.99494e-11 Force max component initial, final = 0.73052 1.37387e-11 Final line search alpha, max atom move = 1 1.37387e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 80.84 Neigh | 0.066408 | 0.066408 | 0.066408 | 0.0 | 4.84 Comm | 0.059021 | 0.059021 | 0.059021 | 0.0 | 4.30 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.10 Other | | 0.1359 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856642 -330.41147 -330.41147 430.50612 363.46557 -167.28104 1095.3338 -330.41147 0 1856700 -330.42002 -330.42002 -28.377307 -62.532678 4.6898927 -27.289135 -330.42002 0 1856800 -330.42015 -330.42015 0.64836463 -0.42709534 0.51664056 1.8555487 -330.42015 0 1856900 -330.42015 -330.42015 0.65067539 1.5590374 0.12667435 0.26631445 -330.42015 0 1857000 -330.42015 -330.42015 -0.02071502 0.1040891 -0.089804937 -0.076429223 -330.42015 0 1857100 -330.42015 -330.42015 0.33005092 0.35539816 0.58884745 0.045907158 -330.42015 0 1857170 -330.42015 -330.42015 0.01905039 0.069313595 -0.012923952 0.00076152546 -330.42015 0 Loop time of 0.629651 on 1 procs for 528 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 = -330.411471033 -330.420151823 -330.420151823 Force two-norm initial, final = 1.49226 9.55735e-05 Force max component initial, final = 1.35596 8.58293e-05 Final line search alpha, max atom move = 1 8.58293e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51994 | 0.51994 | 0.51994 | 0.0 | 82.58 Neigh | 0.026694 | 0.026694 | 0.026694 | 0.0 | 4.24 Comm | 0.016179 | 0.016179 | 0.016179 | 0.0 | 2.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.06612 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857170 -330.32497 -330.32497 514.76936 298.8405 -119.95934 1365.4269 -330.32497 0 1857200 -330.337 -330.337 10.440625 43.544978 -32.792723 20.56962 -330.337 0 1857300 -330.3376 -330.3376 5.1927046 21.154767 -30.112454 24.535801 -330.3376 0 1857400 -330.33763 -330.33763 1.3827835 1.0277488 0.1201889 3.0004128 -330.33763 0 1857500 -330.33763 -330.33763 0.12647492 0.023333176 0.27091607 0.085175519 -330.33763 0 1857600 -330.33763 -330.33763 0.010358922 -0.074186602 -0.011997886 0.11726125 -330.33763 0 1857700 -330.33763 -330.33763 0.054926179 0.078122291 0.05603299 0.030623256 -330.33763 0 1857745 -330.33763 -330.33763 -0.0017664082 -0.0027952519 -0.00033893957 -0.0021650331 -330.33763 0 Loop time of 0.604654 on 1 procs for 575 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 = -330.324968782 -330.337632995 -330.337632995 Force two-norm initial, final = 1.8005 6.75635e-06 Force max component initial, final = 1.69083 3.46302e-06 Final line search alpha, max atom move = 1 3.46302e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47299 | 0.47299 | 0.47299 | 0.0 | 78.23 Neigh | 0.052493 | 0.052493 | 0.052493 | 0.0 | 8.68 Comm | 0.019329 | 0.019329 | 0.019329 | 0.0 | 3.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.11 Other | | 0.059 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857745 -330.2276 -330.2276 538.60364 207.77441 -75.245608 1483.2821 -330.2276 0 1857800 -330.24179 -330.24179 12.676748 5.8642186 21.416896 10.749129 -330.24179 0 1857900 -330.2421 -330.2421 -0.37146521 -0.3287388 -0.40450335 -0.3811535 -330.2421 0 1858000 -330.2421 -330.2421 -1.4145679 -2.0432694 -2.2980434 0.097609026 -330.2421 0 1858100 -330.24211 -330.24211 -0.26059274 -0.98591677 0.14592595 0.058212601 -330.24211 0 1858200 -330.24211 -330.24211 -1.1793605 -1.5156214 -0.076240958 -1.9462191 -330.24211 0 1858300 -330.24211 -330.24211 -0.0016415327 -0.0085956289 0.00067565231 0.0029953784 -330.24211 0 1858400 -330.24211 -330.24211 -6.5183386e-05 0.00027331933 -0.00016293878 -0.0003059307 -330.24211 0 1858429 -330.24211 -330.24211 1.0747508e-05 -5.574294e-06 5.4856117e-05 -1.70393e-05 -330.24211 0 Loop time of 0.824298 on 1 procs for 684 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.227598774 -330.242105807 -330.242105807 Force two-norm initial, final = 1.92776 1.08876e-07 Force max component initial, final = 1.83741 6.79868e-08 Final line search alpha, max atom move = 1 6.79868e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69203 | 0.69203 | 0.69203 | 0.0 | 83.95 Neigh | 0.045666 | 0.045666 | 0.045666 | 0.0 | 5.54 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.59 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06435 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 89 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 : 1858429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858429 -330.12656 -330.12656 543.16813 138.05065 -32.098449 1523.5522 -330.12656 0 1858500 -330.14104 -330.14104 -6.5733338 21.116614 -20.539112 -20.297503 -330.14104 0 1858600 -330.14125 -330.14125 -3.3463282 0.72851951 -5.8773788 -4.8901253 -330.14125 0 1858700 -330.14125 -330.14125 -1.7439727 1.7842111 -1.9961798 -5.0199495 -330.14125 0 1858800 -330.14125 -330.14125 0.056736085 0.064860437 0.033011561 0.072336258 -330.14125 0 1858900 -330.14125 -330.14125 0.081607574 0.12664278 0.054624918 0.06355502 -330.14125 0 1859000 -330.14125 -330.14125 0.094406791 0.19234582 0.046425302 0.044449248 -330.14125 0 1859100 -330.14125 -330.14125 0.10473475 0.06566229 0.13275628 0.11578568 -330.14125 0 1859200 -330.14125 -330.14125 -0.080961949 -0.10312571 -0.092786616 -0.046973515 -330.14125 0 1859300 -330.14125 -330.14125 -0.0011332116 -0.00090036317 -0.0018610905 -0.00063818111 -330.14125 0 1859400 -330.14125 -330.14125 -5.1655704e-05 1.9960873e-05 5.2718501e-05 -0.00022764649 -330.14125 0 1859500 -330.14125 -330.14125 -3.0360806e-08 -2.8320112e-06 2.0927896e-06 6.4813914e-07 -330.14125 0 1859600 -330.14125 -330.14125 -2.0042507e-09 -4.8750606e-09 -1.3378448e-09 2.0015336e-10 -330.14125 0 1859611 -330.14125 -330.14125 1.5933558e-08 1.5054907e-08 1.2977822e-08 1.9767944e-08 -330.14125 0 Loop time of 1.12197 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.126555514 -330.141253615 -330.141253615 Force two-norm initial, final = 1.96768 3.63347e-11 Force max component initial, final = 1.88799 2.4489e-11 Final line search alpha, max atom move = 1 2.4489e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92777 | 0.92777 | 0.92777 | 0.0 | 82.69 Neigh | 0.047135 | 0.047135 | 0.047135 | 0.0 | 4.20 Comm | 0.034783 | 0.034783 | 0.034783 | 0.0 | 3.10 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.13 Other | | 0.1106 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859611 -330.02809 -330.02809 534.71207 95.653282 3.3643964 1505.1185 -330.02809 0 1859700 -330.04191 -330.04191 20.051101 1.6464571 23.720756 34.786089 -330.04191 0 1859800 -330.042 -330.042 -1.0010677 -0.22401496 -0.83904523 -1.9401428 -330.042 0 1859900 -330.042 -330.042 0.15558261 0.2369226 0.069601909 0.16022332 -330.042 0 1860000 -330.04201 -330.04201 0.085628753 0.10780847 0.019370996 0.1297068 -330.04201 0 1860100 -330.04201 -330.04201 -0.039876495 -0.03290831 -0.086056783 -0.00066439031 -330.04201 0 1860192 -330.04201 -330.04201 -0.00035681035 0.0032988394 -0.026519905 0.022150634 -330.04201 0 Loop time of 0.834193 on 1 procs for 581 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 = -330.028091976 -330.04200531 -330.04200531 Force two-norm initial, final = 1.93887 4.52552e-05 Force max component initial, final = 1.86587 3.28897e-05 Final line search alpha, max atom move = 1 3.28897e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66226 | 0.66226 | 0.66226 | 0.0 | 79.39 Neigh | 0.071176 | 0.071176 | 0.071176 | 0.0 | 8.53 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 4.16 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.08 Other | | 0.0653 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1860192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860192 -329.93717 -329.93717 512.56776 68.154243 31.014307 1438.5347 -329.93717 0 1860200 -329.94763 -329.94763 -401.19532 -453.71978 -40.419934 -709.44624 -329.94763 0 1860300 -329.94939 -329.94939 -0.70540172 1.4198571 -6.1956461 2.6595838 -329.94939 0 1860400 -329.94943 -329.94943 0.52426332 0.93572978 -0.2197198 0.85677997 -329.94943 0 1860500 -329.94943 -329.94943 0.3020731 0.18983707 -0.047633084 0.76401532 -329.94943 0 1860600 -329.94943 -329.94943 -0.50615309 0.051466945 -1.4465584 -0.1233678 -329.94943 0 1860700 -329.94943 -329.94943 -0.26494303 -0.52638374 0.095274998 -0.36372036 -329.94943 0 1860800 -329.94943 -329.94943 -0.19823831 -0.083349485 -0.4572894 -0.054076051 -329.94943 0 1860900 -329.94943 -329.94943 -0.47798399 -0.68299623 -0.27906371 -0.47189203 -329.94943 0 1861000 -329.94943 -329.94943 -0.03326168 -0.032596047 -0.038509405 -0.028679588 -329.94943 0 1861100 -329.94943 -329.94943 -0.00045096954 0.00047306787 0.00037926169 -0.0022052382 -329.94943 0 1861167 -329.94943 -329.94943 0.00022683853 0.0004147269 0.00038484468 -0.000119056 -329.94943 0 Loop time of 1.03709 on 1 procs for 975 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 = -329.937174458 -329.94942836 -329.94942836 Force two-norm initial, final = 1.85046 9.05192e-07 Force max component initial, final = 1.78403 5.14637e-07 Final line search alpha, max atom move = 1 5.14637e-07 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86257 | 0.86257 | 0.86257 | 0.0 | 83.17 Neigh | 0.038695 | 0.038695 | 0.038695 | 0.0 | 3.73 Comm | 0.042708 | 0.042708 | 0.042708 | 0.0 | 4.12 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.11 Other | | 0.09183 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861167 -329.85593 -329.85593 454.81268 20.733638 32.805526 1310.8989 -329.85593 0 1861200 -329.86557 -329.86557 -40.324808 -34.029186 -23.518274 -63.426965 -329.86557 0 1861300 -329.86589 -329.86589 -6.0997573 -5.8428822 -9.135959 -3.3204308 -329.86589 0 1861400 -329.86589 -329.86589 -0.59157294 -1.2131787 -0.4786511 -0.082889055 -329.86589 0 1861500 -329.86589 -329.86589 -0.49007966 0.094504436 -0.45431648 -1.1104269 -329.86589 0 1861600 -329.86589 -329.86589 0.33399846 0.29748867 0.3604679 0.34403882 -329.86589 0 1861700 -329.86589 -329.86589 0.012764221 0.013046045 0.0075315154 0.017715104 -329.86589 0 1861800 -329.86589 -329.86589 -0.0015726152 -0.0011204951 -0.0019551348 -0.0016422159 -329.86589 0 1861836 -329.86589 -329.86589 5.7863317e-05 0.0005035576 -0.00013080017 -0.00019916748 -329.86589 0 Loop time of 1.12793 on 1 procs for 669 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 = -329.855933531 -329.865891546 -329.865891546 Force two-norm initial, final = 1.68412 6.9651e-07 Force max component initial, final = 1.62639 6.25081e-07 Final line search alpha, max atom move = 1 6.25081e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86119 | 0.86119 | 0.86119 | 0.0 | 76.35 Neigh | 0.083777 | 0.083777 | 0.083777 | 0.0 | 7.43 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 2.93 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.149 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861836 -329.78421 -329.78421 386.53365 -26.350938 26.774623 1159.1773 -329.78421 0 1861900 -329.7918 -329.7918 -3.843792 -7.8556482 0.55764039 -4.2333681 -329.7918 0 1862000 -329.79187 -329.79187 -0.21245962 -0.60389958 -0.34770434 0.31422505 -329.79187 0 1862100 -329.79188 -329.79188 1.1675299 0.67310131 2.5967221 0.23276613 -329.79188 0 1862200 -329.79188 -329.79188 -0.37664098 0.45939559 -1.1476975 -0.44162099 -329.79188 0 1862300 -329.79188 -329.79188 0.12220618 0.010234476 0.33511989 0.021264177 -329.79188 0 1862395 -329.79188 -329.79188 0.021250209 0.0010159232 0.0553922 0.0073425047 -329.79188 0 Loop time of 0.993169 on 1 procs for 559 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.784207474 -329.791876326 -329.791876326 Force two-norm initial, final = 1.48896 7.29163e-05 Force max component initial, final = 1.43867 6.87675e-05 Final line search alpha, max atom move = 1 6.87675e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78397 | 0.78397 | 0.78397 | 0.0 | 78.94 Neigh | 0.087413 | 0.087413 | 0.087413 | 0.0 | 8.80 Comm | 0.016322 | 0.016322 | 0.016322 | 0.0 | 1.64 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.1047 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862395 -329.72172 -329.72172 325.71451 -51.528237 28.476975 1000.1948 -329.72172 0 1862400 -329.72558 -329.72558 -24.537652 162.01204 -110.75448 -124.87051 -329.72558 0 1862500 -329.72729 -329.72729 -9.9428776 -16.645575 1.7584644 -14.941522 -329.72729 0 1862600 -329.72732 -329.72732 -2.9632363 -1.8935493 -5.7909232 -1.2052363 -329.72732 0 1862700 -329.72732 -329.72732 -0.90406824 -1.4799789 0.060062379 -1.2922882 -329.72732 0 1862800 -329.72732 -329.72732 0.065032236 0.17511442 0.0022184288 0.017763858 -329.72732 0 1862900 -329.72732 -329.72732 0.055297839 0.16461878 -0.0024929296 0.0037676662 -329.72732 0 1863000 -329.72732 -329.72732 0.0052620041 0.002579989 -0.0016993585 0.014905382 -329.72732 0 1863100 -329.72732 -329.72732 -8.2323271e-05 -0.00010426571 -5.2859279e-05 -8.9844828e-05 -329.72732 0 1863200 -329.72732 -329.72732 1.0380283e-07 -2.213172e-08 3.2877649e-08 3.0066255e-07 -329.72732 0 1863300 -329.72732 -329.72732 1.6939056e-08 4.3125058e-08 9.321986e-09 -1.6298751e-09 -329.72732 0 1863334 -329.72732 -329.72732 -2.2175775e-08 -3.3152922e-08 -1.8521765e-09 -3.1522225e-08 -329.72732 0 Loop time of 1.65457 on 1 procs for 939 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.721723296 -329.727318493 -329.727318493 Force two-norm initial, final = 1.28578 5.70785e-11 Force max component initial, final = 1.24175 4.11765e-11 Final line search alpha, max atom move = 1 4.11765e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 83.54 Neigh | 0.055803 | 0.055803 | 0.055803 | 0.0 | 3.37 Comm | 0.053501 | 0.053501 | 0.053501 | 0.0 | 3.23 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.06 Other | | 0.1618 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863334 -329.66846 -329.66846 270.07751 -57.951422 32.835217 835.34874 -329.66846 0 1863400 -329.6723 -329.6723 0.98877029 5.6811384 -16.920799 14.205972 -329.6723 0 1863500 -329.67234 -329.67234 -2.3410417 -5.4090974 -3.0455703 1.4315426 -329.67234 0 1863600 -329.67234 -329.67234 -0.049534108 -0.024817385 -0.1165976 -0.0071873343 -329.67234 0 1863700 -329.67234 -329.67234 -0.00020547709 0.0034893001 -0.0042539928 0.00014826142 -329.67234 0 1863800 -329.67234 -329.67234 -0.00022170154 0.0010360389 -0.00097685861 -0.00072428487 -329.67234 0 1863900 -329.67234 -329.67234 -0.0032528468 -0.0026167502 -0.0025905423 -0.0045512478 -329.67234 0 1864000 -329.67234 -329.67234 -0.0007771455 -0.00060819587 -0.0011696901 -0.00055355053 -329.67234 0 1864100 -329.67234 -329.67234 -3.3557418e-06 0.0002011734 -0.00011213567 -9.9104954e-05 -329.67234 0 1864200 -329.67234 -329.67234 -1.7697047e-07 -4.1522869e-07 -1.0262827e-06 9.1060002e-07 -329.67234 0 1864300 -329.67234 -329.67234 -2.2888552e-09 -7.2405193e-09 6.1949931e-11 3.1200375e-10 -329.67234 0 1864336 -329.67234 -329.67234 -2.8158993e-09 -6.9561122e-09 1.4830108e-09 -2.9745966e-09 -329.67234 0 Loop time of 1.5227 on 1 procs for 1002 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 = -329.668459519 -329.672336513 -329.672336513 Force two-norm initial, final = 1.07516 9.89423e-12 Force max component initial, final = 1.03736 8.64138e-12 Final line search alpha, max atom move = 1 8.64138e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2874 | 1.2874 | 1.2874 | 0.0 | 84.55 Neigh | 0.045306 | 0.045306 | 0.045306 | 0.0 | 2.98 Comm | 0.041811 | 0.041811 | 0.041811 | 0.0 | 2.75 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.07 Other | | 0.1469 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1864336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864336 -329.62481 -329.62481 214.83038 -50.145777 34.775142 659.86178 -329.62481 0 1864400 -329.62726 -329.62726 1.7889177 21.791368 -12.887119 -3.5374959 -329.62726 0 1864500 -329.62729 -329.62729 0.033791997 0.029596763 -0.0080909315 0.079870159 -329.62729 0 1864600 -329.62729 -329.62729 0.24217092 0.11127971 0.26297931 0.35225373 -329.62729 0 1864700 -329.62729 -329.62729 0.23053519 0.34932806 0.19397147 0.14830605 -329.62729 0 1864800 -329.62729 -329.62729 0.37000913 0.41737676 0.75329057 -0.060639958 -329.62729 0 1864900 -329.62729 -329.62729 0.074476154 -0.025657233 0.13846309 0.1106226 -329.62729 0 1865000 -329.62729 -329.62729 0.029393027 -0.0032860079 0.077790892 0.013674197 -329.62729 0 1865100 -329.62729 -329.62729 0.0021968387 0.00085257874 0.003111522 0.0026264153 -329.62729 0 1865200 -329.62729 -329.62729 0.0040988722 0.004475698 0.0082637508 -0.00044283221 -329.62729 0 1865300 -329.62729 -329.62729 0.0028059398 0.0044628773 0.0012979201 0.0026570219 -329.62729 0 1865400 -329.62729 -329.62729 0.0010775652 0.0022896415 -0.0019875238 0.002930578 -329.62729 0 1865500 -329.62729 -329.62729 0.0017431536 0.0012309965 0.0011236199 0.0028748444 -329.62729 0 1865600 -329.62729 -329.62729 2.2545236e-05 3.4707013e-05 1.015697e-05 2.2771725e-05 -329.62729 0 1865700 -329.62729 -329.62729 6.1295826e-07 6.619346e-07 6.4953332e-07 5.2740687e-07 -329.62729 0 1865766 -329.62729 -329.62729 1.463232e-08 1.0561912e-08 4.0942065e-09 2.9240843e-08 -329.62729 0 Loop time of 1.54238 on 1 procs for 1430 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 = -329.624807103 -329.627292792 -329.627292792 Force two-norm initial, final = 0.850292 7.37554e-11 Force max component initial, final = 0.819623 3.63187e-11 Final line search alpha, max atom move = 1 3.63187e-11 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3184 | 1.3184 | 1.3184 | 0.0 | 85.48 Neigh | 0.030026 | 0.030026 | 0.030026 | 0.0 | 1.95 Comm | 0.050236 | 0.050236 | 0.050236 | 0.0 | 3.26 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.10 Other | | 0.142 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1865766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865766 -329.59133 -329.59133 169.07218 -23.675825 35.290035 495.60233 -329.59133 0 1865800 -329.59269 -329.59269 -6.7686148 -1.6252287 -16.349155 -2.3314609 -329.59269 0 1865900 -329.59274 -329.59274 -0.56756502 -0.28232057 0.26526348 -1.685638 -329.59274 0 1866000 -329.59274 -329.59274 -0.93697759 -2.2755954 -0.42631254 -0.10902481 -329.59274 0 1866100 -329.59274 -329.59274 -0.077887703 -0.1204822 -0.12834423 0.015163319 -329.59274 0 1866200 -329.59274 -329.59274 -0.011012118 0.0078642447 -0.052604493 0.011703893 -329.59274 0 1866300 -329.59274 -329.59274 -0.0077759413 0.0011971586 -0.015405749 -0.0091192334 -329.59274 0 1866338 -329.59274 -329.59274 -0.0050357656 -0.0022088101 -0.0061546517 -0.0067438349 -329.59274 0 Loop time of 0.485429 on 1 procs for 572 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.591325761 -329.592740317 -329.592740317 Force two-norm initial, final = 0.638327 1.99969e-05 Force max component initial, final = 0.615713 8.37807e-06 Final line search alpha, max atom move = 1 8.37807e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39749 | 0.39749 | 0.39749 | 0.0 | 81.88 Neigh | 0.02595 | 0.02595 | 0.02595 | 0.0 | 5.35 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.13 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.13 Other | | 0.04604 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866338 -329.56885 -329.56885 123.08811 8.129362 29.306305 331.82867 -329.56885 0 1866400 -329.56948 -329.56948 3.3758189 5.4770685 0.60611817 4.0442699 -329.56948 0 1866500 -329.5695 -329.5695 -2.3840075 -2.8234366 -0.93836692 -3.3902191 -329.5695 0 1866600 -329.5695 -329.5695 -0.33775212 -0.2051154 -0.70590001 -0.10224095 -329.5695 0 1866700 -329.5695 -329.5695 0.071959297 0.11738025 0.60982328 -0.51132564 -329.5695 0 1866800 -329.5695 -329.5695 0.025469093 0.017720294 0.03566347 0.023023515 -329.5695 0 1866900 -329.5695 -329.5695 0.013585151 0.026758054 0.00035325946 0.013644139 -329.5695 0 1867000 -329.5695 -329.5695 0.0030572613 0.00084730703 0.0051884888 0.0031359879 -329.5695 0 1867100 -329.5695 -329.5695 3.2210994e-05 8.1513832e-05 8.9465918e-05 -7.4346768e-05 -329.5695 0 1867200 -329.5695 -329.5695 0.00014651958 4.0201077e-05 -0.0001029634 0.00050232107 -329.5695 0 1867300 -329.5695 -329.5695 9.6135067e-05 0.00012049679 3.6164252e-05 0.00013174416 -329.5695 0 1867400 -329.5695 -329.5695 2.8522972e-05 1.613571e-05 1.1295827e-05 5.8137379e-05 -329.5695 0 1867497 -329.5695 -329.5695 -5.1771435e-08 5.5477031e-09 -5.4204579e-08 -1.0665743e-07 -329.5695 0 Loop time of 1.23375 on 1 procs for 1159 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 = -329.56885289 -329.569496306 -329.569496306 Force two-norm initial, final = 0.42771 1.49266e-10 Force max component initial, final = 0.412312 1.32527e-10 Final line search alpha, max atom move = 1 1.32527e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 82.83 Neigh | 0.015923 | 0.015923 | 0.015923 | 0.0 | 1.29 Comm | 0.040778 | 0.040778 | 0.040778 | 0.0 | 3.31 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.10 Other | | 0.1536 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867497 -329.55824 -329.55824 65.549479 18.100602 15.557465 162.99037 -329.55824 0 1867500 -329.55827 -329.55827 91.493974 72.809127 74.441119 127.23167 -329.55827 0 1867600 -329.55841 -329.55841 -0.042776561 1.6655303 0.55623117 -2.3500911 -329.55841 0 1867700 -329.55841 -329.55841 -0.17856078 -0.068890962 -0.11192624 -0.35486514 -329.55841 0 1867800 -329.55841 -329.55841 -0.33796281 0.13886633 -0.75191084 -0.40084392 -329.55841 0 1867900 -329.55841 -329.55841 -0.14219062 -0.057552271 -0.18269914 -0.18632045 -329.55841 0 1868000 -329.55841 -329.55841 -0.14920197 -0.17019699 0.019085929 -0.29649486 -329.55841 0 1868100 -329.55841 -329.55841 -0.037516664 0.0054814466 -0.025916987 -0.09211445 -329.55841 0 1868200 -329.55841 -329.55841 -0.021647724 0.11457425 -0.12373939 -0.055778031 -329.55841 0 1868300 -329.55841 -329.55841 0.14174209 0.081956662 0.13763953 0.20563009 -329.55841 0 1868384 -329.55841 -329.55841 0.06114615 0.071257285 0.011475781 0.10070538 -329.55841 0 Loop time of 1.31927 on 1 procs for 887 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 = -329.55824123 -329.558405575 -329.558405575 Force two-norm initial, final = 0.211796 0.000163021 Force max component initial, final = 0.202546 0.000125146 Final line search alpha, max atom move = 1 0.000125146 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 82.28 Neigh | 0.010633 | 0.010633 | 0.010633 | 0.0 | 0.81 Comm | 0.049854 | 0.049854 | 0.049854 | 0.0 | 3.78 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.07 Other | | 0.1722 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1868384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868384 -329.5599 -329.5599 -8.34709 -1.9934173 -3.3008112 -19.747042 -329.5599 0 1868400 -329.55992 -329.55992 -5.8117733 -13.858342 -3.6920747 0.11509708 -329.55992 0 1868500 -329.55992 -329.55992 0.66082204 1.2425005 1.1557368 -0.41577119 -329.55992 0 1868600 -329.55992 -329.55992 0.073806966 0.15078974 0.1737694 -0.10313824 -329.55992 0 1868700 -329.55992 -329.55992 0.014760388 -0.01298344 0.048341104 0.0089234985 -329.55992 0 1868800 -329.55992 -329.55992 0.00022415528 0.0013690347 -0.00060075437 -9.5814478e-05 -329.55992 0 1868873 -329.55992 -329.55992 -8.8833304e-05 -0.00053513738 0.00010148117 0.0001671563 -329.55992 0 Loop time of 0.87248 on 1 procs for 489 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.559904854 -329.55992222 -329.55992222 Force two-norm initial, final = 0.0304134 7.22054e-07 Force max component initial, final = 0.0245408 6.6504e-07 Final line search alpha, max atom move = 1 6.6504e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76779 | 0.76779 | 0.76779 | 0.0 | 88.00 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 2.41 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 1.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.07 Other | | 0.07002 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1868873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868873 -329.57376 -329.57376 -77.632489 -18.373017 -21.949921 -192.57453 -329.57376 0 1868900 -329.57399 -329.57399 3.0084062 6.8454393 -6.4194749 8.5992541 -329.57399 0 1869000 -329.574 -329.574 0.45813599 0.3643122 0.7595876 0.25050817 -329.574 0 1869100 -329.574 -329.574 0.59622925 1.5826843 -0.064029218 0.27003266 -329.574 0 1869200 -329.574 -329.574 0.35229161 0.69130734 0.11910425 0.24646326 -329.574 0 1869300 -329.574 -329.574 -0.05091105 -0.031309301 -0.077251586 -0.044172263 -329.574 0 1869400 -329.574 -329.574 -0.0023797482 -0.0044111299 0.0022165193 -0.0049446342 -329.574 0 1869499 -329.574 -329.574 0.0004756197 5.7712638e-05 0.0012004998 0.0001686466 -329.574 0 Loop time of 0.580077 on 1 procs for 626 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 = -329.573760743 -329.573998978 -329.573998978 Force two-norm initial, final = 0.250152 1.73064e-06 Force max component initial, final = 0.239321 1.49182e-06 Final line search alpha, max atom move = 1 1.49182e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48231 | 0.48231 | 0.48231 | 0.0 | 83.15 Neigh | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.61 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.13 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.13 Other | | 0.05779 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1869499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869499 -329.59933 -329.59933 -129.96695 -4.157665 -35.562837 -350.18035 -329.59933 0 1869500 -329.59937 -329.59937 84.644624 144.40352 125.15226 -15.621908 -329.59937 0 1869600 -329.60009 -329.60009 -0.0044608651 -0.76400058 -0.19657722 0.94719521 -329.60009 0 1869700 -329.60009 -329.60009 0.3074254 -0.033701585 0.77633977 0.17963801 -329.60009 0 1869800 -329.60009 -329.60009 0.22168754 0.10698915 0.021019337 0.53705414 -329.60009 0 1869900 -329.60009 -329.60009 0.24386687 0.53805548 0.38606398 -0.19251885 -329.60009 0 1870000 -329.60009 -329.60009 0.029778588 0.0635868 -0.01548761 0.041236573 -329.60009 0 1870100 -329.60009 -329.60009 0.030731813 0.065684461 -0.0058247566 0.032335734 -329.60009 0 1870200 -329.60009 -329.60009 0.0088504625 0.016651548 0.012356707 -0.0024568679 -329.60009 0 1870300 -329.60009 -329.60009 0.00072876427 -0.0021537007 0.0043145681 2.5425363e-05 -329.60009 0 1870400 -329.60009 -329.60009 0.0005166816 0.0006922142 -0.0012220028 0.0020798333 -329.60009 0 1870477 -329.60009 -329.60009 -0.0013219017 -0.0016188235 -0.0016750083 -0.00067187329 -329.60009 0 Loop time of 1.04083 on 1 procs for 978 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 = -329.599325031 -329.600094279 -329.600094279 Force two-norm initial, final = 0.451874 3.03258e-06 Force max component initial, final = 0.435154 2.08126e-06 Final line search alpha, max atom move = 1 2.08126e-06 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83119 | 0.83119 | 0.83119 | 0.0 | 79.86 Neigh | 0.046309 | 0.046309 | 0.046309 | 0.0 | 4.45 Comm | 0.047492 | 0.047492 | 0.047492 | 0.0 | 4.56 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.11 Other | | 0.1145 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1870477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870477 -329.63582 -329.63582 -170.44691 25.799233 -40.666964 -496.47298 -329.63582 0 1870500 -329.6373 -329.6373 -5.2659597 -9.4749956 3.9894017 -10.312285 -329.6373 0 1870600 -329.63739 -329.63739 0.21714956 0.86962816 -0.0060380308 -0.21214143 -329.63739 0 1870700 -329.6374 -329.6374 -0.30363436 0.033120519 -0.55428314 -0.38974047 -329.6374 0 1870800 -329.6374 -329.6374 -0.081024327 -0.16452247 0.028633349 -0.10718386 -329.6374 0 1870900 -329.6374 -329.6374 0.14489566 0.14588347 0.06544622 0.2233573 -329.6374 0 1871000 -329.6374 -329.6374 -0.013488948 -0.013340502 -0.016577296 -0.010549046 -329.6374 0 1871100 -329.6374 -329.6374 -0.0022166332 -0.0054875598 -0.0044942487 0.0033319088 -329.6374 0 1871200 -329.6374 -329.6374 -0.0012103453 -0.0029260959 -0.00032743407 -0.00037750579 -329.6374 0 1871300 -329.6374 -329.6374 -0.0010365994 -0.001384529 -0.0009262435 -0.00079902569 -329.6374 0 1871400 -329.6374 -329.6374 -4.6165249e-05 8.5116875e-05 -2.0875798e-05 -0.00020273682 -329.6374 0 1871500 -329.6374 -329.6374 7.1146083e-06 1.5981368e-05 3.2774703e-05 -2.7412247e-05 -329.6374 0 1871600 -329.6374 -329.6374 -4.7482944e-08 -2.4528852e-07 1.3749801e-07 -3.4658327e-08 -329.6374 0 1871700 -329.6374 -329.6374 3.2675631e-09 3.2689855e-09 -3.5822993e-09 1.0116003e-08 -329.6374 0 1871745 -329.6374 -329.6374 6.3653061e-09 7.4683625e-09 2.6256546e-09 9.0019013e-09 -329.6374 0 Loop time of 1.32934 on 1 procs for 1268 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 = -329.635821594 -329.637395223 -329.637395223 Force two-norm initial, final = 0.640186 1.62062e-11 Force max component initial, final = 0.616871 1.11852e-11 Final line search alpha, max atom move = 1 1.11852e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1205 | 1.1205 | 1.1205 | 0.0 | 84.29 Neigh | 0.019777 | 0.019777 | 0.019777 | 0.0 | 1.49 Comm | 0.035222 | 0.035222 | 0.035222 | 0.0 | 2.65 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.11 Other | | 0.1521 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871745 -329.68266 -329.68266 -209.79303 46.599507 -38.099195 -637.87941 -329.68266 0 1871800 -329.68526 -329.68526 0.2048023 -2.5059507 2.1283129 0.99204475 -329.68526 0 1871900 -329.68531 -329.68531 0.17000264 0.1545458 0.21961721 0.13584493 -329.68531 0 1872000 -329.68532 -329.68532 0.18112139 -0.13596768 0.21835469 0.46097717 -329.68532 0 1872100 -329.68532 -329.68532 -0.044443399 -0.054348037 -0.016952591 -0.062029569 -329.68532 0 1872200 -329.68532 -329.68532 0.023278716 0.048543237 0.031609037 -0.010316127 -329.68532 0 1872300 -329.68532 -329.68532 5.0781925e-05 -0.00028087699 -0.00040764123 0.00084086399 -329.68532 0 1872400 -329.68532 -329.68532 -1.6443497e-06 -4.4728694e-05 4.2791562e-06 3.5516488e-05 -329.68532 0 1872409 -329.68532 -329.68532 -7.487432e-05 -3.7064007e-05 -0.00025297612 6.5417169e-05 -329.68532 0 Loop time of 1.13182 on 1 procs for 664 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 = -329.682664153 -329.685315543 -329.685315543 Force two-norm initial, final = 0.822086 3.33602e-07 Force max component initial, final = 0.792439 3.14223e-07 Final line search alpha, max atom move = 1 3.14223e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90611 | 0.90611 | 0.90611 | 0.0 | 80.06 Neigh | 0.049968 | 0.049968 | 0.049968 | 0.0 | 4.41 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 1.59 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1567 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872409 -329.73967 -329.73967 -253.6514 50.676545 -31.63658 -779.99415 -329.73967 0 1872500 -329.74368 -329.74368 -8.0981742 -5.3938659 -9.4267425 -9.4739142 -329.74368 0 1872600 -329.7437 -329.7437 0.10100875 0.13563322 -0.057621002 0.22501404 -329.7437 0 1872700 -329.7437 -329.7437 0.43621823 0.23964186 -0.047932744 1.1169456 -329.7437 0 1872797 -329.7437 -329.7437 0.0094294813 0.056126297 -0.03488298 0.0070451265 -329.7437 0 Loop time of 0.371978 on 1 procs for 388 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.739667878 -329.743700041 -329.743700041 Force two-norm initial, final = 1.00334 0.000115171 Force max component initial, final = 0.968789 6.96853e-05 Final line search alpha, max atom move = 1 6.96853e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27798 | 0.27798 | 0.27798 | 0.0 | 74.73 Neigh | 0.048524 | 0.048524 | 0.048524 | 0.0 | 13.04 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 3.21 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.10 Other | | 0.03308 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872797 -329.80703 -329.80703 -305.38304 35.465771 -28.815678 -922.79922 -329.80703 0 1872800 -329.80771 -329.80771 225.86035 30.889402 83.997025 562.69461 -329.80771 0 1872900 -329.81269 -329.81269 -0.17042435 1.1368533 -2.0059125 0.35778614 -329.81269 0 1873000 -329.81274 -329.81274 4.8349009 4.9740748 7.3336613 2.1969666 -329.81274 0 1873100 -329.81274 -329.81274 0.57375379 0.41258142 0.98404684 0.32463312 -329.81274 0 1873200 -329.81274 -329.81274 0.34180459 0.63784963 0.45520221 -0.067638061 -329.81274 0 1873300 -329.81274 -329.81274 0.19028558 0.08862717 0.37122699 0.11100259 -329.81274 0 1873400 -329.81274 -329.81274 -0.075293825 -0.079288374 -0.099054542 -0.047538558 -329.81274 0 1873480 -329.81274 -329.81274 -0.068028735 -0.034235004 -0.084432394 -0.085418806 -329.81274 0 Loop time of 0.798712 on 1 procs for 683 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 = -329.807027645 -329.812740807 -329.812740807 Force two-norm initial, final = 1.18449 0.000156056 Force max component initial, final = 1.14588 0.000106082 Final line search alpha, max atom move = 1 0.000106082 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68052 | 0.68052 | 0.68052 | 0.0 | 85.20 Neigh | 0.04036 | 0.04036 | 0.04036 | 0.0 | 5.05 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 2.46 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.05725 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873480 -329.88521 -329.88521 -355.92617 7.8124422 -26.659561 -1048.9314 -329.88521 0 1873500 -329.89212 -329.89212 10.04472 24.91015 -16.339088 21.5631 -329.89212 0 1873600 -329.89283 -329.89283 14.22699 33.16325 0.48251669 9.0352032 -329.89283 0 1873700 -329.89285 -329.89285 -0.71109283 -1.4583121 -1.2682949 0.59332847 -329.89285 0 1873800 -329.89285 -329.89285 -0.98298427 -2.2286133 -0.11937825 -0.60096126 -329.89285 0 1873900 -329.89285 -329.89285 -0.020838163 0.097269141 0.14003175 -0.29981538 -329.89285 0 1874000 -329.89285 -329.89285 0.14609725 0.085953881 -0.0091057529 0.36144363 -329.89285 0 1874100 -329.89285 -329.89285 -0.0057102259 -0.0064470922 -0.0071089531 -0.0035746325 -329.89285 0 1874200 -329.89285 -329.89285 1.5131472e-05 -2.0464463e-05 4.7264968e-05 1.8593912e-05 -329.89285 0 1874267 -329.89285 -329.89285 7.2823009e-11 4.6730998e-10 -3.5818352e-08 3.5569511e-08 -329.89285 0 Loop time of 0.66512 on 1 procs for 787 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 = -329.88520583 -329.89285226 -329.89285226 Force two-norm initial, final = 1.34555 4.20156e-10 Force max component initial, final = 1.30213 9.23499e-11 Final line search alpha, max atom move = 0.5 4.6175e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53167 | 0.53167 | 0.53167 | 0.0 | 79.94 Neigh | 0.036204 | 0.036204 | 0.036204 | 0.0 | 5.44 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 5.43 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.06017 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874267 -329.97452 -329.97452 -401.25528 -29.614855 -26.796574 -1147.3544 -329.97452 0 1874300 -329.98354 -329.98354 -77.99785 -75.97239 -198.0376 40.01644 -329.98354 0 1874400 -329.98403 -329.98403 -5.3529817 -14.112971 1.5217423 -3.4677166 -329.98403 0 1874500 -329.98404 -329.98404 -0.97834989 -0.35033798 -2.3475864 -0.23712532 -329.98404 0 1874600 -329.98404 -329.98404 -0.54315673 -0.62237183 0.00050843445 -1.0076068 -329.98404 0 1874700 -329.98404 -329.98404 0.15093948 0.13169797 0.16574333 0.15537714 -329.98404 0 1874768 -329.98404 -329.98404 0.0017884391 0.0051398102 0.037183969 -0.036958462 -329.98404 0 Loop time of 0.900629 on 1 procs for 501 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 = -329.974521479 -329.984038949 -329.984038949 Force two-norm initial, final = 1.47359 7.18662e-05 Force max component initial, final = 1.42382 4.61268e-05 Final line search alpha, max atom move = 1 4.61268e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68816 | 0.68816 | 0.68816 | 0.0 | 76.41 Neigh | 0.11277 | 0.11277 | 0.11277 | 0.0 | 12.52 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 1.63 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.08437 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874768 -330.07379 -330.07379 -431.28604 -64.27134 -22.326808 -1207.26 -330.07379 0 1874800 -330.0843 -330.0843 -118.4958 -2.7663393 -155.50407 -197.21701 -330.0843 0 1874900 -330.08481 -330.08481 -7.7410144 -18.460604 8.872658 -13.635097 -330.08481 0 1875000 -330.08484 -330.08484 -1.8927961 -5.5661126 0.33405446 -0.44633018 -330.08484 0 1875100 -330.08485 -330.08485 -1.3896732 -1.440253 -3.5552867 0.82651995 -330.08485 0 1875200 -330.08485 -330.08485 1.1984346 2.439208 1.4399429 -0.28384696 -330.08485 0 1875300 -330.08485 -330.08485 0.26651815 0.18761017 0.00087559401 0.61106868 -330.08485 0 1875400 -330.08485 -330.08485 0.063382159 0.1620946 -0.0027753479 0.030827222 -330.08485 0 1875500 -330.08485 -330.08485 0.029284841 0.11606523 -0.05964711 0.031436399 -330.08485 0 1875600 -330.08485 -330.08485 -0.00068363495 -0.0018372312 0.0065374875 -0.0067511612 -330.08485 0 1875700 -330.08485 -330.08485 0.00010392638 0.00013608616 6.7743809e-05 0.00010794916 -330.08485 0 1875800 -330.08485 -330.08485 -1.7524496e-05 -2.3614189e-05 -2.4685255e-05 -4.2740431e-06 -330.08485 0 1875844 -330.08485 -330.08485 6.4806962e-07 4.2862184e-06 4.630438e-06 -6.9724475e-06 -330.08485 0 Loop time of 1.49086 on 1 procs for 1076 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 = -330.073792914 -330.084847417 -330.084847417 Force two-norm initial, final = 1.55418 1.17474e-08 Force max component initial, final = 1.49761 8.651e-09 Final line search alpha, max atom move = 1 8.651e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 76.84 Neigh | 0.15019 | 0.15019 | 0.15019 | 0.0 | 10.07 Comm | 0.068598 | 0.068598 | 0.068598 | 0.0 | 4.60 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.07 Other | | 0.1253 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875844 -330.17941 -330.17941 -431.03943 -81.863218 1.5351926 -1212.7903 -330.17941 0 1875900 -330.19097 -330.19097 -37.347566 -51.161623 -35.624328 -25.256748 -330.19097 0 1876000 -330.19124 -330.19124 -0.86761432 -9.3298344 4.2185474 2.508444 -330.19124 0 1876100 -330.19125 -330.19125 0.15311907 0.24232731 0.25920939 -0.042179498 -330.19125 0 1876200 -330.19125 -330.19125 -0.0010999766 0.044531332 -0.052753185 0.0049219235 -330.19125 0 1876300 -330.19125 -330.19125 -0.0016006439 -0.0022493589 -0.0031646219 0.00061204902 -330.19125 0 1876400 -330.19125 -330.19125 -0.00072143525 -0.0015046581 -0.00095481419 0.00029516651 -330.19125 0 1876500 -330.19125 -330.19125 0.00026300635 -0.00093980036 6.7251346e-05 0.0016615681 -330.19125 0 1876600 -330.19125 -330.19125 -1.0312474e-05 5.2571752e-05 6.7773553e-05 -0.00015128273 -330.19125 0 1876700 -330.19125 -330.19125 -1.2591672e-07 -1.0746533e-07 -1.6368535e-07 -1.0659948e-07 -330.19125 0 1876800 -330.19125 -330.19125 7.5521356e-09 -8.6603914e-10 3.2963243e-08 -9.4407968e-09 -330.19125 0 1876801 -330.19125 -330.19125 -3.2402687e-08 -3.4883525e-08 -1.8360512e-08 -4.3964024e-08 -330.19125 0 Loop time of 1.50404 on 1 procs for 957 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 = -330.179411026 -330.191247889 -330.191247889 Force two-norm initial, final = 1.56489 7.48231e-11 Force max component initial, final = 1.50389 5.45299e-11 Final line search alpha, max atom move = 1 5.45299e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 81.56 Neigh | 0.076306 | 0.076306 | 0.076306 | 0.0 | 5.07 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 2.48 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1627 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876801 -330.28499 -330.28499 -406.47933 -98.96905 41.291706 -1161.7607 -330.28499 0 1876900 -330.29666 -330.29666 23.89045 19.945103 41.021517 10.704729 -330.29666 0 1877000 -330.29671 -330.29671 0.98910989 -2.220626 5.033657 0.15429866 -330.29671 0 1877100 -330.29671 -330.29671 -3.2262976 -3.5900653 -1.7677906 -4.321037 -330.29671 0 1877200 -330.29671 -330.29671 -0.066982766 -0.06439183 0.17606631 -0.31262278 -330.29671 0 1877300 -330.29671 -330.29671 0.00092267526 0.0010018583 0.00081178913 0.00095437835 -330.29671 0 1877400 -330.29671 -330.29671 7.0002064e-06 1.5532713e-05 -2.2729e-06 7.7408063e-06 -330.29671 0 1877500 -330.29671 -330.29671 -3.1260228e-06 -4.7446735e-06 -1.5871151e-06 -3.0462799e-06 -330.29671 0 1877518 -330.29671 -330.29671 1.595277e-06 1.6791203e-06 1.0651298e-06 2.0415809e-06 -330.29671 0 Loop time of 1.26752 on 1 procs for 717 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 = -330.284986495 -330.296708127 -330.296708127 Force two-norm initial, final = 1.50428 3.56084e-09 Force max component initial, final = 1.44009 2.53147e-09 Final line search alpha, max atom move = 1 2.53147e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 79.92 Neigh | 0.067086 | 0.067086 | 0.067086 | 0.0 | 5.29 Comm | 0.040864 | 0.040864 | 0.040864 | 0.0 | 3.22 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.1457 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 107 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 : 1877518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877518 -330.3827 -330.3827 -367.80081 -136.22277 81.142295 -1048.322 -330.3827 0 1877600 -330.39307 -330.39307 12.315066 13.17032 12.288895 11.485984 -330.39307 0 1877700 -330.39316 -330.39316 -1.178728 0.11643011 -2.0251176 -1.6274966 -330.39316 0 1877800 -330.39316 -330.39316 -0.24890126 -0.39541235 -0.12189365 -0.22939778 -330.39316 0 1877900 -330.39316 -330.39316 -0.014574459 -0.034070228 -0.0096744588 2.1310608e-05 -330.39316 0 1878000 -330.39316 -330.39316 -0.00073124381 -0.000316862 -0.00012739229 -0.0017494771 -330.39316 0 1878100 -330.39316 -330.39316 -0.0011311726 -0.0017018529 -0.0015640287 -0.00012763626 -330.39316 0 1878200 -330.39316 -330.39316 -2.7495473e-05 -5.6405731e-06 -3.797877e-05 -3.8867076e-05 -330.39316 0 1878300 -330.39316 -330.39316 4.6983531e-10 -7.1076798e-10 -8.5859392e-10 2.9788678e-09 -330.39316 0 1878347 -330.39316 -330.39316 1.7889124e-08 2.1207583e-08 1.3922228e-08 1.853756e-08 -330.39316 0 Loop time of 1.15955 on 1 procs for 829 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 = -330.382700485 -330.393162801 -330.393162801 Force two-norm initial, final = 1.36829 4.94573e-11 Force max component initial, final = 1.29906 2.62678e-11 Final line search alpha, max atom move = 1 2.62678e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93519 | 0.93519 | 0.93519 | 0.0 | 80.65 Neigh | 0.086562 | 0.086562 | 0.086562 | 0.0 | 7.47 Comm | 0.045395 | 0.045395 | 0.045395 | 0.0 | 3.91 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.07 Other | | 0.09147 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878347 -330.46432 -330.46432 -302.97242 -179.65943 120.03136 -849.28919 -330.46432 0 1878400 -330.47181 -330.47181 5.6208753 18.536952 -6.9768803 5.3025539 -330.47181 0 1878500 -330.47206 -330.47206 -9.925088 20.381802 -20.45042 -29.706646 -330.47206 0 1878600 -330.47208 -330.47208 0.82496105 0.30915139 1.4506684 0.71506337 -330.47208 0 1878700 -330.47208 -330.47208 -0.0094696505 0.57832439 -2.1766628 1.5699295 -330.47208 0 1878800 -330.47208 -330.47208 -0.28809911 -0.26029314 -0.15782751 -0.44617667 -330.47208 0 1878900 -330.47208 -330.47208 0.73838619 0.11233428 1.9057462 0.19707809 -330.47208 0 1879000 -330.47208 -330.47208 -0.0073435759 -0.098055592 -0.013599763 0.089624627 -330.47208 0 1879100 -330.47208 -330.47208 0.002623023 0.023230984 -0.038347952 0.022986037 -330.47208 0 1879115 -330.47208 -330.47208 -0.00080227303 -0.0003381544 -0.0025615021 0.00049283742 -330.47208 0 Loop time of 0.619752 on 1 procs for 768 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 = -330.464316109 -330.472079386 -330.472079386 Force two-norm initial, final = 1.13096 8.48846e-06 Force max component initial, final = 1.05212 3.17167e-06 Final line search alpha, max atom move = 1 3.17167e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49526 | 0.49526 | 0.49526 | 0.0 | 79.91 Neigh | 0.044047 | 0.044047 | 0.044047 | 0.0 | 7.11 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.05985 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879115 -330.52251 -330.52251 -191.46878 -194.99594 161.27795 -540.68836 -330.52251 0 1879200 -330.5262 -330.5262 8.1973633 16.995106 0.31736731 7.279617 -330.5262 0 1879300 -330.52628 -330.52628 1.0886094 1.0296602 1.1533084 1.0828595 -330.52628 0 1879400 -330.52628 -330.52628 1.8112282 3.2420799 -0.75798736 2.9495922 -330.52628 0 1879500 -330.52628 -330.52628 1.3117854 1.3331929 1.4668367 1.1353267 -330.52628 0 1879600 -330.52628 -330.52628 -0.11921149 -0.18557145 -0.079648253 -0.092414748 -330.52628 0 1879700 -330.52628 -330.52628 -0.1043681 -0.053947118 -0.17412699 -0.085030189 -330.52628 0 1879800 -330.52628 -330.52628 -0.041706615 -0.078816843 -0.02430607 -0.021996932 -330.52628 0 1879896 -330.52628 -330.52628 -0.00090247173 0.0038821322 0.00053563927 -0.0071251867 -330.52628 0 Loop time of 0.768123 on 1 procs for 781 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 = -330.52250588 -330.526277828 -330.526277828 Force two-norm initial, final = 0.768501 1.08718e-05 Force max component initial, final = 0.669646 8.82667e-06 Final line search alpha, max atom move = 1 8.82667e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61292 | 0.61292 | 0.61292 | 0.0 | 79.79 Neigh | 0.035059 | 0.035059 | 0.035059 | 0.0 | 4.56 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 4.57 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.08423 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1879896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879896 -330.55327 -330.55327 -70.430181 -190.95473 195.57123 -215.90704 -330.55327 0 1879900 -330.55346 -330.55346 -249.54299 -95.704135 -322.1751 -330.74975 -330.55346 0 1880000 -330.55403 -330.55403 0.29487981 0.86919816 7.3714165 -7.3559752 -330.55403 0 1880100 -330.55403 -330.55403 0.24505026 0.33004245 -0.03479904 0.43990738 -330.55403 0 1880200 -330.55403 -330.55403 0.33664427 0.13423237 0.67292266 0.2027778 -330.55403 0 1880300 -330.55403 -330.55403 0.35851183 0.08651685 0.36187561 0.62714303 -330.55403 0 1880400 -330.55403 -330.55403 0.020506487 0.036102175 -0.0036527115 0.029069998 -330.55403 0 1880500 -330.55403 -330.55403 0.0010603916 0.002674174 -8.8242716e-05 0.00059524363 -330.55403 0 1880600 -330.55403 -330.55403 -1.0450258e-06 0.001287411 -0.0010944349 -0.00019611115 -330.55403 0 1880699 -330.55403 -330.55403 -1.4768903e-08 -4.0630079e-08 -4.9757222e-08 4.6080591e-08 -330.55403 0 Loop time of 0.891434 on 1 procs for 803 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 = -330.553271429 -330.554031676 -330.554031676 Force two-norm initial, final = 0.440595 4.47191e-10 Force max component initial, final = 0.267356 9.77341e-11 Final line search alpha, max atom move = 1 9.77341e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76804 | 0.76804 | 0.76804 | 0.0 | 86.16 Neigh | 0.022637 | 0.022637 | 0.022637 | 0.0 | 2.54 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.17 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.08048 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1880699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880699 -330.55854 -330.55854 -8.8091487 -212.61776 216.00199 -29.811672 -330.55854 0 1880700 -330.55862 -330.55862 29.415837 26.86915 25.966413 35.411948 -330.55862 0 1880800 -330.55865 -330.55865 1.0582185 1.2901199 1.2001795 0.68435612 -330.55865 0 1880900 -330.55865 -330.55865 0.056514205 -0.11785235 -0.11317218 0.40056715 -330.55865 0 1881000 -330.55865 -330.55865 0.19030801 0.10271409 0.086405578 0.38180436 -330.55865 0 1881100 -330.55865 -330.55865 0.00043032476 -0.037966174 0.058578249 -0.019321101 -330.55865 0 1881200 -330.55865 -330.55865 -0.0022966248 -0.0093639883 -0.00063918641 0.0031133004 -330.55865 0 1881300 -330.55865 -330.55865 -8.3484243e-06 -5.9537469e-05 3.5838691e-05 -1.3464953e-06 -330.55865 0 1881329 -330.55865 -330.55865 8.621218e-07 -5.5244984e-06 -1.8295689e-06 9.9404327e-06 -330.55865 0 Loop time of 0.844807 on 1 procs for 630 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558538492 -330.558647179 -330.558647179 Force two-norm initial, final = 0.377584 1.5742e-08 Force max component initial, final = 0.267455 1.23085e-08 Final line search alpha, max atom move = 1 1.23085e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74099 | 0.74099 | 0.74099 | 0.0 | 87.71 Neigh | 0.004323 | 0.004323 | 0.004323 | 0.0 | 0.51 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 1.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.08 Other | | 0.08252 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881329 -330.54421 -330.54421 25.31911 -233.78127 221.49873 88.239863 -330.54421 0 1881400 -330.54441 -330.54441 0.83284944 -2.6814115 2.1177169 3.062243 -330.54441 0 1881500 -330.54442 -330.54442 0.91823399 0.054831388 -0.78020175 3.4800723 -330.54442 0 1881600 -330.54442 -330.54442 0.29520178 -0.09372116 0.45248326 0.52684324 -330.54442 0 1881700 -330.54442 -330.54442 0.48978413 0.65257814 0.28400052 0.53277372 -330.54442 0 1881800 -330.54442 -330.54442 -0.12825228 -0.11978421 -0.11696586 -0.14800678 -330.54442 0 1881900 -330.54442 -330.54442 -0.016392934 -0.029887731 -0.065001721 0.045710649 -330.54442 0 1882000 -330.54442 -330.54442 -0.058757525 -0.076125708 0.043660702 -0.14380757 -330.54442 0 1882100 -330.54442 -330.54442 0.0011587749 0.0051396598 -0.00086565101 -0.00079768413 -330.54442 0 1882200 -330.54442 -330.54442 0.00071144152 0.00063702022 0.00058636436 0.00091093996 -330.54442 0 1882300 -330.54442 -330.54442 3.7441792e-06 -1.177452e-05 2.1531592e-05 1.4754646e-06 -330.54442 0 1882400 -330.54442 -330.54442 -1.9652518e-09 -6.8462215e-08 2.054625e-08 4.2020209e-08 -330.54442 0 1882500 -330.54442 -330.54442 -1.9097717e-09 -2.4950224e-09 2.2242248e-09 -5.4585176e-09 -330.54442 0 1882509 -330.54442 -330.54442 -7.9941104e-10 -2.9236135e-09 -2.7574086e-09 3.282789e-09 -330.54442 0 Loop time of 1.49085 on 1 procs for 1180 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 = -330.544210121 -330.544415832 -330.544415832 Force two-norm initial, final = 0.415209 8.26011e-12 Force max component initial, final = 0.289467 4.06452e-12 Final line search alpha, max atom move = 1 4.06452e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3098 | 1.3098 | 1.3098 | 0.0 | 87.86 Neigh | 0.0077744 | 0.0077744 | 0.0077744 | 0.0 | 0.52 Comm | 0.054059 | 0.054059 | 0.054059 | 0.0 | 3.63 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.09 Other | | 0.1177 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 18 Dangerous builds = 9 All done Total wall time: 0:28:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 Created orthogonal box = (0 0 0) to (5.00929 2.89212 136.961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67906 5.78423 7.08421 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13969 -329.13969 3400.1422 -526.09221 -526.09221 11252.611 -329.13969 0 100 -330.08951 -330.08951 404.30195 367.39319 319.10881 526.40385 -330.08951 0 200 -330.09596 -330.09596 -14.486246 -8.4617544 -6.9349187 -28.062066 -330.09596 0 300 -330.09704 -330.09704 -1.6156248 -1.9115637 2.8958293 -5.8311399 -330.09704 0 400 -330.35047 -330.35047 -289.56259 -1024.8102 721.76497 -565.64251 -330.35047 0 500 -330.4829 -330.4829 -758.77174 -346.36165 -1080.4844 -849.46917 -330.4829 0 600 -330.52325 -330.52325 321.5782 588.72535 811.00098 -434.99173 -330.52325 0 700 -330.53741 -330.53741 21.560334 40.804812 8.2390762 15.637113 -330.53741 0 800 -330.55481 -330.55481 78.433929 -85.205937 179.62363 140.88409 -330.55481 0 900 -330.55853 -330.55853 -4.1805125 0.88443896 -6.6703875 -6.7555888 -330.55853 0 1000 -330.56079 -330.56079 2.5396665 -1.2611086 2.1772243 6.7028839 -330.56079 0 1100 -330.56217 -330.56217 8.1326322 9.550639 7.728307 7.1189508 -330.56217 0 1200 -330.56426 -330.56426 -32.332083 -25.233049 -39.863901 -31.899297 -330.56426 0 1300 -330.56553 -330.56553 0.51307212 0.56569697 1.274475 -0.30095566 -330.56553 0 1400 -330.56559 -330.56559 -1.2203991 -17.832812 2.0236952 12.147919 -330.56559 0 1500 -330.56561 -330.56561 1.9975514 4.6164784 -2.0356129 3.4117886 -330.56561 0 1600 -330.56561 -330.56561 4.4897186 1.2641811 1.678156 10.526819 -330.56561 0 1700 -330.56562 -330.56562 2.4793336 1.1269259 0.47511478 5.8359601 -330.56562 0 1800 -330.56563 -330.56563 2.9603392 1.8605926 4.8398487 2.1805762 -330.56563 0 1900 -330.56564 -330.56564 -1.5486993 0.4982462 -1.9795936 -3.1647507 -330.56564 0 2000 -330.56564 -330.56564 -1.6665818 -4.2680732 -1.1076164 0.37594423 -330.56564 0 2100 -330.56564 -330.56564 -0.91671707 -1.7927177 -1.4575636 0.50013009 -330.56564 0 2200 -330.56564 -330.56564 -1.5912546 -3.2657005 -1.567955 0.059891784 -330.56564 0 2300 -330.56564 -330.56564 -1.1375389 -1.3572091 0.17422932 -2.2296369 -330.56564 0 2400 -330.56564 -330.56564 -0.39749979 0.085376331 -0.87080282 -0.40707289 -330.56564 0 2500 -330.56564 -330.56564 0.012266607 0.089262371 -0.17175406 0.11929151 -330.56564 0 2600 -330.56564 -330.56564 -0.037996327 -0.044737385 -0.04140116 -0.027850437 -330.56564 0 2611 -330.56564 -330.56564 -0.0014432504 0.0095967406 0.0020062049 -0.015932697 -330.56564 0 Loop time of 2.86905 on 1 procs for 2611 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 = -329.139694767 -330.565642661 -330.565642661 Force two-norm initial, final = 15.1183 6.07934e-05 Force max component initial, final = 13.9358 1.97326e-05 Final line search alpha, max atom move = 1 1.97326e-05 Iterations, force evaluations = 2611 5216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0293 | 2.0293 | 2.0293 | 0.0 | 70.73 Neigh | 0.47408 | 0.47408 | 0.47408 | 0.0 | 16.52 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 3.92 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2529 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 976 Dangerous builds = 589 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2611 -329.00282 -329.00282 3659.7291 1424.6126 -2436.7148 11991.289 -329.00282 0 2700 -330.20712 -330.20712 466.71403 544.96599 162.37756 692.79855 -330.20712 0 2800 -330.43049 -330.43049 736.22569 115.13431 1122.0346 971.5081 -330.43049 0 2900 -330.54188 -330.54188 -166.14875 -113.98618 -166.15712 -218.30295 -330.54188 0 3000 -330.55568 -330.55568 -7.691869 -4.5183127 -22.102271 3.5449769 -330.55568 0 3100 -330.55782 -330.55782 -23.913085 -17.485924 -29.304364 -24.948968 -330.55782 0 3200 -330.55863 -330.55863 -17.052861 40.034157 -19.845711 -71.347031 -330.55863 0 3300 -330.55906 -330.55906 12.346964 23.813808 9.7928057 3.4342781 -330.55906 0 3400 -330.55914 -330.55914 -0.86196893 0.026325372 -1.5699872 -1.042245 -330.55914 0 3500 -330.55928 -330.55928 3.8876293 6.0129823 6.4142987 -0.76439306 -330.55928 0 3600 -330.55932 -330.55932 17.138952 12.916106 7.5247542 30.975997 -330.55932 0 3700 -330.55944 -330.55944 -13.18025 -12.56183 0.14909294 -27.128014 -330.55944 0 3800 -330.55945 -330.55945 5.4523525 5.2174715 5.2891498 5.8504362 -330.55945 0 3900 -330.55946 -330.55946 -2.5373353 -2.2867635 -5.3241384 -0.0011039969 -330.55946 0 4000 -330.55947 -330.55947 -1.4345702 -1.2232693 -1.0087516 -2.0716898 -330.55947 0 4100 -330.55947 -330.55947 0.41720673 -0.021879518 0.59647184 0.67702785 -330.55947 0 4200 -330.55947 -330.55947 -0.11233013 0.069753659 -0.79514144 0.38839739 -330.55947 0 4300 -330.55947 -330.55947 -0.64470197 -1.2444592 -0.53728079 -0.15236593 -330.55947 0 4400 -330.55947 -330.55947 -0.045227112 -0.61764616 0.11996778 0.36199704 -330.55947 0 4500 -330.55947 -330.55947 0.059435258 0.11535851 0.010191115 0.052756152 -330.55947 0 4600 -330.55947 -330.55947 -0.0065839105 -0.001792346 -0.027901327 0.0099419411 -330.55947 0 4700 -330.55947 -330.55947 -0.14130285 -0.21812322 -0.070460653 -0.13532468 -330.55947 0 4743 -330.55947 -330.55947 0.0055740536 0.014839189 0.0023988885 -0.00051591681 -330.55947 0 Loop time of 2.71218 on 1 procs for 2132 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 = -329.002823182 -330.559470222 -330.559470222 Force two-norm initial, final = 16.43 3.49245e-05 Force max component initial, final = 14.8471 1.83267e-05 Final line search alpha, max atom move = 1 1.83267e-05 Iterations, force evaluations = 2132 4260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0591 | 2.0591 | 2.0591 | 0.0 | 75.92 Neigh | 0.2994 | 0.2994 | 0.2994 | 0.0 | 11.04 Comm | 0.092546 | 0.092546 | 0.092546 | 0.0 | 3.41 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2607 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 592 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4743 -330.5592 -330.5592 -0.018866761 -36.307673 35.539174 0.71189827 -330.5592 0 4800 -330.5592 -330.5592 0.012498225 0.0066127261 0.0002397393 0.030642208 -330.5592 0 4900 -330.5592 -330.5592 0.018597879 0.031689791 -0.032276865 0.05638071 -330.5592 0 5000 -330.5592 -330.5592 0.0028793025 0.0014741777 0.0016280788 0.005535651 -330.5592 0 5100 -330.5592 -330.5592 5.9918805e-07 4.0841938e-05 4.1647456e-05 -8.069183e-05 -330.5592 0 5121 -330.5592 -330.5592 -4.152174e-07 -0.00015893153 0.00017266637 -1.4980497e-05 -330.5592 0 Loop time of 0.591539 on 1 procs for 378 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 = -330.559200658 -330.559203294 -330.559203294 Force two-norm initial, final = 0.0629521 2.92147e-07 Force max component initial, final = 0.044956 2.13784e-07 Final line search alpha, max atom move = 1 2.13784e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50003 | 0.50003 | 0.50003 | 0.0 | 84.53 Neigh | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.14 Comm | 0.044576 | 0.044576 | 0.044576 | 0.0 | 7.54 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.07 Other | | 0.04563 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 5121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5121 -330.55841 -330.55841 1.9126877 -36.644807 36.562778 5.8200919 -330.55841 0 5200 -330.55841 -330.55841 -0.025827296 0.19361409 -0.14237542 -0.12872056 -330.55841 0 5300 -330.55841 -330.55841 0.012134027 0.0012079797 0.019424442 0.015769659 -330.55841 0 5400 -330.55841 -330.55841 -0.00024600557 0.00033063916 -0.0011211315 5.2475576e-05 -330.55841 0 5500 -330.55841 -330.55841 -2.802545e-07 -1.5900004e-06 1.5620199e-06 -8.1278305e-07 -330.55841 0 5544 -330.55841 -330.55841 1.5352738e-07 5.4984999e-07 -4.8850783e-07 3.9923996e-07 -330.55841 0 Loop time of 0.693194 on 1 procs for 423 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 = -330.558409991 -330.558413109 -330.558413109 Force two-norm initial, final = 0.0645684 1.03785e-09 Force max component initial, final = 0.0453734 6.8086e-10 Final line search alpha, max atom move = 1 6.8086e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58541 | 0.58541 | 0.58541 | 0.0 | 84.45 Neigh | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.14 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.07 Other | | 0.08015 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 5544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5544 -330.55712 -330.55712 2.8101987 -37.098932 36.455219 9.0743087 -330.55712 0 5600 -330.55712 -330.55712 -0.0091554535 0.0056236678 -0.016593839 -0.016496189 -330.55712 0 5700 -330.55712 -330.55712 0.0308871 -0.083439872 0.057484952 0.11861622 -330.55712 0 5800 -330.55712 -330.55712 -0.0010032623 -0.0017876152 0.0004170007 -0.0016391722 -330.55712 0 5900 -330.55712 -330.55712 0.0017601466 0.021159054 -0.01466082 -0.0012177942 -330.55712 0 6000 -330.55712 -330.55712 0.0020203616 0.001850924 0.0023533473 0.0018568136 -330.55712 0 6100 -330.55712 -330.55712 1.4428838e-05 1.1343156e-05 1.4666627e-05 1.7276731e-05 -330.55712 0 6200 -330.55712 -330.55712 3.5358159e-06 3.8216053e-06 3.2527632e-06 3.5330792e-06 -330.55712 0 6300 -330.55712 -330.55712 -1.7483266e-10 -3.922166e-09 3.4685798e-09 -7.0911804e-11 -330.55712 0 6338 -330.55712 -330.55712 1.4315801e-08 2.1631642e-08 1.1230003e-08 1.0085759e-08 -330.55712 0 Loop time of 0.812883 on 1 procs for 794 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.557117519 -330.557121443 -330.557121443 Force two-norm initial, final = 0.065521 3.28356e-11 Force max component initial, final = 0.0459358 2.67858e-11 Final line search alpha, max atom move = 1 2.67858e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70743 | 0.70743 | 0.70743 | 0.0 | 87.03 Neigh | 0.016451 | 0.016451 | 0.016451 | 0.0 | 2.02 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 2.41 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.06841 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 6338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6338 -330.55535 -330.55535 3.2032162 -37.440665 35.944282 11.106031 -330.55535 0 6400 -330.55535 -330.55535 -0.19029408 -0.22667288 -0.19311537 -0.151094 -330.55535 0 6450 -330.55535 -330.55535 0.028701968 0.0383551 0.04354731 0.0042034942 -330.55535 0 Loop time of 0.159082 on 1 procs for 112 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 = -330.555346658 -330.555351068 -330.555351068 Force two-norm initial, final = 0.0659076 7.82448e-05 Force max component initial, final = 0.046359 5.39178e-05 Final line search alpha, max atom move = 1 5.39178e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14809 | 0.14809 | 0.14809 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 1.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.07 Other | | 0.008415 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 6450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6450 -330.55312 -330.55312 3.4531328 -38.292264 36.017618 12.634044 -330.55312 0 6500 -330.55313 -330.55313 0.088852256 -0.15720544 0.23467607 0.18908614 -330.55313 0 6600 -330.55313 -330.55313 -0.045416311 -0.040634802 -0.035454911 -0.060159218 -330.55313 0 6700 -330.55313 -330.55313 0.0034122127 0.0081238671 0.0052041395 -0.0030913685 -330.55313 0 6730 -330.55313 -330.55313 -0.00017723132 -6.5272219e-05 -0.00023683599 -0.00022958576 -330.55313 0 Loop time of 0.481951 on 1 procs for 280 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 = -330.553122673 -330.553127595 -330.553127595 Force two-norm initial, final = 0.0671767 4.22752e-07 Force max component initial, final = 0.0474136 2.93238e-07 Final line search alpha, max atom move = 1 2.93238e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 81.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071964 | 0.0071964 | 0.0071964 | 0.0 | 1.49 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.08393 | | | 17.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 6730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6730 -330.55047 -330.55047 4.6114722 -37.984827 35.707197 16.112046 -330.55047 0 6800 -330.55048 -330.55048 -0.10204358 -0.056410864 -0.29283315 0.043113281 -330.55048 0 6900 -330.55048 -330.55048 -0.088917185 0.15456813 -0.24030566 -0.18101402 -330.55048 0 7000 -330.55048 -330.55048 -0.016948279 -0.025662602 -0.027065231 0.0018829962 -330.55048 0 7064 -330.55048 -330.55048 -0.00091624964 -0.0011473233 0.00041539577 -0.0020168214 -330.55048 0 Loop time of 0.566594 on 1 procs for 334 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 = -330.550470219 -330.550476409 -330.550476409 Force two-norm initial, final = 0.0679131 4.80918e-06 Force max component initial, final = 0.0470331 2.49722e-06 Final line search alpha, max atom move = 1 2.49722e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44694 | 0.44694 | 0.44694 | 0.0 | 78.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 3.68 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.07 Other | | 0.09829 | | | 17.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 7064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7064 -330.54741 -330.54741 5.5111217 -38.702167 36.104728 19.130804 -330.54741 0 7100 -330.54742 -330.54742 -0.67614041 0.29450587 -0.62322119 -1.6997059 -330.54742 0 7200 -330.54742 -330.54742 0.47275775 0.65420188 0.80417338 -0.040102011 -330.54742 0 7300 -330.54742 -330.54742 0.13231776 -0.0075253756 0.37151314 0.032965509 -330.54742 0 7400 -330.54742 -330.54742 0.028576052 0.066236185 0.011862494 0.0076294763 -330.54742 0 7500 -330.54742 -330.54742 0.013465483 0.015368697 0.017491741 0.00753601 -330.54742 0 7600 -330.54742 -330.54742 0.00043020421 0.0008905975 0.00089379747 -0.00049378235 -330.54742 0 7676 -330.54742 -330.54742 0.0003166555 0.00075021615 0.00026230016 -6.2549826e-05 -330.54742 0 Loop time of 0.945126 on 1 procs for 612 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 = -330.54741195 -330.547419516 -330.547419516 Force two-norm initial, final = 0.0701361 2.82344e-06 Force max component initial, final = 0.0479215 9.28984e-07 Final line search alpha, max atom move = 1 9.28984e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81279 | 0.81279 | 0.81279 | 0.0 | 86.00 Neigh | 0.002974 | 0.002974 | 0.002974 | 0.0 | 0.31 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 2.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.1075 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7676 -330.54398 -330.54398 6.0100028 -38.255243 35.454904 20.830348 -330.54398 0 7700 -330.54398 -330.54398 0.23636112 0.41184956 -0.43820308 0.73543688 -330.54398 0 7800 -330.54398 -330.54398 0.028085562 0.10258699 0.02618986 -0.044520166 -330.54398 0 7900 -330.54398 -330.54398 0.024416362 0.028955813 0.06065808 -0.016364806 -330.54398 0 8000 -330.54398 -330.54398 0.0016404533 0.0023303125 0.0018225576 0.00076848996 -330.54398 0 8100 -330.54398 -330.54398 5.1303683e-05 4.7378017e-05 5.5214065e-05 5.1318969e-05 -330.54398 0 8200 -330.54398 -330.54398 6.0326607e-08 6.121547e-08 6.1022411e-08 5.874194e-08 -330.54398 0 8294 -330.54398 -330.54398 -2.3154987e-09 -5.1108252e-09 1.3289659e-10 -1.9685675e-09 -330.54398 0 Loop time of 0.504121 on 1 procs for 618 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 = -330.543975041 -330.543983585 -330.543983585 Force two-norm initial, final = 0.0700856 9.96687e-12 Force max component initial, final = 0.0473683 6.3287e-12 Final line search alpha, max atom move = 1 6.3287e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41932 | 0.41932 | 0.41932 | 0.0 | 83.18 Neigh | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Comm | 0.013065 | 0.013065 | 0.013065 | 0.0 | 2.59 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.11 Other | | 0.07044 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 8294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8294 -330.54019 -330.54019 6.0790899 -39.033913 35.09893 22.172253 -330.54019 0 8300 -330.54019 -330.54019 -5.7348083 -5.7086601 -0.73436733 -10.761397 -330.54019 0 8400 -330.5402 -330.5402 0.34644791 0.97731243 -0.020651284 0.082682593 -330.5402 0 8500 -330.5402 -330.5402 0.14832536 -0.052929203 0.27917638 0.2187289 -330.5402 0 8600 -330.5402 -330.5402 0.25023805 0.44261073 -0.19048738 0.49859079 -330.5402 0 8700 -330.5402 -330.5402 0.019732185 0.038132672 0.0050078115 0.016056071 -330.5402 0 8800 -330.5402 -330.5402 0.01069305 0.011997874 -0.0055978949 0.02567917 -330.5402 0 8892 -330.5402 -330.5402 0.0020097399 0.0030426009 0.0019342517 0.0010523671 -330.5402 0 Loop time of 0.69004 on 1 procs for 598 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 = -330.540186809 -330.54019606 -330.54019606 Force two-norm initial, final = 0.0711632 5.92717e-06 Force max component initial, final = 0.0483328 3.76766e-06 Final line search alpha, max atom move = 1 3.76766e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59981 | 0.59981 | 0.59981 | 0.0 | 86.92 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 1.96 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.07526 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 8892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8892 -330.53607 -330.53607 7.8615118 -38.341955 35.460275 26.466215 -330.53607 0 8900 -330.53608 -330.53608 3.3816452 2.5108667 5.5187315 2.1153373 -330.53608 0 9000 -330.53608 -330.53608 0.94296498 1.7330901 1.2018909 -0.10608598 -330.53608 0 9100 -330.53608 -330.53608 0.090442048 0.10790365 0.1467012 0.016721292 -330.53608 0 9200 -330.53608 -330.53608 0.023720543 0.063816381 -0.044175079 0.051520328 -330.53608 0 9300 -330.53608 -330.53608 6.0040773e-05 0.00011234563 0.00011572395 -4.7947253e-05 -330.53608 0 9400 -330.53608 -330.53608 2.1796076e-07 5.8473181e-07 7.0360291e-07 -6.3445243e-07 -330.53608 0 9487 -330.53608 -330.53608 1.4222624e-09 -6.1771116e-09 -1.2363086e-08 2.2806984e-08 -330.53608 0 Loop time of 0.456673 on 1 procs for 595 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 = -330.536068709 -330.536080895 -330.536080895 Force two-norm initial, final = 0.0733253 6.70955e-11 Force max component initial, final = 0.0474762 2.82399e-11 Final line search alpha, max atom move = 1 2.82399e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39522 | 0.39522 | 0.39522 | 0.0 | 86.54 Neigh | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.54 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 2.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.14 Other | | 0.04472 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -330.53165 -330.53165 7.2156146 -38.714166 34.437285 25.923724 -330.53165 0 9500 -330.53166 -330.53166 0.0029908845 3.9105644 -0.95672651 -2.9448652 -330.53166 0 9600 -330.53166 -330.53166 -0.20360146 0.10637893 -0.61368086 -0.10350243 -330.53166 0 9700 -330.53166 -330.53166 -0.11235136 -0.25981647 -0.12557738 0.048339781 -330.53166 0 9800 -330.53166 -330.53166 -0.12914215 0.0024696229 -0.22562173 -0.16427433 -330.53166 0 9900 -330.53166 -330.53166 -0.025682959 0.015722569 -0.091462888 -0.0013085591 -330.53166 0 9979 -330.53166 -330.53166 0.0014278918 0.0010829855 0.0019008495 0.0012998404 -330.53166 0 Loop time of 0.472892 on 1 procs for 492 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.531651777 -330.531663449 -330.531663449 Force two-norm initial, final = 0.0725405 3.41039e-06 Force max component initial, final = 0.0479374 2.35363e-06 Final line search alpha, max atom move = 1 2.35363e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40103 | 0.40103 | 0.40103 | 0.0 | 84.80 Neigh | 0.0026197 | 0.0026197 | 0.0026197 | 0.0 | 0.55 Comm | 0.033304 | 0.033304 | 0.033304 | 0.0 | 7.04 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.03536 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9979 -330.52696 -330.52696 7.8098324 -38.254279 33.864203 27.819573 -330.52696 0 10000 -330.52697 -330.52697 7.2815926 4.5220915 9.6995845 7.6231017 -330.52697 0 10100 -330.52697 -330.52697 -0.23013972 -0.062143318 -0.631723 0.0034471555 -330.52697 0 10200 -330.52697 -330.52697 -0.005141813 0.023108888 -0.018974589 -0.019559738 -330.52697 0 10300 -330.52697 -330.52697 -0.0029988462 0.00091260616 -0.016626238 0.0067170928 -330.52697 0 10400 -330.52697 -330.52697 -0.00024235037 -0.00024674929 -0.00024285709 -0.00023744472 -330.52697 0 10500 -330.52697 -330.52697 -2.0273809e-08 1.7780574e-07 4.1608341e-08 -2.8023551e-07 -330.52697 0 10538 -330.52697 -330.52697 1.3910437e-08 1.3896566e-08 1.4004928e-08 1.3829816e-08 -330.52697 0 Loop time of 0.411282 on 1 procs for 559 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 = -330.526958298 -330.526971304 -330.526971304 Force two-norm initial, final = 0.0729467 3.26564e-11 Force max component initial, final = 0.0473683 1.7341e-11 Final line search alpha, max atom move = 1 1.7341e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35331 | 0.35331 | 0.35331 | 0.0 | 85.91 Neigh | 0.0043879 | 0.0043879 | 0.0043879 | 0.0 | 1.07 Comm | 0.012188 | 0.012188 | 0.012188 | 0.0 | 2.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.04078 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10538 -330.52202 -330.52202 8.4402327 -38.213979 33.827557 29.70712 -330.52202 0 10600 -330.52203 -330.52203 -0.14720945 1.9015037 -0.27506686 -2.0680652 -330.52203 0 10700 -330.52203 -330.52203 -0.11735307 -0.26456565 -0.18610294 0.09860939 -330.52203 0 10800 -330.52203 -330.52203 -0.061286148 -0.16600197 -0.076408964 0.058552496 -330.52203 0 10900 -330.52203 -330.52203 0.002776363 0.0012046115 0.0051951523 0.0019293253 -330.52203 0 10993 -330.52203 -330.52203 -4.9036133e-08 -2.1605873e-09 -2.5355338e-07 1.0860557e-07 -330.52203 0 Loop time of 0.482799 on 1 procs for 455 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 = -330.522015291 -330.522029279 -330.522029279 Force two-norm initial, final = 0.0741366 1.93372e-09 Force max component initial, final = 0.0473187 3.74795e-10 Final line search alpha, max atom move = 1 3.74795e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41398 | 0.41398 | 0.41398 | 0.0 | 85.75 Neigh | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 0.78 Comm | 0.0095453 | 0.0095453 | 0.0095453 | 0.0 | 1.98 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.09 Other | | 0.055 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 10993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10993 -330.51685 -330.51685 9.2907362 -37.518437 33.484259 31.906386 -330.51685 0 11000 -330.51686 -330.51686 -2.8645885 -3.8731987 4.6074532 -9.3280202 -330.51686 0 11100 -330.51686 -330.51686 -1.5431727 -1.3424367 -3.1073786 -0.17970282 -330.51686 0 11200 -330.51686 -330.51686 0.036536961 0.25413288 -0.15843286 0.013910865 -330.51686 0 11300 -330.51686 -330.51686 -0.023694414 0.0049152544 -0.040788473 -0.035210024 -330.51686 0 11400 -330.51686 -330.51686 0.00019548383 -0.000577165 0.00013882022 0.0010247963 -330.51686 0 11500 -330.51686 -330.51686 6.4173347e-06 2.4229535e-05 -1.2151253e-05 7.1737213e-06 -330.51686 0 11583 -330.51686 -330.51686 -4.7601866e-08 -4.4578965e-08 -5.3547755e-08 -4.4678878e-08 -330.51686 0 Loop time of 0.491344 on 1 procs for 590 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.516846212 -330.516862345 -330.516862345 Force two-norm initial, final = 0.0748936 1.21403e-10 Force max component initial, final = 0.0464577 6.63045e-11 Final line search alpha, max atom move = 1 6.63045e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4265 | 0.4265 | 0.4265 | 0.0 | 86.80 Neigh | 0.0057216 | 0.0057216 | 0.0057216 | 0.0 | 1.16 Comm | 0.013506 | 0.013506 | 0.013506 | 0.0 | 2.75 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.12 Other | | 0.04489 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11583 -330.51148 -330.51148 8.4682958 -37.603921 32.295624 30.713185 -330.51148 0 11600 -330.51149 -330.51149 -0.047769888 -1.3414612 1.5786949 -0.38054335 -330.51149 0 11700 -330.51149 -330.51149 -0.14673364 -0.55875402 -0.22137071 0.33992382 -330.51149 0 11800 -330.51149 -330.51149 -0.0085943727 -0.032045003 -0.027332322 0.033594207 -330.51149 0 11900 -330.51149 -330.51149 -0.0057135897 0.016307875 -0.004228949 -0.029219695 -330.51149 0 12000 -330.51149 -330.51149 -8.3258256e-06 -6.6308187e-06 -1.8360852e-05 1.4193657e-08 -330.51149 0 12100 -330.51149 -330.51149 -2.9347654e-08 1.2678124e-07 2.0388424e-07 -4.1870844e-07 -330.51149 0 12200 -330.51149 -330.51149 -3.5215185e-09 8.4098445e-09 -4.7045993e-09 -1.4269801e-08 -330.51149 0 12217 -330.51149 -330.51149 4.8377055e-09 -4.2450079e-09 5.8136252e-09 1.2944499e-08 -330.51149 0 Loop time of 0.841763 on 1 procs for 634 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 = -330.511478821 -330.511493826 -330.511493826 Force two-norm initial, final = 0.0733107 2.19349e-11 Force max component initial, final = 0.0465639 1.60285e-11 Final line search alpha, max atom move = 1 1.60285e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73519 | 0.73519 | 0.73519 | 0.0 | 87.34 Neigh | 0.0041928 | 0.0041928 | 0.0041928 | 0.0 | 0.50 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 1.71 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.08 Other | | 0.08721 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12217 -330.50594 -330.50594 9.3558419 -36.569049 31.914541 32.722033 -330.50594 0 12300 -330.50595 -330.50595 0.13907385 0.87041109 -1.7155526 1.262363 -330.50595 0 12400 -330.50595 -330.50595 0.047267342 0.094868561 0.088546183 -0.041612718 -330.50595 0 12500 -330.50595 -330.50595 0.011684328 0.025457392 0.022856874 -0.013261282 -330.50595 0 12600 -330.50595 -330.50595 -0.0023663483 -0.0026096441 -0.0021023822 -0.0023870185 -330.50595 0 12700 -330.50595 -330.50595 -9.030463e-05 -0.00049415962 0.00038059023 -0.00015734451 -330.50595 0 12800 -330.50595 -330.50595 -1.6635947e-06 -5.5922202e-07 -1.4117589e-06 -3.0198031e-06 -330.50595 0 12900 -330.50595 -330.50595 -2.7208246e-06 -2.3115713e-06 -5.2052648e-06 -6.4563761e-07 -330.50595 0 13000 -330.50595 -330.50595 -2.5329403e-09 2.2787885e-08 3.6379861e-09 -3.4024692e-08 -330.50595 0 13017 -330.50595 -330.50595 1.1583315e-08 3.0041758e-08 2.1351288e-08 -1.6643101e-08 -330.50595 0 Loop time of 0.819979 on 1 procs for 800 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 = -330.505935432 -330.505951799 -330.505951799 Force two-norm initial, final = 0.0737126 5.07764e-11 Force max component initial, final = 0.0452828 3.72024e-11 Final line search alpha, max atom move = 1 3.72024e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70185 | 0.70185 | 0.70185 | 0.0 | 85.59 Neigh | 0.0041752 | 0.0041752 | 0.0041752 | 0.0 | 0.51 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 4.03 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.10 Other | | 0.07994 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13017 -330.50024 -330.50024 9.3427309 -36.340796 31.248365 33.120623 -330.50024 0 13100 -330.50026 -330.50026 0.29614078 0.28628297 0.44999449 0.15214487 -330.50026 0 13200 -330.50026 -330.50026 0.084460571 0.096968615 0.04306757 0.11334553 -330.50026 0 13300 -330.50026 -330.50026 0.097920612 0.14235938 0.089331081 0.062071374 -330.50026 0 13400 -330.50026 -330.50026 -0.02295451 -0.030836364 -0.033691652 -0.0043355151 -330.50026 0 13500 -330.50026 -330.50026 -0.0010250682 0.00079754838 -0.0051789753 0.0013062222 -330.50026 0 13600 -330.50026 -330.50026 -0.0066615479 -0.0055140283 -0.0063707989 -0.0080998165 -330.50026 0 13676 -330.50026 -330.50026 -0.00033743111 0.0015624728 -0.0026381484 6.3382331e-05 -330.50026 0 Loop time of 0.928387 on 1 procs for 659 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 = -330.500240461 -330.500257013 -330.500257013 Force two-norm initial, final = 0.0733996 4.7995e-06 Force max component initial, final = 0.0450005 3.26672e-06 Final line search alpha, max atom move = 1 3.26672e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8458 | 0.8458 | 0.8458 | 0.0 | 91.10 Neigh | 0.0039015 | 0.0039015 | 0.0039015 | 0.0 | 0.42 Comm | 0.017398 | 0.017398 | 0.017398 | 0.0 | 1.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.09 Other | | 0.0603 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 13676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13676 -330.49442 -330.49442 9.8165708 -35.347018 30.702612 34.094119 -330.49442 0 13700 -330.49443 -330.49443 2.1332594 0.14124284 -2.3041906 8.562726 -330.49443 0 13800 -330.49444 -330.49444 -0.45209137 -0.2143946 0.1219585 -1.263838 -330.49444 0 13900 -330.49444 -330.49444 -0.59115092 -0.24776191 -0.59426894 -0.93142189 -330.49444 0 14000 -330.49444 -330.49444 0.058371127 0.092459685 0.11991761 -0.03726391 -330.49444 0 14100 -330.49444 -330.49444 -0.0013550964 0.010494431 0.0031943688 -0.017754089 -330.49444 0 14200 -330.49444 -330.49444 -0.00066989679 0.0065877059 -0.0033035324 -0.0052938638 -330.49444 0 14300 -330.49444 -330.49444 -3.2534962e-05 -0.00036089547 0.00026937858 -6.0879929e-06 -330.49444 0 14400 -330.49444 -330.49444 -0.00016549015 -0.00015363143 -0.00015678661 -0.0001860524 -330.49444 0 14500 -330.49444 -330.49444 2.6129817e-08 -5.3241039e-08 -4.4121446e-09 1.3604264e-07 -330.49444 0 14537 -330.49444 -330.49444 9.1562569e-09 -4.5555648e-08 3.0468242e-08 4.2556177e-08 -330.49444 0 Loop time of 1.21781 on 1 procs for 861 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 = -330.494418435 -330.494435643 -330.494435643 Force two-norm initial, final = 0.0730582 8.72231e-11 Force max component initial, final = 0.0437702 5.64148e-11 Final line search alpha, max atom move = 1 5.64148e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 88.38 Neigh | 0.0070195 | 0.0070195 | 0.0070195 | 0.0 | 0.58 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 2.89 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.09821 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14537 -330.48849 -330.48849 10.07264 -34.676667 30.156695 34.737892 -330.48849 0 14600 -330.48851 -330.48851 -1.1961032 1.3618111 -2.2893809 -2.6607397 -330.48851 0 14700 -330.48851 -330.48851 0.0042366408 0.18353017 -0.067210958 -0.10360929 -330.48851 0 14800 -330.48851 -330.48851 0.09859588 0.10607029 0.084414622 0.10530272 -330.48851 0 14900 -330.48851 -330.48851 -0.025099427 0.0041162612 -0.019358923 -0.060055619 -330.48851 0 15000 -330.48851 -330.48851 -0.039590667 -0.015822195 -0.03823026 -0.064719546 -330.48851 0 15070 -330.48851 -330.48851 -0.015805907 -0.013285207 -0.0262432 -0.0078893145 -330.48851 0 Loop time of 0.761237 on 1 procs for 533 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 = -330.48849049 -330.48850802 -330.48850802 Force two-norm initial, final = 0.0727297 4.44982e-05 Force max component initial, final = 0.0430162 3.24966e-05 Final line search alpha, max atom move = 1 3.24966e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63618 | 0.63618 | 0.63618 | 0.0 | 83.57 Neigh | 0.0045896 | 0.0045896 | 0.0045896 | 0.0 | 0.60 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 3.60 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.0925 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15070 -330.48248 -330.48248 10.478281 -33.815618 29.613709 35.636751 -330.48248 0 15100 -330.4825 -330.4825 3.4566076 -0.69622157 3.8650399 7.2010045 -330.4825 0 15200 -330.4825 -330.4825 -0.03760353 -0.1064591 -0.1752151 0.16886362 -330.4825 0 15300 -330.4825 -330.4825 0.013537471 -0.067743967 0.016741935 0.091614447 -330.4825 0 15319 -330.4825 -330.4825 0.00047224461 0.0039162517 0.0037711371 -0.006270655 -330.4825 0 Loop time of 0.352625 on 1 procs for 249 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 = -330.482480563 -330.4824986 -330.4824986 Force two-norm initial, final = 0.072503 1.82445e-05 Force max component initial, final = 0.0441296 7.7649e-06 Final line search alpha, max atom move = 1 7.7649e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31439 | 0.31439 | 0.31439 | 0.0 | 89.16 Neigh | 0.0036387 | 0.0036387 | 0.0036387 | 0.0 | 1.03 Comm | 0.0052845 | 0.0052845 | 0.0052845 | 0.0 | 1.50 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.07 Other | | 0.029 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15319 -330.47641 -330.47641 11.17057 -32.775036 29.278279 37.008466 -330.47641 0 15400 -330.47643 -330.47643 0.42848422 1.0333746 -0.54002075 0.79209883 -330.47643 0 15500 -330.47643 -330.47643 0.45829267 0.21304102 0.33855752 0.82327947 -330.47643 0 15600 -330.47643 -330.47643 0.029609509 -0.059819794 0.10690653 0.041741796 -330.47643 0 15700 -330.47643 -330.47643 -0.15463134 -0.1888118 -0.14111505 -0.13396718 -330.47643 0 15800 -330.47643 -330.47643 -0.0011575027 0.010130554 -0.0085232656 -0.0050797971 -330.47643 0 15900 -330.47643 -330.47643 -0.00061879555 -0.00073051057 0.00013194859 -0.0012578247 -330.47643 0 15928 -330.47643 -330.47643 -0.0020886888 -0.0028991497 -0.0032904616 -7.6455075e-05 -330.47643 0 Loop time of 0.883184 on 1 procs for 609 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 = -330.476408526 -330.476427366 -330.476427366 Force two-norm initial, final = 0.072732 5.54748e-06 Force max component initial, final = 0.0458286 4.0746e-06 Final line search alpha, max atom move = 1 4.0746e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7811 | 0.7811 | 0.7811 | 0.0 | 88.44 Neigh | 0.0034602 | 0.0034602 | 0.0034602 | 0.0 | 0.39 Comm | 0.028365 | 0.028365 | 0.028365 | 0.0 | 3.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.07 Other | | 0.06957 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15928 -330.4703 -330.4703 11.301742 -31.895746 28.583622 37.217349 -330.4703 0 16000 -330.47032 -330.47032 -0.44324649 -0.46436674 -0.90299866 0.037625912 -330.47032 0 16100 -330.47032 -330.47032 -0.33768512 -0.079507596 -0.89905808 -0.034489698 -330.47032 0 16200 -330.47032 -330.47032 -0.46530988 -0.92855447 -0.49459836 0.027223176 -330.47032 0 16300 -330.47032 -330.47032 -0.18971795 -0.5848651 0.10201146 -0.086300216 -330.47032 0 16400 -330.47032 -330.47032 -0.0090628162 -0.013073677 -0.0067621876 -0.0073525839 -330.47032 0 16500 -330.47032 -330.47032 -0.0029966928 -0.0037017619 -0.0021741969 -0.0031141195 -330.47032 0 16600 -330.47032 -330.47032 -6.2157105e-05 -5.0235154e-06 -0.00014282792 -3.8619881e-05 -330.47032 0 16700 -330.47032 -330.47032 1.0361387e-06 8.726605e-07 1.2456872e-06 9.9006839e-07 -330.47032 0 16741 -330.47032 -330.47032 -4.4146256e-08 -6.9031752e-08 -2.9464108e-08 -3.3942909e-08 -330.47032 0 Loop time of 0.744068 on 1 procs for 813 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 = -330.470297595 -330.470316745 -330.470316745 Force two-norm initial, final = 0.0718818 1.04415e-10 Force max component initial, final = 0.0460876 8.54891e-11 Final line search alpha, max atom move = 1 8.54891e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65154 | 0.65154 | 0.65154 | 0.0 | 87.57 Neigh | 0.01872 | 0.01872 | 0.01872 | 0.0 | 2.52 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 2.26 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.05612 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 16741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16741 -330.46417 -330.46417 11.452119 -30.519095 27.68018 37.195273 -330.46417 0 16800 -330.46419 -330.46419 -1.4713932 -0.58057508 -1.393107 -2.4404974 -330.46419 0 16900 -330.46419 -330.46419 0.1576413 0.09709706 0.50026038 -0.12443356 -330.46419 0 17000 -330.46419 -330.46419 -0.36848078 -0.72160799 -0.35392139 -0.029912955 -330.46419 0 17100 -330.46419 -330.46419 0.003897202 0.15816222 0.1296212 -0.27609182 -330.46419 0 17200 -330.46419 -330.46419 -0.0024212099 0.0034295116 -0.00049560812 -0.010197533 -330.46419 0 17300 -330.46419 -330.46419 -2.1847103e-05 0.0024315198 -0.0025312044 3.4143284e-05 -330.46419 0 17400 -330.46419 -330.46419 -4.4502729e-06 -0.00014017659 2.5994304e-05 0.00010083146 -330.46419 0 17500 -330.46419 -330.46419 -1.9613257e-06 -1.5312079e-05 1.0727067e-05 -1.298964e-06 -330.46419 0 17549 -330.46419 -330.46419 -6.5223305e-09 -6.1270717e-09 -8.498489e-09 -4.9414309e-09 -330.46419 0 Loop time of 0.740552 on 1 procs for 808 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 = -330.464167863 -330.464186924 -330.464186924 Force two-norm initial, final = 0.0703737 1.99734e-11 Force max component initial, final = 0.0460607 1.0524e-11 Final line search alpha, max atom move = 1 1.0524e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64208 | 0.64208 | 0.64208 | 0.0 | 86.70 Neigh | 0.0029504 | 0.0029504 | 0.0029504 | 0.0 | 0.40 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 3.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.06608 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17549 -330.45804 -330.45804 11.296212 -29.500455 26.809345 36.579748 -330.45804 0 17600 -330.45806 -330.45806 -2.0750676 -4.2712687 -1.9488899 -0.0050441674 -330.45806 0 17700 -330.45806 -330.45806 -0.69931935 -1.3069969 0.38355474 -1.1745159 -330.45806 0 17800 -330.45806 -330.45806 0.18908047 0.20891856 0.034226703 0.32409616 -330.45806 0 17900 -330.45806 -330.45806 0.0085077381 -0.0048247142 0.0019984627 0.028349466 -330.45806 0 18000 -330.45806 -330.45806 -0.0019919681 0.0064730849 -0.016165944 0.0037169546 -330.45806 0 18100 -330.45806 -330.45806 -3.8389345e-05 6.0646345e-05 1.689385e-05 -0.00019270823 -330.45806 0 18200 -330.45806 -330.45806 -0.00058719359 -0.00056739716 -0.00046767964 -0.00072650397 -330.45806 0 18300 -330.45806 -330.45806 -6.648681e-07 -3.4027058e-06 -4.4902802e-06 5.8983817e-06 -330.45806 0 18341 -330.45806 -330.45806 -9.3914434e-09 7.7395302e-09 1.5922179e-08 -5.1836039e-08 -330.45806 0 Loop time of 0.794345 on 1 procs for 792 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 = -330.458040269 -330.458058493 -330.458058493 Force two-norm initial, final = 0.0686351 6.99729e-11 Force max component initial, final = 0.0452989 6.41904e-11 Final line search alpha, max atom move = 1 6.41904e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70888 | 0.70888 | 0.70888 | 0.0 | 89.24 Neigh | 0.0030763 | 0.0030763 | 0.0030763 | 0.0 | 0.39 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 3.55 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.09 Other | | 0.05331 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18341 -330.45193 -330.45193 12.094804 -27.814579 26.335037 37.763954 -330.45193 0 18400 -330.45195 -330.45195 -1.8701285 0.57914972 -4.8579797 -1.3315554 -330.45195 0 18500 -330.45195 -330.45195 0.52665514 0.91577855 0.47263348 0.19155339 -330.45195 0 18580 -330.45195 -330.45195 0.0022173071 0.0082453885 -0.0066918383 0.0050983712 -330.45195 0 Loop time of 0.197279 on 1 procs for 239 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 = -330.451933564 -330.451952328 -330.451952328 Force two-norm initial, final = 0.0683553 3.66877e-05 Force max component initial, final = 0.0467658 1.02113e-05 Final line search alpha, max atom move = 1 1.02113e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17014 | 0.17014 | 0.17014 | 0.0 | 86.24 Neigh | 0.0038421 | 0.0038421 | 0.0038421 | 0.0 | 1.95 Comm | 0.0054467 | 0.0054467 | 0.0054467 | 0.0 | 2.76 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.11 Other | | 0.01759 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 18580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18580 -330.44587 -330.44587 12.083639 -26.586959 25.546294 37.29158 -330.44587 0 18600 -330.44588 -330.44588 -3.6260836 -2.9064356 -8.7048368 0.73302169 -330.44588 0 18700 -330.44589 -330.44589 0.10577592 -0.048677917 0.26633447 0.099671204 -330.44589 0 18800 -330.44589 -330.44589 -0.153541 -0.10156561 -0.25127223 -0.10778516 -330.44589 0 18900 -330.44589 -330.44589 -0.0096713661 0.033479599 -0.030769304 -0.031724393 -330.44589 0 19000 -330.44589 -330.44589 -0.0021990682 -0.0032747519 -0.0022727139 -0.0010497387 -330.44589 0 19100 -330.44589 -330.44589 2.5373501e-06 3.0678661e-06 4.6307156e-06 -8.653143e-08 -330.44589 0 19200 -330.44589 -330.44589 -5.6426301e-10 6.029342e-09 -2.8879546e-08 2.1157415e-08 -330.44589 0 19300 -330.44589 -330.44589 -5.7341498e-09 -6.9838945e-09 -1.4632973e-09 -8.7552577e-09 -330.44589 0 19309 -330.44589 -330.44589 1.3446356e-09 -2.1131319e-09 2.1844569e-09 3.9625817e-09 -330.44589 0 Loop time of 0.543963 on 1 procs for 729 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 = -330.445868147 -330.445886822 -330.445886822 Force two-norm initial, final = 0.0666975 7.21894e-12 Force max component initial, final = 0.0461812 4.90711e-12 Final line search alpha, max atom move = 1 4.90711e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47357 | 0.47357 | 0.47357 | 0.0 | 87.06 Neigh | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.36 Comm | 0.015497 | 0.015497 | 0.015497 | 0.0 | 2.85 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.13 Other | | 0.05206 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 19309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19309 -330.43986 -330.43986 11.892507 -24.712985 24.260068 36.130438 -330.43986 0 19400 -330.43988 -330.43988 -0.2934906 -0.30677679 -0.47361141 -0.1000836 -330.43988 0 19500 -330.43988 -330.43988 -0.023280508 -0.10558521 0.081033167 -0.045289477 -330.43988 0 19534 -330.43988 -330.43988 -0.0049943363 -0.025109225 0.0014066098 0.0087196063 -330.43988 0 Loop time of 0.166613 on 1 procs for 225 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439864674 -330.439882449 -330.439882449 Force two-norm initial, final = 0.0637164 4.79909e-05 Force max component initial, final = 0.0447438 3.10965e-05 Final line search alpha, max atom move = 1 3.10965e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14323 | 0.14323 | 0.14323 | 0.0 | 85.97 Neigh | 0.0026271 | 0.0026271 | 0.0026271 | 0.0 | 1.58 Comm | 0.0048785 | 0.0048785 | 0.0048785 | 0.0 | 2.93 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.12 Other | | 0.01565 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 19534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19534 -330.43394 -330.43394 11.587998 -23.131777 23.199279 34.696491 -330.43394 0 19600 -330.43396 -330.43396 0.29100437 0.80165974 0.15409249 -0.082739116 -330.43396 0 19700 -330.43396 -330.43396 -0.065582423 -0.063264895 -0.050860652 -0.082621721 -330.43396 0 19800 -330.43396 -330.43396 -0.00040129363 0.0044360038 0.0053208053 -0.01096069 -330.43396 0 19900 -330.43396 -330.43396 -0.0015525017 -0.0019117935 -0.0011564585 -0.0015892531 -330.43396 0 20000 -330.43396 -330.43396 -1.6577547e-05 -2.818065e-05 2.0292596e-05 -4.1844586e-05 -330.43396 0 20017 -330.43396 -330.43396 1.4817224e-06 0.00032304888 -0.00038229153 6.3687816e-05 -330.43396 0 Loop time of 0.359235 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.433940679 -330.433957117 -330.433957117 Force two-norm initial, final = 0.0607993 6.26305e-07 Force max component initial, final = 0.0429684 4.73431e-07 Final line search alpha, max atom move = 1 4.73431e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31102 | 0.31102 | 0.31102 | 0.0 | 86.58 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.84 Comm | 0.010373 | 0.010373 | 0.010373 | 0.0 | 2.89 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.13 Other | | 0.03429 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 20017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20017 -330.42812 -330.42812 11.883122 -21.092237 22.402146 34.339458 -330.42812 0 20100 -330.42813 -330.42813 0.85849992 0.95072287 1.4173383 0.2074386 -330.42813 0 20200 -330.42813 -330.42813 -0.20550063 -0.52383021 -0.20494779 0.11227612 -330.42813 0 20300 -330.42813 -330.42813 0.091149706 0.080822023 0.12753707 0.065090027 -330.42813 0 20400 -330.42813 -330.42813 -0.00026708211 -0.00030131468 -0.00033178569 -0.00016814596 -330.42813 0 20500 -330.42813 -330.42813 1.5354024e-06 -6.5338897e-07 5.980919e-06 -7.2132299e-07 -330.42813 0 20598 -330.42813 -330.42813 6.5716674e-09 1.9079508e-09 7.6125488e-09 1.0194503e-08 -330.42813 0 Loop time of 0.751286 on 1 procs for 581 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 = -330.428115232 -330.42813109 -330.42813109 Force two-norm initial, final = 0.0588255 1.87503e-11 Force max component initial, final = 0.0425267 1.26249e-11 Final line search alpha, max atom move = 1 1.26249e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65922 | 0.65922 | 0.65922 | 0.0 | 87.75 Neigh | 0.0026565 | 0.0026565 | 0.0026565 | 0.0 | 0.35 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 1.59 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.08 Other | | 0.07677 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 20598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20598 -330.42241 -330.42241 12.03846 -18.98389 21.457791 33.64148 -330.42241 0 20600 -330.42241 -330.42241 -1.3825711 1.8965947 0.19500274 -6.2393108 -330.42241 0 20700 -330.42242 -330.42242 0.20197216 0.72170831 0.22890412 -0.34469596 -330.42242 0 20800 -330.42242 -330.42242 -0.12636469 -0.16526144 -0.08893748 -0.12489515 -330.42242 0 20900 -330.42242 -330.42242 0.010875541 0.002799777 0.053801857 -0.023975013 -330.42242 0 21000 -330.42242 -330.42242 0.013723973 0.0033945426 0.01253569 0.025241685 -330.42242 0 21071 -330.42242 -330.42242 -0.0011034079 -0.0030795809 0.00086436475 -0.0010950076 -330.42242 0 Loop time of 0.541289 on 1 procs for 473 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 = -330.422405968 -330.422421289 -330.422421289 Force two-norm initial, final = 0.0564756 4.32003e-06 Force max component initial, final = 0.0416628 3.814e-06 Final line search alpha, max atom move = 1 3.814e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48657 | 0.48657 | 0.48657 | 0.0 | 89.89 Neigh | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 0.37 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 3.55 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.08 Other | | 0.033 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 21071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21071 -330.41683 -330.41683 12.090042 -16.902029 20.513894 32.65826 -330.41683 0 21100 -330.41685 -330.41685 -0.30745476 -0.16790116 -0.55981278 -0.19465034 -330.41685 0 21200 -330.41685 -330.41685 -0.1793648 -0.54805043 0.31544467 -0.30548864 -330.41685 0 21300 -330.41685 -330.41685 -0.19390491 -0.27422932 -0.10243565 -0.20504975 -330.41685 0 21400 -330.41685 -330.41685 -0.047275701 -0.10886171 -0.055682417 0.022717027 -330.41685 0 21500 -330.41685 -330.41685 -0.03150168 -0.10643814 -0.038111054 0.050044157 -330.41685 0 21600 -330.41685 -330.41685 -0.0077615626 -0.0025602282 -0.0094956996 -0.01122876 -330.41685 0 21649 -330.41685 -330.41685 0.007466911 0.0029441028 0.0053854575 0.014071173 -330.41685 0 Loop time of 0.533859 on 1 procs for 578 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 = -330.416831679 -330.416846137 -330.416846137 Force two-norm initial, final = 0.0538984 2.20063e-05 Force max component initial, final = 0.0404456 1.74262e-05 Final line search alpha, max atom move = 1 1.74262e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47669 | 0.47669 | 0.47669 | 0.0 | 89.29 Neigh | 0.0024328 | 0.0024328 | 0.0024328 | 0.0 | 0.46 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 2.44 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.10 Other | | 0.04106 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 21649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21649 -330.41141 -330.41141 12.345869 -14.601931 19.66846 31.971079 -330.41141 0 21700 -330.41142 -330.41142 1.2794774 2.0024285 0.99432561 0.84167819 -330.41142 0 21800 -330.41142 -330.41142 0.17967741 0.083677368 0.16557345 0.28978142 -330.41142 0 21900 -330.41142 -330.41142 -0.046943729 -0.043295774 -0.061112927 -0.036422487 -330.41142 0 21917 -330.41142 -330.41142 0.00063207352 0.0008945717 -0.002187548 0.0031891969 -330.41142 0 Loop time of 0.47359 on 1 procs for 268 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 = -330.411409078 -330.411422796 -330.411422796 Force two-norm initial, final = 0.051632 7.32711e-06 Force max component initial, final = 0.039595 3.94966e-06 Final line search alpha, max atom move = 1 3.94966e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40142 | 0.40142 | 0.40142 | 0.0 | 84.76 Neigh | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.27 Comm | 0.0068543 | 0.0068543 | 0.0068543 | 0.0 | 1.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.07 Other | | 0.06363 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 21917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21917 -330.40615 -330.40615 12.431903 -12.287583 18.708068 30.875222 -330.40615 0 22000 -330.40617 -330.40617 -0.62198021 0.44971835 -1.3250094 -0.99064954 -330.40617 0 22100 -330.40617 -330.40617 -0.24554612 -0.042747532 0.053219539 -0.74711037 -330.40617 0 22200 -330.40617 -330.40617 -0.065222236 -0.15386276 -0.025195838 -0.016608112 -330.40617 0 22300 -330.40617 -330.40617 -0.07153577 -0.11505094 -0.02666078 -0.072895587 -330.40617 0 22365 -330.40617 -330.40617 0.00064060908 -0.0063320604 0.020377029 -0.012123141 -330.40617 0 Loop time of 0.788652 on 1 procs for 448 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 = -330.406154845 -330.406167656 -330.406167656 Force two-norm initial, final = 0.0489674 3.14824e-05 Force max component initial, final = 0.0382383 2.52366e-05 Final line search alpha, max atom move = 1 2.52366e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69191 | 0.69191 | 0.69191 | 0.0 | 87.73 Neigh | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.21 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 1.46 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.07 Other | | 0.08298 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 22365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22365 -330.40109 -330.40109 12.482161 -9.9864404 17.714492 29.718431 -330.40109 0 22400 -330.4011 -330.4011 0.23200177 0.2963685 0.6159279 -0.21629109 -330.4011 0 22500 -330.4011 -330.4011 -0.0058252611 -0.085660471 0.11206038 -0.043875691 -330.4011 0 22600 -330.4011 -330.4011 -0.0018054214 -0.0039355718 0.00042122838 -0.0019019208 -330.4011 0 22700 -330.4011 -330.4011 -0.00019329881 -0.00060152688 -3.2960417e-05 5.4590852e-05 -330.4011 0 22800 -330.4011 -330.4011 -2.1258918e-08 -2.8684218e-08 -1.2374155e-07 8.8649008e-08 -330.4011 0 22884 -330.4011 -330.4011 3.9786806e-09 7.1058428e-09 1.3273433e-09 3.5028556e-09 -330.4011 0 Loop time of 0.740521 on 1 procs for 519 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 = -330.40108561 -330.401097526 -330.401097526 Force two-norm initial, final = 0.0463256 1.02865e-11 Force max component initial, final = 0.0368061 8.80077e-12 Final line search alpha, max atom move = 1 8.80077e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63733 | 0.63733 | 0.63733 | 0.0 | 86.07 Neigh | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.23 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 3.89 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.07197 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 22884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22884 -330.39622 -330.39622 12.477645 -7.7603083 16.765002 28.428242 -330.39622 0 22900 -330.39623 -330.39623 -5.3203134 1.7324214 -4.8209349 -12.872427 -330.39623 0 23000 -330.39623 -330.39623 0.052413247 0.023970844 0.10911935 0.024149546 -330.39623 0 23100 -330.39623 -330.39623 0.059922951 0.023388143 0.10960837 0.04677234 -330.39623 0 23200 -330.39623 -330.39623 0.015240039 0.014016467 0.022366434 0.0093372177 -330.39623 0 23300 -330.39623 -330.39623 -0.0029938922 -0.0041047511 -0.00041225958 -0.0044646658 -330.39623 0 23400 -330.39623 -330.39623 0.00010491493 9.6713823e-05 0.00012045789 9.7573092e-05 -330.39623 0 23500 -330.39623 -330.39623 -2.5853014e-06 -4.9938779e-06 -4.1045142e-06 1.3424878e-06 -330.39623 0 23502 -330.39623 -330.39623 9.8198312e-07 8.0226269e-08 3.9086794e-06 -1.0429563e-06 -330.39623 0 Loop time of 0.528068 on 1 procs for 618 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 = -330.396216117 -330.396227089 -330.396227089 Force two-norm initial, final = 0.0436876 5.24728e-09 Force max component initial, final = 0.0352086 4.84096e-09 Final line search alpha, max atom move = 1 4.84096e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4542 | 0.4542 | 0.4542 | 0.0 | 86.01 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.39 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 3.91 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.05037 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 23502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23502 -330.39156 -330.39156 12.412945 -5.4361312 15.766249 26.908716 -330.39156 0 23600 -330.39157 -330.39157 -0.14013785 -0.25249608 -0.29044086 0.1225234 -330.39157 0 23700 -330.39157 -330.39157 -0.24421279 -0.38035486 -0.10033366 -0.25194985 -330.39157 0 23800 -330.39157 -330.39157 -0.052960808 -0.15601877 -0.047880245 0.045016589 -330.39157 0 23900 -330.39157 -330.39157 -0.069091294 -0.027260399 0.024440389 -0.20445387 -330.39157 0 24000 -330.39157 -330.39157 -0.051679393 -0.057732544 -0.050772347 -0.046533289 -330.39157 0 24100 -330.39157 -330.39157 -0.011963282 -0.020643306 0.021554854 -0.036801392 -330.39157 0 24200 -330.39157 -330.39157 -0.015988874 -0.0065939354 -0.018768885 -0.022603801 -330.39157 0 24202 -330.39157 -330.39157 -0.010606507 -0.020855079 -0.026486672 0.015522231 -330.39157 0 Loop time of 1.08075 on 1 procs for 700 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 = -330.391562142 -330.391572136 -330.391572136 Force two-norm initial, final = 0.0408797 5.7529e-05 Force max component initial, final = 0.0333271 3.28046e-05 Final line search alpha, max atom move = 1 3.28046e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92578 | 0.92578 | 0.92578 | 0.0 | 85.66 Neigh | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.12 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 3.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.07 Other | | 0.1168 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 24202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24202 -330.38714 -330.38714 12.216254 -3.4616154 14.66231 25.448069 -330.38714 0 24300 -330.38715 -330.38715 -0.26763189 0.34131623 -0.85947862 -0.28473328 -330.38715 0 24400 -330.38715 -330.38715 -0.31802395 -0.22413298 0.073890005 -0.80382889 -330.38715 0 24500 -330.38715 -330.38715 -0.025476718 -0.044891228 -0.03274182 0.001202895 -330.38715 0 24600 -330.38715 -330.38715 0.0025173185 0.01314041 -0.0040237011 -0.0015647531 -330.38715 0 24700 -330.38715 -330.38715 0.0013928685 7.4811656e-05 0.0046010503 -0.0004972564 -330.38715 0 24750 -330.38715 -330.38715 0.0047916443 0.0012031567 0.010244368 0.0029274077 -330.38715 0 Loop time of 0.53769 on 1 procs for 548 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 = -330.387136521 -330.387145544 -330.387145544 Force two-norm initial, final = 0.0382503 1.34224e-05 Force max component initial, final = 0.0315184 1.26881e-05 Final line search alpha, max atom move = 1 1.26881e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46863 | 0.46863 | 0.46863 | 0.0 | 87.16 Neigh | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.25 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 2.19 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.05531 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 24750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24750 -330.38295 -330.38295 11.96766 -1.5513708 13.626501 23.82785 -330.38295 0 24800 -330.38296 -330.38296 0.85343017 1.184268 0.24040896 1.1356135 -330.38296 0 24900 -330.38296 -330.38296 0.15172015 -0.014774538 0.13304723 0.33688775 -330.38296 0 25000 -330.38296 -330.38296 0.13227098 -0.036947116 0.22521482 0.20854525 -330.38296 0 25100 -330.38296 -330.38296 0.049772983 0.045277028 0.0084908367 0.095551085 -330.38296 0 25200 -330.38296 -330.38296 -0.0015469371 -0.0048528688 -0.0047099398 0.0049219973 -330.38296 0 25300 -330.38296 -330.38296 -0.00014043018 2.8773578e-05 -0.00040071113 -4.9352993e-05 -330.38296 0 25400 -330.38296 -330.38296 -9.2273994e-06 -3.4192572e-06 -4.6636658e-06 -1.9599275e-05 -330.38296 0 25500 -330.38296 -330.38296 -5.3121805e-08 7.5861932e-07 6.8361229e-07 -1.601597e-06 -330.38296 0 25532 -330.38296 -330.38296 -6.2941981e-09 -4.099244e-09 -1.6081286e-08 1.2979362e-09 -330.38296 0 Loop time of 0.825159 on 1 procs for 782 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 = -330.382952943 -330.382960986 -330.382960986 Force two-norm initial, final = 0.0356177 3.05875e-11 Force max component initial, final = 0.0295121 1.99177e-11 Final line search alpha, max atom move = 1 1.99177e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73008 | 0.73008 | 0.73008 | 0.0 | 88.48 Neigh | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.16 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 2.02 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.07609 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 25532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25532 -330.37902 -330.37902 11.546029 0.16828176 12.477612 21.992194 -330.37902 0 25600 -330.37903 -330.37903 -0.42811326 -0.79169998 0.1256729 -0.61831271 -330.37903 0 25700 -330.37903 -330.37903 -0.10219046 -0.06814296 -0.056326757 -0.18210166 -330.37903 0 25800 -330.37903 -330.37903 0.00022119922 0.048778499 0.07144695 -0.11956185 -330.37903 0 25875 -330.37903 -330.37903 -0.01713736 -0.012239829 -0.026980609 -0.01219164 -330.37903 0 Loop time of 0.483252 on 1 procs for 343 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 = -330.379022697 -330.379029738 -330.379029738 Force two-norm initial, final = 0.0328179 4.37124e-05 Force max component initial, final = 0.0272388 3.34177e-05 Final line search alpha, max atom move = 1 3.34177e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40522 | 0.40522 | 0.40522 | 0.0 | 83.85 Neigh | 0.0026455 | 0.0026455 | 0.0026455 | 0.0 | 0.55 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 5.71 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.06 Other | | 0.04744 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 25875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25875 -330.37536 -330.37536 10.913884 1.518156 11.256978 19.966518 -330.37536 0 25900 -330.37536 -330.37536 0.25627056 0.69198209 -0.30593039 0.38275997 -330.37536 0 25991 -330.37536 -330.37536 0.012413388 0.0062911146 0.004135413 0.026813637 -330.37536 0 Loop time of 0.188613 on 1 procs for 116 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375356624 -330.375362625 -330.375362625 Force two-norm initial, final = 0.0298765 6.68361e-05 Force max component initial, final = 0.0247302 3.32109e-05 Final line search alpha, max atom move = 1 3.32109e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16983 | 0.16983 | 0.16983 | 0.0 | 90.04 Neigh | 0.0028479 | 0.0028479 | 0.0028479 | 0.0 | 1.51 Comm | 0.0027471 | 0.0027471 | 0.0027471 | 0.0 | 1.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.06 Other | | 0.01305 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 25991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25991 -330.37196 -330.37196 10.156267 2.5253272 10.10252 17.840954 -330.37196 0 26000 -330.37197 -330.37197 0.4105878 0.54594626 -0.81382689 1.499644 -330.37197 0 26100 -330.37197 -330.37197 0.25101511 0.25402084 0.60891653 -0.10989203 -330.37197 0 26200 -330.37197 -330.37197 0.11523889 -0.037716874 0.19290571 0.19052784 -330.37197 0 26300 -330.37197 -330.37197 0.077254915 0.14105617 0.14150692 -0.050798345 -330.37197 0 26400 -330.37197 -330.37197 -0.0088206273 -0.0093794216 -0.0097443009 -0.0073381593 -330.37197 0 26500 -330.37197 -330.37197 -0.00022403696 -0.00095430112 -6.7643536e-05 0.00034983378 -330.37197 0 26600 -330.37197 -330.37197 -0.0021449936 -0.0036387425 -0.0024698284 -0.00032640988 -330.37197 0 26700 -330.37197 -330.37197 -3.0815897e-05 -3.4068235e-05 -2.7503237e-05 -3.0876217e-05 -330.37197 0 26800 -330.37197 -330.37197 1.3642146e-07 1.9030145e-07 3.14276e-08 1.8753533e-07 -330.37197 0 26811 -330.37197 -330.37197 -1.4694868e-07 -1.120052e-07 -2.0273394e-07 -1.261069e-07 -330.37197 0 Loop time of 0.875958 on 1 procs for 820 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 = -330.371963977 -330.371969054 -330.371969054 Force two-norm initial, final = 0.026917 3.28519e-10 Force max component initial, final = 0.0220977 2.51108e-10 Final line search alpha, max atom move = 1 2.51108e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77441 | 0.77441 | 0.77441 | 0.0 | 88.41 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.15 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 2.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.08031 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26811 -330.36885 -330.36885 9.4078289 3.4683066 8.9523948 15.802785 -330.36885 0 26900 -330.36886 -330.36886 0.2020097 0.54703699 -0.14738184 0.20637395 -330.36886 0 27000 -330.36886 -330.36886 0.12294427 -0.10547859 0.27416029 0.20015112 -330.36886 0 27100 -330.36886 -330.36886 0.090204464 0.19046445 0.097630382 -0.017481443 -330.36886 0 27200 -330.36886 -330.36886 -0.021537665 -0.0067028194 -0.16033357 0.1024234 -330.36886 0 27300 -330.36886 -330.36886 -0.012625043 -0.004892011 -0.017470799 -0.01551232 -330.36886 0 27380 -330.36886 -330.36886 -0.00027228326 -0.0004248436 -0.00017557215 -0.00021643403 -330.36886 0 Loop time of 0.550641 on 1 procs for 569 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 = -330.368852891 -330.368857052 -330.368857052 Force two-norm initial, final = 0.0241464 8.40065e-07 Force max component initial, final = 0.0195735 5.26219e-07 Final line search alpha, max atom move = 1 5.26219e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47812 | 0.47812 | 0.47812 | 0.0 | 86.83 Neigh | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.19 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 3.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.04882 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27380 -330.36603 -330.36603 8.381131 3.8529273 7.7492241 13.541242 -330.36603 0 27400 -330.36603 -330.36603 -0.14975909 -0.40196967 -0.059422067 0.012114456 -330.36603 0 27500 -330.36603 -330.36603 -0.30741041 -0.71522903 -0.11290268 -0.09409954 -330.36603 0 27600 -330.36603 -330.36603 -0.22952917 -0.41007505 -0.057005279 -0.22150717 -330.36603 0 27700 -330.36603 -330.36603 -0.13929449 0.02825144 -0.2700893 -0.17604561 -330.36603 0 27781 -330.36603 -330.36603 -0.010468434 0.01060524 -0.060848722 0.01883818 -330.36603 0 Loop time of 0.421202 on 1 procs for 401 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 = -330.366030115 -330.366033398 -330.366033398 Force two-norm initial, final = 0.021046 8.03997e-05 Force max component initial, final = 0.0167725 7.53692e-05 Final line search alpha, max atom move = 1 7.53692e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34839 | 0.34839 | 0.34839 | 0.0 | 82.71 Neigh | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.41 Comm | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 2.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.061 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27781 -330.3635 -330.3635 7.1521699 3.9316938 6.3967127 11.128103 -330.3635 0 27800 -330.3635 -330.3635 -1.5529039 0.61074723 -2.1157916 -3.1536673 -330.3635 0 27900 -330.3635 -330.3635 0.068825051 0.078612986 0.22853997 -0.10067781 -330.3635 0 28000 -330.3635 -330.3635 0.047631156 -0.011099731 -0.069623009 0.22361621 -330.3635 0 28100 -330.3635 -330.3635 0.031534656 -0.0092688973 0.067385844 0.036487023 -330.3635 0 28200 -330.3635 -330.3635 -0.0064208094 -0.0059647256 -0.0091443412 -0.0041533614 -330.3635 0 28271 -330.3635 -330.3635 0.003376795 0.00035326304 0.0029073874 0.0068697345 -330.3635 0 Loop time of 0.45779 on 1 procs for 490 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 = -330.363501036 -330.363503533 -330.363503533 Force two-norm initial, final = 0.01768 9.28645e-06 Force max component initial, final = 0.0137836 8.50909e-06 Final line search alpha, max atom move = 1 8.50909e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40652 | 0.40652 | 0.40652 | 0.0 | 88.80 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.14 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 2.47 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.03869 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 28271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28271 -330.36127 -330.36127 5.8054121 3.7631155 5.1720967 8.4810241 -330.36127 0 28300 -330.36127 -330.36127 -0.10992334 -0.23560341 -0.11410787 0.019941259 -330.36127 0 28400 -330.36127 -330.36127 -0.14845207 0.075346463 -0.031084321 -0.48961836 -330.36127 0 28500 -330.36127 -330.36127 -0.093852205 -0.031278575 -0.19802204 -0.052255998 -330.36127 0 28600 -330.36127 -330.36127 -0.031659909 -0.059726541 -0.092705833 0.057452647 -330.36127 0 28700 -330.36127 -330.36127 0.027923478 0.027105313 0.013161029 0.04350409 -330.36127 0 28800 -330.36127 -330.36127 0.012913901 0.01914358 0.037658677 -0.018060555 -330.36127 0 28900 -330.36127 -330.36127 0.00088974668 0.0018101633 -0.0002374167 0.0010964934 -330.36127 0 29000 -330.36127 -330.36127 2.0370344e-05 0.000549136 -0.00037827226 -0.0001097527 -330.36127 0 29100 -330.36127 -330.36127 8.3475385e-09 4.8325902e-09 1.5286733e-08 4.923292e-09 -330.36127 0 29168 -330.36127 -330.36127 8.6405013e-09 5.7204278e-09 9.0486428e-09 1.1152433e-08 -330.36127 0 Loop time of 0.942688 on 1 procs for 897 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 = -330.361270594 -330.361272375 -330.361272375 Force two-norm initial, final = 0.0141257 1.94311e-11 Force max component initial, final = 0.0105049 1.38139e-11 Final line search alpha, max atom move = 1 1.38139e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 86.25 Neigh | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.10 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 4.15 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.10 Other | | 0.08842 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 29168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29168 -330.35934 -330.35934 4.4085251 3.3602653 3.8342033 6.0311066 -330.35934 0 29200 -330.35934 -330.35934 -0.17277126 -0.43587455 0.32312065 -0.40555986 -330.35934 0 29300 -330.35934 -330.35934 -0.021333301 -0.066973032 -0.11190592 0.11487905 -330.35934 0 29400 -330.35934 -330.35934 -0.0023435293 -0.0061209532 -0.0015396191 0.00062998437 -330.35934 0 29500 -330.35934 -330.35934 -0.00030447055 -4.4327756e-05 -0.0003942981 -0.00047478579 -330.35934 0 29600 -330.35934 -330.35934 -4.1788733e-08 -8.8424264e-08 6.2254566e-08 -9.9196501e-08 -330.35934 0 29700 -330.35934 -330.35934 -2.8335321e-09 -3.5415306e-10 -2.0418785e-08 1.2272342e-08 -330.35934 0 29719 -330.35934 -330.35934 2.3300597e-09 1.9511498e-09 4.8554533e-09 1.835762e-10 -330.35934 0 Loop time of 0.456488 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359341718 -330.359342935 -330.359342935 Force two-norm initial, final = 0.010681 7.89242e-12 Force max component initial, final = 0.00747042 6.01424e-12 Final line search alpha, max atom move = 1 6.01424e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39591 | 0.39591 | 0.39591 | 0.0 | 86.73 Neigh | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.22 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 2.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.12 Other | | 0.04551 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 29719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29719 -330.35772 -330.35772 2.7355206 2.4517804 2.4661612 3.2886201 -330.35772 0 29800 -330.35772 -330.35772 0.10569986 0.25915861 -0.14714717 0.20508813 -330.35772 0 29900 -330.35772 -330.35772 0.072649885 0.084431119 0.050968857 0.082549679 -330.35772 0 30000 -330.35772 -330.35772 0.0052761804 0.013663022 0.0057164374 -0.0035509184 -330.35772 0 30100 -330.35772 -330.35772 0.044782563 0.040450802 0.050925317 0.042971568 -330.35772 0 30200 -330.35772 -330.35772 -0.00014986792 0.00056837404 -0.0002897606 -0.0007282172 -330.35772 0 30213 -330.35772 -330.35772 2.9008604e-05 0.0001011178 0.0001288205 -0.00014291249 -330.35772 0 Loop time of 0.634924 on 1 procs for 494 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 = -330.357717659 -330.357718416 -330.357718416 Force two-norm initial, final = 0.00684701 4.35841e-07 Force max component initial, final = 0.00407347 1.7702e-07 Final line search alpha, max atom move = 1 1.7702e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.553 | 0.553 | 0.553 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 1.77 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.09 Other | | 0.07006 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 30213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30213 -330.3564 -330.3564 1.1294682 1.6405733 1.1431657 0.60466565 -330.3564 0 30300 -330.3564 -330.3564 -0.018827484 -0.041768179 -0.012481155 -0.0022331176 -330.3564 0 30400 -330.3564 -330.3564 -0.012219912 -0.021816995 -0.0077807828 -0.0070619578 -330.3564 0 30500 -330.3564 -330.3564 -0.00060253597 -0.0011617096 2.472762e-06 -0.0006483711 -330.3564 0 30600 -330.3564 -330.3564 5.2804525e-05 0.0013122109 0.0022247186 -0.0033785159 -330.3564 0 30696 -330.3564 -330.3564 1.2923759e-06 6.3593735e-07 1.6455186e-06 1.5956717e-06 -330.3564 0 Loop time of 0.402925 on 1 procs for 483 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 = -330.356400039 -330.3564005 -330.3564005 Force two-norm initial, final = 0.00371073 2.95685e-09 Force max component initial, final = 0.00203211 2.03824e-09 Final line search alpha, max atom move = 1 2.03824e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35197 | 0.35197 | 0.35197 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 2.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.03908 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 30696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30696 -330.35539 -330.35539 -0.70312225 0.63209083 -0.34298077 -2.3984768 -330.35539 0 30700 -330.35539 -330.35539 -5.0920617 -8.3480135 -2.2289294 -4.6992422 -330.35539 0 30800 -330.35539 -330.35539 -0.040660736 0.19417125 -0.16466383 -0.15148963 -330.35539 0 30900 -330.35539 -330.35539 -0.0031588775 -0.0012834922 -0.0021175371 -0.0060756031 -330.35539 0 31000 -330.35539 -330.35539 -0.001581984 -0.0012651691 -0.0032593987 -0.00022138412 -330.35539 0 31100 -330.35539 -330.35539 -9.077972e-08 6.0681209e-05 9.7225584e-05 -0.00015817913 -330.35539 0 31118 -330.35539 -330.35539 9.6095709e-07 -4.3310464e-05 4.7371451e-05 -1.1781155e-06 -330.35539 0 Loop time of 0.388819 on 1 procs for 422 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 = -330.355390498 -330.355390808 -330.355390808 Force two-norm initial, final = 0.00371649 8.5497e-08 Force max component initial, final = 0.0029709 5.86771e-08 Final line search alpha, max atom move = 1 5.86771e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34551 | 0.34551 | 0.34551 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096631 | 0.0096631 | 0.0096631 | 0.0 | 2.49 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.11 Other | | 0.03311 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 31118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31118 -330.35469 -330.35469 -2.529132 -0.7658561 -1.6775069 -5.144033 -330.35469 0 31200 -330.35469 -330.35469 -0.1178657 -0.16350622 -0.041968495 -0.1481224 -330.35469 0 31300 -330.35469 -330.35469 -0.035597808 -0.078245036 -0.010932761 -0.017615628 -330.35469 0 31400 -330.35469 -330.35469 -0.094213112 -0.11015051 -0.10338171 -0.069107112 -330.35469 0 31500 -330.35469 -330.35469 -0.019604415 -0.040988044 -0.023025855 0.0052006536 -330.35469 0 31502 -330.35469 -330.35469 -0.0023464243 0.0052298162 -0.0010884597 -0.011180629 -330.35469 0 Loop time of 0.64535 on 1 procs for 384 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 = -330.354689746 -330.354690091 -330.354690091 Force two-norm initial, final = 0.00701928 2.59595e-05 Force max component initial, final = 0.0063717 1.3849e-05 Final line search alpha, max atom move = 1 1.3849e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57535 | 0.57535 | 0.57535 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092533 | 0.0092533 | 0.0092533 | 0.0 | 1.43 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.06025 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 31502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31502 -330.3543 -330.3543 -4.2942 -1.7848264 -3.1077152 -7.9900584 -330.3543 0 31600 -330.3543 -330.3543 0.089017005 0.2117833 -0.15336102 0.20862873 -330.3543 0 31700 -330.3543 -330.3543 0.097889091 0.067104761 0.23787721 -0.011314696 -330.3543 0 31800 -330.3543 -330.3543 0.14684972 0.089711991 0.24965067 0.10118651 -330.3543 0 31900 -330.3543 -330.3543 -0.0085239828 -0.0080885952 -0.013807846 -0.0036755068 -330.3543 0 31973 -330.3543 -330.3543 0.0082605573 0.0069588814 0.0068206173 0.011002173 -330.3543 0 Loop time of 0.419462 on 1 procs for 471 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 = -330.354298626 -330.354299173 -330.354299173 Force two-norm initial, final = 0.0110674 2.16896e-05 Force max component initial, final = 0.00989693 1.36279e-05 Final line search alpha, max atom move = 1 1.36279e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36218 | 0.36218 | 0.36218 | 0.0 | 86.34 Neigh | 0.0020702 | 0.0020702 | 0.0020702 | 0.0 | 0.49 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 2.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.04245 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 31973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31973 -330.35422 -330.35422 -6.0698122 -2.9729022 -4.4296885 -10.806846 -330.35422 0 32000 -330.35422 -330.35422 0.20124629 0.20558628 0.20180747 0.19634513 -330.35422 0 32100 -330.35422 -330.35422 0.068348633 0.10951547 0.045241775 0.050288655 -330.35422 0 32200 -330.35422 -330.35422 0.07816693 0.044086485 0.071172419 0.11924188 -330.35422 0 32241 -330.35422 -330.35422 -0.065083284 -0.091530363 -0.070884675 -0.032834815 -330.35422 0 Loop time of 0.246273 on 1 procs for 268 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 = -330.354216979 -330.354217878 -330.354217878 Force two-norm initial, final = 0.0151991 0.000157917 Force max component initial, final = 0.0133859 0.000113374 Final line search alpha, max atom move = 1 0.000113374 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21525 | 0.21525 | 0.21525 | 0.0 | 87.40 Neigh | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.64 Comm | 0.0067139 | 0.0067139 | 0.0067139 | 0.0 | 2.73 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.12 Other | | 0.02238 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 32241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32241 -330.35444 -330.35444 -7.9600498 -4.2925164 -5.9471309 -13.640502 -330.35444 0 32300 -330.35445 -330.35445 -0.96992275 -0.89771699 -1.9625403 -0.049510957 -330.35445 0 32400 -330.35445 -330.35445 -0.036723333 -0.1060253 -0.036173715 0.03202902 -330.35445 0 32500 -330.35445 -330.35445 -0.065876349 0.00060197229 -0.14565974 -0.052571278 -330.35445 0 32600 -330.35445 -330.35445 0.008107065 0.014846452 0.0078767109 0.0015980321 -330.35445 0 32653 -330.35445 -330.35445 0.00059463039 0.00041340153 0.002697547 -0.0013270574 -330.35445 0 Loop time of 0.694955 on 1 procs for 412 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 = -330.354444584 -330.354446067 -330.354446067 Force two-norm initial, final = 0.0195384 3.94113e-06 Force max component initial, final = 0.0168957 3.34127e-06 Final line search alpha, max atom move = 1 3.34127e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59549 | 0.59549 | 0.59549 | 0.0 | 85.69 Neigh | 0.00932 | 0.00932 | 0.00932 | 0.0 | 1.34 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 3.51 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06483 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 32653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32653 -330.35498 -330.35498 -9.5038388 -5.002748 -7.1804681 -16.3283 -330.35498 0 32700 -330.35498 -330.35498 -2.1310453 -1.4355982 -3.5724202 -1.3851174 -330.35498 0 32800 -330.35498 -330.35498 0.16008535 0.39738411 -0.092725363 0.17559729 -330.35498 0 32900 -330.35498 -330.35498 -0.050565386 -0.11673635 0.022846638 -0.057806443 -330.35498 0 33000 -330.35498 -330.35498 -0.041224325 -0.0040796004 -0.10250792 -0.017085456 -330.35498 0 33100 -330.35498 -330.35498 0.00067365075 0.0008628171 0.00059590339 0.00056223177 -330.35498 0 33200 -330.35498 -330.35498 1.9387913e-05 3.9658064e-05 2.8900245e-05 -1.039457e-05 -330.35498 0 33300 -330.35498 -330.35498 4.1050363e-08 1.193573e-07 3.6334404e-08 -3.2540612e-08 -330.35498 0 33400 -330.35498 -330.35498 -3.166175e-09 -6.004673e-09 1.0949891e-10 -3.6033509e-09 -330.35498 0 Loop time of 0.991311 on 1 procs for 747 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 = -330.354980658 -330.354982774 -330.354982774 Force two-norm initial, final = 0.0233966 3.49299e-11 Force max component initial, final = 0.0202248 7.7472e-12 Final line search alpha, max atom move = 1 7.7472e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90571 | 0.90571 | 0.90571 | 0.0 | 91.37 Neigh | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.20 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 1.63 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.08 Other | | 0.06658 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33400 -330.35582 -330.35582 -11.085482 -5.7001186 -8.5253593 -19.030967 -330.35582 0 33500 -330.35583 -330.35583 0.34327808 0.86856698 0.0066727752 0.15459448 -330.35583 0 33600 -330.35583 -330.35583 0.12825389 0.42131306 -0.017115873 -0.019435504 -330.35583 0 33700 -330.35583 -330.35583 0.18114944 0.18814907 0.032667382 0.32263187 -330.35583 0 33800 -330.35583 -330.35583 -0.036694484 0.0016974769 -0.04084113 -0.0709398 -330.35583 0 33900 -330.35583 -330.35583 -0.016391456 -0.0022128183 -0.016671643 -0.030289907 -330.35583 0 33936 -330.35583 -330.35583 -0.005463723 -0.0065210404 -0.0082403452 -0.0016297834 -330.35583 0 Loop time of 0.50483 on 1 procs for 536 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 = -330.355823923 -330.355826868 -330.355826868 Force two-norm initial, final = 0.0273315 1.46782e-05 Force max component initial, final = 0.0235722 1.02065e-05 Final line search alpha, max atom move = 1 1.02065e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44757 | 0.44757 | 0.44757 | 0.0 | 88.66 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.15 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 2.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.04326 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33936 -330.35697 -330.35697 -12.653316 -6.3101883 -9.9083393 -21.741421 -330.35697 0 34000 -330.35698 -330.35698 -0.53300772 -0.053787472 -0.23518258 -1.3100531 -330.35698 0 34100 -330.35698 -330.35698 -0.21217863 -0.11989979 -0.056443864 -0.46019224 -330.35698 0 34200 -330.35698 -330.35698 -0.032761419 -0.0057634519 -0.09429934 0.0017785335 -330.35698 0 34300 -330.35698 -330.35698 -0.013685949 -0.058685836 0.022944105 -0.0053161172 -330.35698 0 34400 -330.35698 -330.35698 -0.00068595412 -0.00045608683 -0.00084122072 -0.0007605548 -330.35698 0 34500 -330.35698 -330.35698 -7.7623674e-05 -0.00013559923 -2.25105e-05 -7.4761289e-05 -330.35698 0 34600 -330.35698 -330.35698 -1.1804178e-07 9.8957434e-07 4.5683259e-07 -1.8005323e-06 -330.35698 0 34700 -330.35698 -330.35698 -5.6221179e-09 -6.6106349e-09 2.1911098e-09 -1.2446829e-08 -330.35698 0 34718 -330.35698 -330.35698 -7.5084579e-09 1.0020263e-08 -2.9852211e-08 -2.6934257e-09 -330.35698 0 Loop time of 0.73127 on 1 procs for 782 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 = -330.356972034 -330.356975945 -330.356975945 Force two-norm initial, final = 0.0312677 3.9888e-11 Force max component initial, final = 0.0269291 3.69746e-11 Final line search alpha, max atom move = 1 3.69746e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63185 | 0.63185 | 0.63185 | 0.0 | 86.40 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.40 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.05 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.11 Other | | 0.08003 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 34718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34718 -330.35842 -330.35842 -14.094899 -6.448338 -11.284569 -24.551789 -330.35842 0 34800 -330.35843 -330.35843 -0.38102355 -1.3545398 -0.25954862 0.47101776 -330.35843 0 34900 -330.35843 -330.35843 0.14193337 0.12030457 0.21189697 0.093598557 -330.35843 0 35000 -330.35843 -330.35843 0.14214256 0.21262084 0.21635171 -0.0025448534 -330.35843 0 35100 -330.35843 -330.35843 0.051752626 0.043617369 0.03654084 0.075099668 -330.35843 0 35200 -330.35843 -330.35843 7.7059473e-05 6.4509093e-05 8.669816e-05 7.9971165e-05 -330.35843 0 35300 -330.35843 -330.35843 1.0023137e-06 8.4069043e-07 3.3402684e-06 -1.1740178e-06 -330.35843 0 35400 -330.35843 -330.35843 -2.4280903e-08 7.4868242e-07 -3.7433836e-07 -4.4718676e-07 -330.35843 0 35500 -330.35843 -330.35843 3.1073091e-10 -2.5068817e-09 1.451124e-09 1.9879505e-09 -330.35843 0 35553 -330.35843 -330.35843 7.839069e-09 5.649775e-09 4.219381e-09 1.3648051e-08 -330.35843 0 Loop time of 1.27875 on 1 procs for 835 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 = -330.358422465 -330.358427499 -330.358427499 Force two-norm initial, final = 0.0351745 1.98088e-11 Force max component initial, final = 0.0304096 1.69043e-11 Final line search alpha, max atom move = 1 1.69043e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 87.40 Neigh | 0.0019202 | 0.0019202 | 0.0019202 | 0.0 | 0.15 Comm | 0.048016 | 0.048016 | 0.048016 | 0.0 | 3.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.08 Other | | 0.11 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 35553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35553 -330.36017 -330.36017 -15.216204 -6.2701915 -12.49956 -26.878861 -330.36017 0 35600 -330.36018 -330.36018 0.17644111 -1.1762737 0.76626078 0.9393362 -330.36018 0 35700 -330.36018 -330.36018 0.093061697 0.11686176 0.034567799 0.12775553 -330.36018 0 35800 -330.36018 -330.36018 0.19252327 0.28560399 0.19639864 0.095567183 -330.36018 0 35900 -330.36018 -330.36018 0.052714652 0.056775825 0.0384294 0.062938732 -330.36018 0 36000 -330.36018 -330.36018 -0.0050592246 -0.0036644747 -0.00056923526 -0.010943964 -330.36018 0 36100 -330.36018 -330.36018 -0.0011984833 -0.001334948 -0.0011981844 -0.0010623177 -330.36018 0 36200 -330.36018 -330.36018 -3.7800424e-06 -0.00015518155 0.00018732923 -4.3487813e-05 -330.36018 0 36245 -330.36018 -330.36018 3.3921213e-06 8.1376544e-06 -2.401774e-05 2.605645e-05 -330.36018 0 Loop time of 0.717486 on 1 procs for 692 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 = -330.360171382 -330.360177551 -330.360177551 Force two-norm initial, final = 0.0384003 5.10366e-08 Force max component initial, final = 0.0332914 3.22728e-08 Final line search alpha, max atom move = 1 3.22728e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60788 | 0.60788 | 0.60788 | 0.0 | 84.72 Neigh | 0.0067928 | 0.0067928 | 0.0067928 | 0.0 | 0.95 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 2.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.11 Other | | 0.08367 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 36245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36245 -330.36221 -330.36221 -16.452052 -6.0400805 -13.79266 -29.523414 -330.36221 0 36300 -330.36222 -330.36222 -0.77654929 -0.043737153 -1.0181935 -1.2677172 -330.36222 0 36400 -330.36222 -330.36222 -0.63282105 -0.6205384 -0.49940269 -0.77852207 -330.36222 0 36500 -330.36222 -330.36222 -0.16795485 -0.15041008 -0.10524412 -0.24821034 -330.36222 0 36600 -330.36222 -330.36222 -0.030071849 -0.093486667 0.15276861 -0.14949749 -330.36222 0 36700 -330.36222 -330.36222 -0.0094549095 -0.038051857 -0.042458854 0.052145982 -330.36222 0 36731 -330.36222 -330.36222 -0.044014932 -0.051405611 -0.054589857 -0.026049327 -330.36222 0 Loop time of 0.453072 on 1 procs for 486 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 = -330.362214053 -330.362221516 -330.362221516 Force two-norm initial, final = 0.0420258 0.000109343 Force max component initial, final = 0.0365663 6.76112e-05 Final line search alpha, max atom move = 1 6.76112e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39434 | 0.39434 | 0.39434 | 0.0 | 87.04 Neigh | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 0.67 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 2.73 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.04268 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36731 -330.36454 -330.36454 -17.352635 -5.215169 -15.105373 -31.737361 -330.36454 0 36800 -330.36455 -330.36455 0.27097147 -0.68509044 2.5043207 -1.0063158 -330.36455 0 36900 -330.36455 -330.36455 -0.02512566 0.27509756 -0.084727906 -0.26574664 -330.36455 0 37000 -330.36455 -330.36455 0.0083126787 0.034242558 0.018655126 -0.027959648 -330.36455 0 37100 -330.36455 -330.36455 0.0022277186 0.0057557905 0.0043090971 -0.0033817319 -330.36455 0 37200 -330.36455 -330.36455 -6.4031082e-05 -2.3870729e-05 -9.8666718e-05 -6.95558e-05 -330.36455 0 37300 -330.36455 -330.36455 -1.3335359e-08 9.2704886e-08 -9.3001932e-08 -3.9709031e-08 -330.36455 0 37355 -330.36455 -330.36455 5.8992062e-09 1.9423205e-09 1.1668831e-08 4.0864665e-09 -330.36455 0 Loop time of 0.758779 on 1 procs for 624 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 = -330.364544467 -330.364553195 -330.364553195 Force two-norm initial, final = 0.0450871 1.58056e-11 Force max component initial, final = 0.0393078 1.4452e-11 Final line search alpha, max atom move = 1 1.4452e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66431 | 0.66431 | 0.66431 | 0.0 | 87.55 Neigh | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.40 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.20 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.07388 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37355 -330.36716 -330.36716 -18.08538 -4.1245591 -16.192574 -33.939005 -330.36716 0 37400 -330.36716 -330.36716 0.3016995 0.66056748 -0.41878526 0.66331628 -330.36716 0 37500 -330.36717 -330.36717 0.45131765 0.24435003 -0.078162856 1.1877658 -330.36717 0 37600 -330.36717 -330.36717 0.50639016 0.0010568372 0.52586108 0.99225255 -330.36717 0 37700 -330.36717 -330.36717 0.23379899 -0.019803571 0.58134779 0.13985276 -330.36717 0 37800 -330.36717 -330.36717 0.022046647 -0.0452271 0.078437356 0.032929686 -330.36717 0 37900 -330.36717 -330.36717 0.0028668598 0.01313644 0.0021210476 -0.006656908 -330.36717 0 38000 -330.36717 -330.36717 0.0018817067 0.0085054769 0.0066898556 -0.0095502123 -330.36717 0 38100 -330.36717 -330.36717 5.1490332e-05 -1.306887e-05 8.0856305e-05 8.6683561e-05 -330.36717 0 38200 -330.36717 -330.36717 -6.2981648e-08 4.7363387e-07 3.0308659e-07 -9.656654e-07 -330.36717 0 38265 -330.36717 -330.36717 1.7809913e-08 3.5645365e-08 2.3492296e-08 -5.7079223e-09 -330.36717 0 Loop time of 1.49932 on 1 procs for 910 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367155259 -330.36716529 -330.36716529 Force two-norm initial, final = 0.048024 5.90911e-11 Force max component initial, final = 0.0420338 4.41463e-11 Final line search alpha, max atom move = 1 4.41463e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 88.20 Neigh | 0.0040901 | 0.0040901 | 0.0040901 | 0.0 | 0.27 Comm | 0.058378 | 0.058378 | 0.058378 | 0.0 | 3.89 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.07 Other | | 0.1132 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38265 -330.37004 -330.37004 -18.79369 -2.8560168 -17.366166 -36.158889 -330.37004 0 38300 -330.37005 -330.37005 0.70430174 0.38594786 1.793551 -0.066593627 -330.37005 0 38400 -330.37005 -330.37005 -0.10620836 -0.090640271 -0.26724367 0.039258851 -330.37005 0 38500 -330.37005 -330.37005 -0.050001254 -0.086900182 -0.010307372 -0.052796208 -330.37005 0 38600 -330.37005 -330.37005 -0.031652583 0.015180895 -0.05223001 -0.057908633 -330.37005 0 38700 -330.37005 -330.37005 -5.1966101e-05 0.00015940689 -0.00031365559 -1.6496002e-06 -330.37005 0 38782 -330.37005 -330.37005 -1.1940166e-06 -1.7934081e-05 1.0889573e-05 3.4624585e-06 -330.37005 0 Loop time of 0.416195 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370038464 -330.370049889 -330.370049889 Force two-norm initial, final = 0.0510657 2.63975e-08 Force max component initial, final = 0.0447824 2.22107e-08 Final line search alpha, max atom move = 1 2.22107e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35764 | 0.35764 | 0.35764 | 0.0 | 85.93 Neigh | 0.0045516 | 0.0045516 | 0.0045516 | 0.0 | 1.09 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 2.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04126 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 38782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38782 -330.37318 -330.37318 -19.307925 -1.1894449 -18.519894 -38.214437 -330.37318 0 38800 -330.37319 -330.37319 -1.1100894 0.05627938 0.5008112 -3.8873588 -330.37319 0 38900 -330.3732 -330.3732 0.068836284 -0.32493638 0.62272286 -0.091277629 -330.3732 0 39000 -330.3732 -330.3732 0.070272487 -0.030024138 0.13536475 0.10547685 -330.3732 0 39100 -330.3732 -330.3732 -0.029874887 -0.018623568 -0.24633647 0.17533538 -330.3732 0 39200 -330.3732 -330.3732 -0.00024359834 0.00018563482 -0.0012034825 0.00028705264 -330.3732 0 39242 -330.3732 -330.3732 -5.7145847e-05 -0.00031747365 -0.00015461959 0.0003006557 -330.3732 0 Loop time of 0.735578 on 1 procs for 460 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373184094 -330.37319691 -330.37319691 Force two-norm initial, final = 0.0539543 1.33316e-06 Force max component initial, final = 0.0473273 3.93171e-07 Final line search alpha, max atom move = 1 3.93171e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62667 | 0.62667 | 0.62667 | 0.0 | 85.19 Neigh | 0.0054722 | 0.0054722 | 0.0054722 | 0.0 | 0.74 Comm | 0.02657 | 0.02657 | 0.02657 | 0.0 | 3.61 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.07629 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 39242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39242 -330.37658 -330.37658 -19.800043 0.58332989 -19.719231 -40.264228 -330.37658 0 39300 -330.3766 -330.3766 -0.27405459 1.2667758 -1.2622737 -0.82666584 -330.3766 0 39400 -330.3766 -330.3766 -0.15233897 0.056587416 -0.1671453 -0.34645903 -330.3766 0 39500 -330.3766 -330.3766 -0.022256526 0.029839633 -0.0083075184 -0.088301693 -330.3766 0 39565 -330.3766 -330.3766 0.036719869 0.0042711562 0.049949733 0.055938718 -330.3766 0 Loop time of 0.401652 on 1 procs for 323 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 = -330.376582405 -330.376596667 -330.376596667 Force two-norm initial, final = 0.05694 0.000119089 Force max component initial, final = 0.0498649 6.92773e-05 Final line search alpha, max atom move = 1 6.92773e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3353 | 0.3353 | 0.3353 | 0.0 | 83.48 Neigh | 0.003011 | 0.003011 | 0.003011 | 0.0 | 0.75 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 5.68 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.10 Other | | 0.04009 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39565 -330.38022 -330.38022 -20.192812 2.4161775 -20.746002 -42.24861 -330.38022 0 39600 -330.38024 -330.38024 0.62747209 0.2220031 0.96920274 0.69121042 -330.38024 0 39700 -330.38024 -330.38024 0.13724832 0.17822263 0.27889942 -0.045377079 -330.38024 0 39800 -330.38024 -330.38024 0.01220594 0.017393095 0.0051689952 0.014055729 -330.38024 0 39900 -330.38024 -330.38024 0.0084686817 0.0048270415 0.021249724 -0.00067072047 -330.38024 0 39921 -330.38024 -330.38024 0.00080225925 -0.0033564634 0.0079392156 -0.0021759745 -330.38024 0 Loop time of 0.321175 on 1 procs for 356 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38022164 -330.380237422 -330.380237422 Force two-norm initial, final = 0.0598496 1.14042e-05 Force max component initial, final = 0.0523215 9.83191e-06 Final line search alpha, max atom move = 1 9.83191e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27623 | 0.27623 | 0.27623 | 0.0 | 86.01 Neigh | 0.0025961 | 0.0025961 | 0.0025961 | 0.0 | 0.81 Comm | 0.0094202 | 0.0094202 | 0.0094202 | 0.0 | 2.93 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.14 Other | | 0.03241 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39921 -330.38409 -330.38409 -20.415732 4.6507579 -21.886975 -44.010979 -330.38409 0 40000 -330.38411 -330.38411 -1.5845138 -2.3474034 0.08257057 -2.4887087 -330.38411 0 40100 -330.38411 -330.38411 -0.28128661 -0.13939105 -0.29431353 -0.41015524 -330.38411 0 40200 -330.38411 -330.38411 0.044149765 0.063831589 0.038595191 0.030022515 -330.38411 0 40300 -330.38411 -330.38411 0.045330631 0.04728668 0.060655833 0.02804938 -330.38411 0 40376 -330.38411 -330.38411 -0.00012754191 0.00011086014 -0.00055371992 6.0234064e-05 -330.38411 0 Loop time of 0.62482 on 1 procs for 455 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 = -330.384090035 -330.384107168 -330.384107168 Force two-norm initial, final = 0.0626763 7.26657e-07 Force max component initial, final = 0.0545029 6.85713e-07 Final line search alpha, max atom move = 1 6.85713e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55812 | 0.55812 | 0.55812 | 0.0 | 89.32 Neigh | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.22 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 1.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.05299 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40376 -330.38817 -330.38817 -20.734629 6.6021814 -22.962028 -45.844041 -330.38817 0 40400 -330.38819 -330.38819 6.4573766 -2.7367587 7.8929708 14.215918 -330.38819 0 40500 -330.38819 -330.38819 -0.047176663 0.0835708 0.54047451 -0.7655753 -330.38819 0 40600 -330.38819 -330.38819 0.001953497 -0.015695882 0.0073677168 0.014188656 -330.38819 0 40643 -330.38819 -330.38819 -0.002620316 -0.0049342688 0.0026204295 -0.0055471088 -330.38819 0 Loop time of 0.457532 on 1 procs for 267 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 = -330.38817418 -330.388192795 -330.388192795 Force two-norm initial, final = 0.0656106 1.00125e-05 Force max component initial, final = 0.0567719 6.86944e-06 Final line search alpha, max atom move = 1 6.86944e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39763 | 0.39763 | 0.39763 | 0.0 | 86.91 Neigh | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.69 Comm | 0.0064497 | 0.0064497 | 0.0064497 | 0.0 | 1.41 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.07 Other | | 0.04992 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40643 -330.39246 -330.39246 -20.854855 8.8581096 -24.016771 -47.405904 -330.39246 0 40700 -330.39248 -330.39248 0.37639262 -0.38587549 0.57708889 0.93796446 -330.39248 0 40800 -330.39248 -330.39248 0.10962597 0.069827406 -0.41006783 0.66911833 -330.39248 0 40900 -330.39248 -330.39248 -0.07096232 -0.1041331 -0.20659917 0.097845309 -330.39248 0 41000 -330.39248 -330.39248 -0.0095610441 0.080686069 -0.036571688 -0.072797513 -330.39248 0 41100 -330.39248 -330.39248 0.032090226 0.045442673 0.034216104 0.0166119 -330.39248 0 41200 -330.39248 -330.39248 0.014745019 -0.0078872328 -0.010259528 0.062381818 -330.39248 0 41300 -330.39248 -330.39248 -0.0080753262 -0.014461195 -0.018718109 0.0089533255 -330.39248 0 41400 -330.39248 -330.39248 -0.00035635977 -0.00032657712 -0.00041684885 -0.00032565334 -330.39248 0 41462 -330.39248 -330.39248 -4.6823716e-06 -4.3668725e-06 -4.4788772e-06 -5.2013651e-06 -330.39248 0 Loop time of 0.862098 on 1 procs for 819 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 = -330.39246049 -330.39248037 -330.39248037 Force two-norm initial, final = 0.0683416 1.03291e-08 Force max component initial, final = 0.0587049 6.44116e-09 Final line search alpha, max atom move = 1 6.44116e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73795 | 0.73795 | 0.73795 | 0.0 | 85.60 Neigh | 0.0088143 | 0.0088143 | 0.0088143 | 0.0 | 1.02 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.09665 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41462 -330.39693 -330.39693 -21.07562 10.89972 -24.990621 -49.13596 -330.39693 0 41500 -330.39696 -330.39696 1.7639549 3.4108963 3.1719622 -1.2909938 -330.39696 0 41600 -330.39696 -330.39696 0.14527927 0.61019664 -0.28566782 0.11130901 -330.39696 0 41700 -330.39696 -330.39696 -0.038965997 0.12741087 -0.11463081 -0.12967804 -330.39696 0 41778 -330.39696 -330.39696 0.0019363603 0.0012434557 0.0023394384 0.0022261868 -330.39696 0 Loop time of 0.518271 on 1 procs for 316 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 = -330.396934969 -330.396956359 -330.396956359 Force two-norm initial, final = 0.0712509 4.97384e-06 Force max component initial, final = 0.0608461 2.89694e-06 Final line search alpha, max atom move = 1 2.89694e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46246 | 0.46246 | 0.46246 | 0.0 | 89.23 Neigh | 0.0039654 | 0.0039654 | 0.0039654 | 0.0 | 0.77 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 4.30 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.07 Other | | 0.02915 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 41778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41778 -330.40158 -330.40158 -21.217119 12.966659 -26.018984 -50.599031 -330.40158 0 41800 -330.4016 -330.4016 3.3707553 -1.4458848 6.9115427 4.646608 -330.4016 0 41900 -330.40161 -330.40161 0.10282216 0.050944922 0.06152902 0.19599254 -330.40161 0 42000 -330.40161 -330.40161 0.019019647 -0.014710619 -0.0069672383 0.078736797 -330.40161 0 42100 -330.40161 -330.40161 0.024713797 0.028858519 0.059255813 -0.01397294 -330.40161 0 42200 -330.40161 -330.40161 0.016016667 0.0097215129 0.017402165 0.020926325 -330.40161 0 42300 -330.40161 -330.40161 0.0026338687 -0.0069995165 0.012482872 0.0024182502 -330.40161 0 42400 -330.40161 -330.40161 0.00068467665 -0.00056468732 0.0025292636 8.9453649e-05 -330.40161 0 42500 -330.40161 -330.40161 1.0360724e-07 -6.0045846e-06 -4.8798302e-06 1.1195237e-05 -330.40161 0 42590 -330.40161 -330.40161 1.5707227e-08 2.1926991e-08 2.7040046e-08 -1.8453568e-09 -330.40161 0 Loop time of 1.04625 on 1 procs for 812 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 = -330.401582804 -330.401605524 -330.401605524 Force two-norm initial, final = 0.0739556 9.53183e-11 Force max component initial, final = 0.0626566 3.34832e-11 Final line search alpha, max atom move = 1 3.34832e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95646 | 0.95646 | 0.95646 | 0.0 | 91.42 Neigh | 0.0033922 | 0.0033922 | 0.0033922 | 0.0 | 0.32 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 1.86 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.08 Other | | 0.06589 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 42590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42590 -330.40639 -330.40639 -21.463262 14.988523 -27.167597 -52.210712 -330.40639 0 42600 -330.40641 -330.40641 8.2876415 -3.6674158 24.50536 4.0249805 -330.40641 0 42700 -330.40641 -330.40641 0.53303053 -0.24424668 0.29495186 1.5483864 -330.40641 0 42800 -330.40641 -330.40641 0.06735051 0.10623163 -0.007868976 0.10368887 -330.40641 0 42900 -330.40641 -330.40641 0.0049053594 -0.0017966003 0.0060266026 0.010486076 -330.40641 0 43000 -330.40641 -330.40641 3.7533745e-05 1.5154382e-05 3.5949677e-05 6.1497176e-05 -330.40641 0 43082 -330.40641 -330.40641 4.3023407e-07 2.2098236e-07 5.4876637e-07 5.2095347e-07 -330.40641 0 Loop time of 0.751817 on 1 procs for 492 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 = -330.406389894 -330.406413959 -330.406413959 Force two-norm initial, final = 0.0769117 1.58001e-09 Force max component initial, final = 0.0646511 6.79516e-10 Final line search alpha, max atom move = 1 6.79516e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64387 | 0.64387 | 0.64387 | 0.0 | 85.64 Neigh | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.30 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 3.48 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Other | | 0.07899 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 43082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43082 -330.41134 -330.41134 -21.756714 16.538938 -28.181122 -53.627957 -330.41134 0 43100 -330.41136 -330.41136 0.28369617 -2.4603793 1.4477938 1.863674 -330.41136 0 43200 -330.41137 -330.41137 -0.21216778 0.045705212 -0.015353243 -0.6668553 -330.41137 0 43300 -330.41137 -330.41137 0.057372242 0.060700005 0.051409609 0.060007111 -330.41137 0 43400 -330.41137 -330.41137 0.0010011753 -0.0072264554 0.00042553541 0.0098044458 -330.41137 0 43500 -330.41137 -330.41137 -3.4599749e-05 0.00015770717 -0.00015173511 -0.00010977131 -330.41137 0 43600 -330.41137 -330.41137 -2.081093e-06 -1.7881402e-06 -2.4545112e-06 -2.0006276e-06 -330.41137 0 43700 -330.41137 -330.41137 3.7449595e-08 8.016798e-08 1.6441612e-08 1.5739194e-08 -330.41137 0 43779 -330.41137 -330.41137 -1.1521128e-09 -9.1662721e-10 2.58329e-10 -2.7980402e-09 -330.41137 0 Loop time of 0.82832 on 1 procs for 697 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 = -330.411340274 -330.411365748 -330.411365748 Force two-norm initial, final = 0.0795022 4.2754e-12 Force max component initial, final = 0.0664047 3.46473e-12 Final line search alpha, max atom move = 1 3.46473e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71425 | 0.71425 | 0.71425 | 0.0 | 86.23 Neigh | 0.020496 | 0.020496 | 0.020496 | 0.0 | 2.47 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 1.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.07748 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 43779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43779 -330.41642 -330.41642 -21.794599 18.570774 -29.145504 -54.809067 -330.41642 0 43800 -330.41644 -330.41644 -6.6387164 -12.171009 -7.8025422 0.05740188 -330.41644 0 43900 -330.41645 -330.41645 -0.47726979 -0.91411503 -1.0502067 0.5325124 -330.41645 0 44000 -330.41645 -330.41645 0.38530473 -0.3989829 0.41755476 1.1373423 -330.41645 0 44100 -330.41645 -330.41645 -0.082825013 -0.11552383 0.027732716 -0.16068392 -330.41645 0 44182 -330.41645 -330.41645 0.00092117619 -0.0022942097 0.0021011617 0.0029565766 -330.41645 0 Loop time of 0.322608 on 1 procs for 403 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 = -330.416418891 -330.416445491 -330.416445491 Force two-norm initial, final = 0.0819659 1.33791e-05 Force max component initial, final = 0.0678659 3.66098e-06 Final line search alpha, max atom move = 1 3.66098e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27714 | 0.27714 | 0.27714 | 0.0 | 85.91 Neigh | 0.0051188 | 0.0051188 | 0.0051188 | 0.0 | 1.59 Comm | 0.0093353 | 0.0093353 | 0.0093353 | 0.0 | 2.89 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.12 Other | | 0.03053 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 44182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44182 -330.42161 -330.42161 -22.007101 19.9506 -30.019697 -55.952205 -330.42161 0 44200 -330.42163 -330.42163 -1.6896443 -2.8606588 -0.70562225 -1.5026518 -330.42163 0 44300 -330.42164 -330.42164 -1.3133226 -2.356644 -1.0307589 -0.55256494 -330.42164 0 44400 -330.42164 -330.42164 -0.77553704 -0.45399575 -0.77669815 -1.0959172 -330.42164 0 44500 -330.42164 -330.42164 -0.19561087 -0.020468646 -0.65114009 0.08477612 -330.42164 0 44600 -330.42164 -330.42164 -0.17088436 -0.18792177 -0.18923474 -0.13549658 -330.42164 0 44700 -330.42164 -330.42164 -0.033109013 -0.024386371 -0.027789369 -0.0471513 -330.42164 0 44800 -330.42164 -330.42164 0.0011599979 0.0024807429 0.0034269129 -0.0024276621 -330.42164 0 44900 -330.42164 -330.42164 -2.2966472e-05 3.5463498e-05 0.00012209044 -0.00022645336 -330.42164 0 45000 -330.42164 -330.42164 3.972131e-08 6.5941156e-08 4.3969005e-08 9.2537678e-09 -330.42164 0 45100 -330.42164 -330.42164 6.9416257e-09 1.1016457e-08 6.5837331e-09 3.224687e-09 -330.42164 0 45110 -330.42164 -330.42164 1.0627198e-09 1.3615186e-08 -6.6057434e-09 -3.8212834e-09 -330.42164 0 Loop time of 1.29224 on 1 procs for 928 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 = -330.421609757 -330.42163773 -330.42163773 Force two-norm initial, final = 0.0841742 2.07401e-11 Force max component initial, final = 0.06928 1.68574e-11 Final line search alpha, max atom move = 1 1.68574e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 85.61 Neigh | 0.0046706 | 0.0046706 | 0.0046706 | 0.0 | 0.36 Comm | 0.075308 | 0.075308 | 0.075308 | 0.0 | 5.83 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.07 Other | | 0.1049 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 45110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45110 -330.4269 -330.4269 -22.016562 21.692518 -30.94353 -56.798674 -330.4269 0 45200 -330.42693 -330.42693 0.40498306 0.30766894 0.36675214 0.54052811 -330.42693 0 45300 -330.42693 -330.42693 -0.25572907 -0.5017992 -0.024313599 -0.24107442 -330.42693 0 45400 -330.42693 -330.42693 -0.066508554 -0.076961644 -0.10044951 -0.02211451 -330.42693 0 45500 -330.42693 -330.42693 1.7746972e-06 -0.00014835092 -0.0001368518 0.00029052682 -330.42693 0 45600 -330.42693 -330.42693 -2.6024066e-06 2.5546851e-06 -5.6863876e-06 -4.6755173e-06 -330.42693 0 45700 -330.42693 -330.42693 -1.2700184e-07 8.9466723e-08 1.3147058e-08 -4.836193e-07 -330.42693 0 45742 -330.42693 -330.42693 -2.9835194e-09 -1.0523974e-08 -3.3089889e-09 4.8824052e-09 -330.42693 0 Loop time of 0.71986 on 1 procs for 632 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 = -330.426896409 -330.42692528 -330.42692528 Force two-norm initial, final = 0.0862155 2.74194e-11 Force max component initial, final = 0.0703267 1.30298e-11 Final line search alpha, max atom move = 1 1.30298e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65332 | 0.65332 | 0.65332 | 0.0 | 90.76 Neigh | 0.0051453 | 0.0051453 | 0.0051453 | 0.0 | 0.71 Comm | 0.014157 | 0.014157 | 0.014157 | 0.0 | 1.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.04648 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 45742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45742 -330.43226 -330.43226 -22.148681 22.991684 -31.766213 -57.671514 -330.43226 0 45800 -330.43229 -330.43229 1.8421761 2.5049103 -2.630016 5.6516339 -330.43229 0 45900 -330.43229 -330.43229 -0.51642209 -0.089834792 -0.96654129 -0.49289018 -330.43229 0 46000 -330.43229 -330.43229 0.21347181 0.23381023 0.20482303 0.20178217 -330.43229 0 46089 -330.43229 -330.43229 0.0066246429 0.0058429089 0.0088145238 0.0052164961 -330.43229 0 Loop time of 0.256785 on 1 procs for 347 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.432263113 -330.432293058 -330.432293058 Force two-norm initial, final = 0.0881023 1.46702e-05 Force max component initial, final = 0.0714059 1.09136e-05 Final line search alpha, max atom move = 1 1.09136e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22234 | 0.22234 | 0.22234 | 0.0 | 86.59 Neigh | 0.0030222 | 0.0030222 | 0.0030222 | 0.0 | 1.18 Comm | 0.0072935 | 0.0072935 | 0.0072935 | 0.0 | 2.84 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.12 Other | | 0.02377 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 46089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46089 -330.43769 -330.43769 -22.321251 24.260902 -32.583461 -58.641195 -330.43769 0 46100 -330.43771 -330.43771 -16.312581 -41.853725 -8.5491705 1.4651512 -330.43771 0 46200 -330.43772 -330.43772 -1.7817404 -3.0378635 -1.2884163 -1.0189415 -330.43772 0 46300 -330.43772 -330.43772 -0.73105463 -0.93078003 -0.83983556 -0.42254829 -330.43772 0 46400 -330.43772 -330.43772 0.10960951 0.18986362 0.01289234 0.12607258 -330.43772 0 46500 -330.43772 -330.43772 -0.037539133 -0.044757221 -0.046588612 -0.021271566 -330.43772 0 46600 -330.43772 -330.43772 -0.00093922379 -0.00039815262 -0.001606766 -0.0008127528 -330.43772 0 46700 -330.43772 -330.43772 -3.9681658e-06 -1.3572718e-05 -1.1042487e-05 1.2710707e-05 -330.43772 0 46800 -330.43772 -330.43772 -5.9938835e-09 2.6199976e-07 -2.5305081e-07 -2.6930598e-08 -330.43772 0 46869 -330.43772 -330.43772 2.5818639e-09 2.764141e-09 5.6843781e-09 -7.0292726e-10 -330.43772 0 Loop time of 1.08918 on 1 procs for 780 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 = -330.437691387 -330.43772263 -330.43772263 Force two-norm initial, final = 0.090073 1.8939e-11 Force max component initial, final = 0.072605 7.03793e-12 Final line search alpha, max atom move = 1 7.03793e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97362 | 0.97362 | 0.97362 | 0.0 | 89.39 Neigh | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 0.21 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 1.53 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.07 Other | | 0.09576 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46869 -330.44317 -330.44317 -22.088195 25.692089 -33.409232 -58.547443 -330.44317 0 46900 -330.44319 -330.44319 0.13405744 1.3842412 3.8554417 -4.8375106 -330.44319 0 47000 -330.4432 -330.4432 -0.078012055 -0.038356364 -0.0097950476 -0.18588475 -330.4432 0 47100 -330.4432 -330.4432 -0.26017411 -0.50690577 -0.28033036 0.0067138063 -330.4432 0 47200 -330.4432 -330.4432 -0.062902476 -0.10173326 0.0031013311 -0.090075498 -330.4432 0 47300 -330.4432 -330.4432 0.00026299621 0.00027012294 0.00027619487 0.00024267082 -330.4432 0 47400 -330.4432 -330.4432 3.1478214e-05 3.2242106e-05 3.1062263e-05 3.1130272e-05 -330.4432 0 47500 -330.4432 -330.4432 3.7628006e-07 3.4916868e-07 3.8676551e-07 3.9290599e-07 -330.4432 0 47600 -330.4432 -330.4432 -2.3897277e-08 -1.1357017e-07 1.3990215e-07 -9.8023812e-08 -330.4432 0 47612 -330.4432 -330.4432 7.0955328e-08 8.4199099e-08 6.6995759e-08 6.1671126e-08 -330.4432 0 Loop time of 0.913273 on 1 procs for 743 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 = -330.443166147 -330.443197599 -330.443197599 Force two-norm initial, final = 0.0910266 1.65874e-10 Force max component initial, final = 0.0724874 1.0424e-10 Final line search alpha, max atom move = 1 1.0424e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79719 | 0.79719 | 0.79719 | 0.0 | 87.29 Neigh | 0.005003 | 0.005003 | 0.005003 | 0.0 | 0.55 Comm | 0.027882 | 0.027882 | 0.027882 | 0.0 | 3.05 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.0824 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 47612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47612 -330.44867 -330.44867 -22.328143 26.504908 -34.201807 -59.287531 -330.44867 0 47700 -330.4487 -330.4487 -0.90957799 0.28039822 -1.7293691 -1.2797631 -330.4487 0 47800 -330.4487 -330.4487 -0.26271373 -0.014256595 -0.42773941 -0.34614518 -330.4487 0 47900 -330.4487 -330.4487 -0.19452876 -0.23869502 -0.18837984 -0.15651143 -330.4487 0 48000 -330.4487 -330.4487 -0.07071563 -0.14505598 0.0550317 -0.12212261 -330.4487 0 48100 -330.4487 -330.4487 -0.022188081 0.030923951 -0.1039363 0.0064481084 -330.4487 0 48200 -330.4487 -330.4487 0.00022859739 -0.0021390451 0.001650851 0.0011739862 -330.4487 0 48300 -330.4487 -330.4487 -0.0010597782 -0.002898317 -0.0029501432 0.0026691256 -330.4487 0 48400 -330.4487 -330.4487 3.5083034e-06 -3.6451399e-05 1.7801761e-05 2.9174548e-05 -330.4487 0 48500 -330.4487 -330.4487 2.2134845e-08 2.4808222e-07 1.4663635e-07 -3.2831403e-07 -330.4487 0 48593 -330.4487 -330.4487 -7.0504447e-08 -1.1057538e-07 -6.3035483e-08 -3.7902482e-08 -330.4487 0 Loop time of 1.41581 on 1 procs for 981 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 = -330.448666547 -330.448698866 -330.448698866 Force two-norm initial, final = 0.092583 1.64615e-10 Force max component initial, final = 0.0734021 1.36891e-10 Final line search alpha, max atom move = 1 1.36891e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1984 | 1.1984 | 1.1984 | 0.0 | 84.64 Neigh | 0.0041065 | 0.0041065 | 0.0041065 | 0.0 | 0.29 Comm | 0.052069 | 0.052069 | 0.052069 | 0.0 | 3.68 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1602 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 48593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48593 -330.45418 -330.45418 -22.264684 27.859089 -35.180462 -59.47268 -330.45418 0 48600 -330.4542 -330.4542 -13.631539 -0.16767469 -30.123086 -10.603856 -330.4542 0 48700 -330.45421 -330.45421 -0.43296255 -1.5623447 0.57093673 -0.30747967 -330.45421 0 48800 -330.45421 -330.45421 -0.099484343 0.047125328 -0.15134521 -0.19423315 -330.45421 0 48900 -330.45421 -330.45421 0.12018643 0.2838187 0.0079359861 0.068804613 -330.45421 0 49000 -330.45421 -330.45421 0.00093784343 0.00108222 0.0031439496 -0.0014126394 -330.45421 0 49039 -330.45421 -330.45421 0.0088241216 -0.0031539309 -0.0064538802 0.036080176 -330.45421 0 Loop time of 0.409244 on 1 procs for 446 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454175062 -330.454207241 -330.454207241 Force two-norm initial, final = 0.0939342 4.60664e-05 Force max component initial, final = 0.0736297 4.46699e-05 Final line search alpha, max atom move = 1 4.46699e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36179 | 0.36179 | 0.36179 | 0.0 | 88.40 Neigh | 0.0040953 | 0.0040953 | 0.0040953 | 0.0 | 1.00 Comm | 0.0099728 | 0.0099728 | 0.0099728 | 0.0 | 2.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.03284 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 49039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49039 -330.45967 -330.45967 -22.756539 28.463277 -36.161821 -60.571072 -330.45967 0 49100 -330.4597 -330.4597 1.2505146 -1.5623537 0.90273103 4.4111666 -330.4597 0 49200 -330.4597 -330.4597 0.85507398 1.4227947 0.70849895 0.43392826 -330.4597 0 49300 -330.4597 -330.4597 0.55655618 0.46156092 0.9633669 0.24474071 -330.4597 0 49400 -330.4597 -330.4597 -0.23052453 -0.77926387 0.0074337906 0.080256501 -330.4597 0 49500 -330.4597 -330.4597 -0.010147536 -0.020158981 0.047496467 -0.057780093 -330.4597 0 49600 -330.4597 -330.4597 0.014284452 0.015670318 0.017484879 0.0096981588 -330.4597 0 49700 -330.4597 -330.4597 0.00027827523 0.0038547503 0.00021140668 -0.0032313313 -330.4597 0 49760 -330.4597 -330.4597 -5.7358191e-06 9.1959635e-06 -3.3716403e-05 7.3129819e-06 -330.4597 0 Loop time of 0.985982 on 1 procs for 721 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 = -330.459669586 -330.459703635 -330.459703635 Force two-norm initial, final = 0.0958994 4.28047e-07 Force max component initial, final = 0.0749879 9.35546e-08 Final line search alpha, max atom move = 1 9.35546e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79412 | 0.79412 | 0.79412 | 0.0 | 80.54 Neigh | 0.002099 | 0.002099 | 0.002099 | 0.0 | 0.21 Comm | 0.078649 | 0.078649 | 0.078649 | 0.0 | 7.98 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.07 Other | | 0.1103 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 49760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49760 -330.46513 -330.46513 -22.344 29.792123 -36.939077 -59.885046 -330.46513 0 49800 -330.46516 -330.46516 2.210213 2.0420989 2.1014987 2.4870415 -330.46516 0 49900 -330.46516 -330.46516 -1.2710201 -2.3459195 -2.1944786 0.72733787 -330.46516 0 50000 -330.46516 -330.46516 -0.11197484 -0.58795909 0.27464099 -0.022606421 -330.46516 0 50100 -330.46516 -330.46516 0.10777503 0.047170736 0.17446409 0.10169026 -330.46516 0 50200 -330.46516 -330.46516 -0.014978821 -0.022246874 -0.026130362 0.0034407726 -330.46516 0 50300 -330.46516 -330.46516 -0.005447779 0.0029642964 0.0040609395 -0.023368573 -330.46516 0 50400 -330.46516 -330.46516 -0.0096130418 -0.0016550336 -0.0049113589 -0.022272733 -330.46516 0 50500 -330.46516 -330.46516 -0.00092347396 -0.00054996815 -0.0012375078 -0.00098294599 -330.46516 0 50600 -330.46516 -330.46516 3.1110064e-05 5.4018576e-05 1.6855051e-05 2.2456566e-05 -330.46516 0 50700 -330.46516 -330.46516 -3.7174961e-10 2.9176394e-09 -2.6142572e-09 -1.418631e-09 -330.46516 0 50719 -330.46516 -330.46516 -2.6259303e-09 -2.7452696e-09 -1.0361663e-09 -4.0963549e-09 -330.46516 0 Loop time of 0.886894 on 1 procs for 959 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 = -330.465130821 -330.465164187 -330.465164187 Force two-norm initial, final = 0.096252 6.95536e-12 Force max component initial, final = 0.0741369 5.07137e-12 Final line search alpha, max atom move = 1 5.07137e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77884 | 0.77884 | 0.77884 | 0.0 | 87.82 Neigh | 0.0082567 | 0.0082567 | 0.0082567 | 0.0 | 0.93 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 2.55 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.11 Other | | 0.07594 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50719 -330.47054 -330.47054 -22.062104 30.499807 -37.440161 -59.24596 -330.47054 0 50800 -330.47057 -330.47057 -2.2196407 -0.54107289 -3.2166475 -2.9012016 -330.47057 0 50900 -330.47057 -330.47057 0.07657088 0.10169162 0.130554 -0.0025329781 -330.47057 0 51000 -330.47057 -330.47057 0.013143196 0.023151324 -0.019845861 0.036124125 -330.47057 0 51100 -330.47057 -330.47057 -0.0043275225 -0.0038334371 -0.00064458825 -0.0085045421 -330.47057 0 51200 -330.47057 -330.47057 -0.0010651515 -0.0012509608 -0.0010545761 -0.00088991777 -330.47057 0 51300 -330.47057 -330.47057 -2.1999878e-06 -1.2225772e-05 -1.9775752e-06 7.6033839e-06 -330.47057 0 51400 -330.47057 -330.47057 -1.1094775e-07 9.1861289e-08 -5.7494495e-07 1.502404e-07 -330.47057 0 51459 -330.47057 -330.47057 -4.46659e-09 1.4407518e-08 -1.040977e-08 -1.7397518e-08 -330.47057 0 Loop time of 0.938921 on 1 procs for 740 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 = -330.470536478 -330.47056887 -330.47056887 Force two-norm initial, final = 0.0962435 4.55159e-11 Force max component initial, final = 0.073344 2.1538e-11 Final line search alpha, max atom move = 1 2.1538e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79135 | 0.79135 | 0.79135 | 0.0 | 84.28 Neigh | 0.027437 | 0.027437 | 0.027437 | 0.0 | 2.92 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.09302 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51459 -330.47586 -330.47586 -21.973528 31.110458 -38.250157 -58.780885 -330.47586 0 51500 -330.47589 -330.47589 -0.17636595 -1.4124957 -3.5162472 4.3996451 -330.47589 0 51600 -330.47589 -330.47589 -0.63029397 -1.8163741 -1.1062125 1.0317047 -330.47589 0 51700 -330.47589 -330.47589 0.10103625 0.10527921 0.074815634 0.12301393 -330.47589 0 51800 -330.47589 -330.47589 -0.047238045 -0.041042422 -0.088141818 -0.012529894 -330.47589 0 51900 -330.47589 -330.47589 -0.025293301 -0.030707228 -0.033790739 -0.011381935 -330.47589 0 51936 -330.47589 -330.47589 -0.010339255 -0.016620665 -0.0081541804 -0.0062429203 -330.47589 0 Loop time of 0.86029 on 1 procs for 477 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475859823 -330.475892306 -330.475892306 Force two-norm initial, final = 0.0965638 2.43567e-05 Force max component initial, final = 0.0727667 2.05737e-05 Final line search alpha, max atom move = 1 2.05737e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70709 | 0.70709 | 0.70709 | 0.0 | 82.19 Neigh | 0.0058954 | 0.0058954 | 0.0058954 | 0.0 | 0.69 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.016688 | 0.016688 | 0.016688 | 0.0 | 1.94 Other | | 0.1058 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51936 -330.48108 -330.48108 -21.041185 32.160465 -38.72599 -56.558031 -330.48108 0 52000 -330.48111 -330.48111 0.88438928 2.3089486 0.45688746 -0.11266824 -330.48111 0 52100 -330.48111 -330.48111 0.34074543 0.10389053 0.59356152 0.32478425 -330.48111 0 52198 -330.48111 -330.48111 -0.0066091223 -0.031720404 -0.02264378 0.034536817 -330.48111 0 Loop time of 0.456442 on 1 procs for 262 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 = -330.481080689 -330.481111107 -330.481111107 Force two-norm initial, final = 0.095199 8.47857e-05 Force max component initial, final = 0.0700135 4.27545e-05 Final line search alpha, max atom move = 1 4.27545e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38382 | 0.38382 | 0.38382 | 0.0 | 84.09 Neigh | 0.0064368 | 0.0064368 | 0.0064368 | 0.0 | 1.41 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 5.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.04267 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 52198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52198 -330.48617 -330.48617 -20.442148 32.543647 -38.961308 -54.908783 -330.48617 0 52200 -330.48617 -330.48617 -3.659111 -4.1217853 -6.7614672 -0.094080334 -330.48617 0 52300 -330.4862 -330.4862 -0.36275836 -0.71630138 0.14432926 -0.51630297 -330.4862 0 52400 -330.4862 -330.4862 -0.64522346 -0.39708687 -0.66271285 -0.87587066 -330.4862 0 52500 -330.4862 -330.4862 -0.4004492 -0.53569702 -0.41882512 -0.24682545 -330.4862 0 52600 -330.4862 -330.4862 -0.19868368 -0.45731698 -0.11448525 -0.02424882 -330.4862 0 52700 -330.4862 -330.4862 -0.0028673013 -0.0030125402 -0.012202814 0.0066134504 -330.4862 0 52800 -330.4862 -330.4862 0.0047278617 0.012439094 0.022249228 -0.020504737 -330.4862 0 52900 -330.4862 -330.4862 8.7682306e-05 0.00025907 0.00034200492 -0.000338028 -330.4862 0 53000 -330.4862 -330.4862 -2.7611421e-08 -2.7326777e-07 2.0020707e-07 -9.7735614e-09 -330.4862 0 53029 -330.4862 -330.4862 2.4531557e-08 -1.5636813e-08 -1.3432744e-09 9.0574757e-08 -330.4862 0 Loop time of 0.988217 on 1 procs for 831 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 = -330.486169787 -330.486198629 -330.486198629 Force two-norm initial, final = 0.0939436 1.41279e-10 Force max component initial, final = 0.0679705 1.12124e-10 Final line search alpha, max atom move = 1 1.12124e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87052 | 0.87052 | 0.87052 | 0.0 | 88.09 Neigh | 0.0050199 | 0.0050199 | 0.0050199 | 0.0 | 0.51 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 2.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.08986 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 53029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53029 -330.4911 -330.4911 -19.107551 33.714461 -39.245428 -51.791685 -330.4911 0 53100 -330.49113 -330.49113 -0.26736213 -1.3278834 0.2592121 0.26658493 -330.49113 0 53200 -330.49113 -330.49113 0.12694078 0.029459247 0.15964245 0.19172063 -330.49113 0 53300 -330.49113 -330.49113 0.25287809 0.2647856 0.15717565 0.33667303 -330.49113 0 53400 -330.49113 -330.49113 -0.04489837 -0.053266171 -0.052322477 -0.029106462 -330.49113 0 53500 -330.49113 -330.49113 0.00027411479 1.2898695e-05 0.0034660209 -0.0026565753 -330.49113 0 53600 -330.49113 -330.49113 0.0030864227 0.0029004022 0.003765409 0.002593457 -330.49113 0 53700 -330.49113 -330.49113 0.00023265896 0.00020723127 0.00028837198 0.00020237362 -330.49113 0 53774 -330.49113 -330.49113 -1.9777475e-06 -7.9393331e-06 4.1927903e-06 -2.1866996e-06 -330.49113 0 Loop time of 0.922359 on 1 procs for 745 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 = -330.491102288 -330.491128131 -330.491128131 Force two-norm initial, final = 0.0918573 1.17583e-08 Force max component initial, final = 0.0641107 9.82702e-09 Final line search alpha, max atom move = 1 9.82702e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79936 | 0.79936 | 0.79936 | 0.0 | 86.66 Neigh | 0.0064948 | 0.0064948 | 0.0064948 | 0.0 | 0.70 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 3.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.07981 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53774 -330.49585 -330.49585 -18.661395 34.035767 -39.585346 -50.434605 -330.49585 0 53800 -330.49587 -330.49587 1.7262709 2.5716744 1.0344526 1.5726858 -330.49587 0 53900 -330.49587 -330.49587 -0.5092768 0.1002327 -1.1152352 -0.51282788 -330.49587 0 54000 -330.49587 -330.49587 0.54802416 1.8956005 -0.67326182 0.42173378 -330.49587 0 54100 -330.49587 -330.49587 0.064208779 0.037517819 0.051849691 0.10325883 -330.49587 0 54200 -330.49587 -330.49587 -0.020548517 -0.051749736 0.023317307 -0.03321312 -330.49587 0 54300 -330.49587 -330.49587 -0.00013571789 0.0015684613 -0.002378843 0.00040322801 -330.49587 0 54334 -330.49587 -330.49587 0.00020672592 0.00036693713 -0.00017130286 0.00042454348 -330.49587 0 Loop time of 0.70996 on 1 procs for 560 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 = -330.495848806 -330.495873352 -330.495873352 Force two-norm initial, final = 0.0910278 7.37077e-07 Force max component initial, final = 0.0624297 5.25529e-07 Final line search alpha, max atom move = 1 5.25529e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60044 | 0.60044 | 0.60044 | 0.0 | 84.57 Neigh | 0.0063789 | 0.0063789 | 0.0063789 | 0.0 | 0.90 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.08691 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 54334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54334 -330.50038 -330.50038 -17.339844 35.165079 -40.119669 -47.064944 -330.50038 0 54400 -330.5004 -330.5004 -1.4107109 -0.31726033 -5.0350811 1.1202088 -330.5004 0 54500 -330.5004 -330.5004 -0.11568639 -0.43351939 0.20966038 -0.12320017 -330.5004 0 54600 -330.5004 -330.5004 -0.11075816 0.022873071 -0.30160196 -0.053545599 -330.5004 0 54700 -330.5004 -330.5004 -0.21859856 -0.61046381 -0.020804076 -0.024527803 -330.5004 0 54800 -330.5004 -330.5004 -0.12636196 0.12919711 -0.26857261 -0.23971038 -330.5004 0 54900 -330.5004 -330.5004 -0.025854217 -0.034191231 -0.025591398 -0.017780021 -330.5004 0 55000 -330.5004 -330.5004 -0.027415424 -0.053765209 0.0034052538 -0.031886316 -330.5004 0 55100 -330.5004 -330.5004 -0.008934638 -0.0035579822 -0.0062613216 -0.01698461 -330.5004 0 55200 -330.5004 -330.5004 -1.5500862e-06 -1.3278209e-05 1.5784054e-05 -7.1561031e-06 -330.5004 0 55226 -330.5004 -330.5004 1.3394799e-07 -1.0741663e-06 3.9433157e-07 1.0816787e-06 -330.5004 0 Loop time of 1.41858 on 1 procs for 892 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 = -330.50038165 -330.500403343 -330.500403343 Force two-norm initial, final = 0.0891111 2.83998e-09 Force max component initial, final = 0.0582577 1.33895e-09 Final line search alpha, max atom move = 1 1.33895e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 90.30 Neigh | 0.0083184 | 0.0083184 | 0.0083184 | 0.0 | 0.59 Comm | 0.021918 | 0.021918 | 0.021918 | 0.0 | 1.55 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1062 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 55226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55226 -330.50467 -330.50467 -16.925125 35.286746 -40.511006 -45.551115 -330.50467 0 55300 -330.50469 -330.50469 -0.84629106 -0.94455777 -0.549865 -1.0444504 -330.50469 0 55400 -330.50469 -330.50469 -0.31732338 -0.10791283 -0.44964311 -0.39441421 -330.50469 0 55500 -330.50469 -330.50469 -0.53153488 -0.0082623267 -0.54056437 -1.0457779 -330.50469 0 55600 -330.50469 -330.50469 -0.32003064 -0.76269525 -0.85729306 0.6598964 -330.50469 0 55700 -330.50469 -330.50469 0.027141458 0.040637974 0.045074846 -0.0042884475 -330.50469 0 55749 -330.50469 -330.50469 -0.013845837 -0.015085213 -0.019525546 -0.0069267505 -330.50469 0 Loop time of 0.388568 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504671017 -330.504691478 -330.504691478 Force two-norm initial, final = 0.0881772 3.57183e-05 Force max component initial, final = 0.056383 2.41692e-05 Final line search alpha, max atom move = 1 2.41692e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33562 | 0.33562 | 0.33562 | 0.0 | 86.37 Neigh | 0.0054653 | 0.0054653 | 0.0054653 | 0.0 | 1.41 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 2.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.13 Other | | 0.03558 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55749 -330.50869 -330.50869 -15.492133 36.414831 -40.95601 -41.935221 -330.50869 0 55800 -330.5087 -330.5087 0.5748646 0.098034958 1.0959391 0.53061975 -330.5087 0 55900 -330.5087 -330.5087 -0.0037468166 0.11175329 0.045733214 -0.16872695 -330.5087 0 56000 -330.5087 -330.5087 0.015016633 -0.077151709 0.056504122 0.065697486 -330.5087 0 56100 -330.5087 -330.5087 0.014752274 0.0093949529 0.012008363 0.022853506 -330.5087 0 56200 -330.5087 -330.5087 -0.00053720245 -0.001229445 -0.00024381115 -0.00013835116 -330.5087 0 56300 -330.5087 -330.5087 -0.00011857624 -0.00030335267 -0.00022631763 0.00017394156 -330.5087 0 56400 -330.5087 -330.5087 5.3559368e-06 -2.0928084e-06 1.4043156e-05 4.1174632e-06 -330.5087 0 56429 -330.5087 -330.5087 -1.2115021e-07 -2.2427603e-07 -8.0236367e-08 -5.8938224e-08 -330.5087 0 Loop time of 0.743205 on 1 procs for 680 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 = -330.508686032 -330.508703677 -330.508703677 Force two-norm initial, final = 0.0862825 8.60665e-10 Force max component initial, final = 0.0519065 2.77584e-10 Final line search alpha, max atom move = 1 2.77584e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67825 | 0.67825 | 0.67825 | 0.0 | 91.26 Neigh | 0.0039604 | 0.0039604 | 0.0039604 | 0.0 | 0.53 Comm | 0.01415 | 0.01415 | 0.01415 | 0.0 | 1.90 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.08 Other | | 0.0461 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 56429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56429 -330.51239 -330.51239 -15.313862 36.445262 -41.715599 -40.67125 -330.51239 0 56500 -330.51241 -330.51241 0.80191084 -0.48350675 1.8212683 1.067971 -330.51241 0 56600 -330.51241 -330.51241 0.057979171 0.29178734 -0.12623846 0.008388637 -330.51241 0 56700 -330.51241 -330.51241 0.064347419 0.15375195 0.11156665 -0.072276341 -330.51241 0 56800 -330.51241 -330.51241 -0.030287031 0.17162588 0.0073231757 -0.26981014 -330.51241 0 56900 -330.51241 -330.51241 -0.0018748475 -0.0027592474 -0.0011164118 -0.0017488832 -330.51241 0 57000 -330.51241 -330.51241 -3.1769922e-05 -0.00023849486 -8.0826035e-05 0.00022401113 -330.51241 0 57100 -330.51241 -330.51241 -2.2006968e-07 3.2057486e-06 -1.5952621e-06 -2.2706955e-06 -330.51241 0 57200 -330.51241 -330.51241 -8.8392252e-08 -7.6451676e-08 1.3327135e-08 -2.0205221e-07 -330.51241 0 57229 -330.51241 -330.51241 5.4937041e-09 8.4144751e-09 4.6136931e-09 3.4529441e-09 -330.51241 0 Loop time of 0.601048 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51239465 -330.51241178 -330.51241178 Force two-norm initial, final = 0.0858958 1.40485e-11 Force max component initial, final = 0.0516341 1.04144e-11 Final line search alpha, max atom move = 1 1.04144e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52217 | 0.52217 | 0.52217 | 0.0 | 86.88 Neigh | 0.0043421 | 0.0043421 | 0.0043421 | 0.0 | 0.72 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 2.91 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.13 Other | | 0.05614 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 57229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57229 -330.51577 -330.51577 -12.801426 37.579749 -41.136859 -34.847168 -330.51577 0 57300 -330.51578 -330.51578 -4.3623344 -7.1828184 -2.4547489 -3.449436 -330.51578 0 57400 -330.51578 -330.51578 -0.01911304 -0.14542928 0.37405235 -0.28596219 -330.51578 0 57500 -330.51578 -330.51578 -0.022793096 -0.058406694 -0.031803875 0.02183128 -330.51578 0 57600 -330.51578 -330.51578 -0.020968068 -0.020372779 -0.022269079 -0.020262345 -330.51578 0 57700 -330.51578 -330.51578 -0.002246607 -0.0092624098 0.0013908361 0.0011317527 -330.51578 0 57704 -330.51578 -330.51578 -0.004183449 -0.0035069275 -0.0058037901 -0.0032396296 -330.51578 0 Loop time of 0.370068 on 1 procs for 475 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 = -330.51576759 -330.515781065 -330.515781065 Force two-norm initial, final = 0.0819875 1.25366e-05 Force max component initial, final = 0.0509171 7.18386e-06 Final line search alpha, max atom move = 1 7.18386e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3189 | 0.3189 | 0.3189 | 0.0 | 86.17 Neigh | 0.0050304 | 0.0050304 | 0.0050304 | 0.0 | 1.36 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 2.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03493 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 57704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57704 -330.51877 -330.51877 -11.496214 37.848314 -41.2551 -31.081858 -330.51877 0 57800 -330.51879 -330.51879 0.59508011 -0.3956677 1.835204 0.34570403 -330.51879 0 57900 -330.51879 -330.51879 -0.79196775 -0.93336669 -0.9691289 -0.47340765 -330.51879 0 58000 -330.51879 -330.51879 -0.020727092 -0.028466671 -0.021193252 -0.012521354 -330.51879 0 58100 -330.51879 -330.51879 -0.0020107252 -0.00689772 0.0007095861 0.00015595833 -330.51879 0 58200 -330.51879 -330.51879 -0.00029379455 0.00014976664 -0.00089674032 -0.00013440999 -330.51879 0 58300 -330.51879 -330.51879 -2.6778965e-06 -8.3795249e-06 1.1301623e-06 -7.84327e-07 -330.51879 0 58400 -330.51879 -330.51879 -8.2171432e-07 1.662571e-06 -1.5128838e-06 -2.6148301e-06 -330.51879 0 58500 -330.51879 -330.51879 -7.8887537e-08 -1.5349533e-07 4.7342475e-08 -1.3050976e-07 -330.51879 0 58543 -330.51879 -330.51879 6.592361e-09 8.2662767e-08 4.3981428e-08 -1.0686711e-07 -330.51879 0 Loop time of 0.796963 on 1 procs for 839 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 = -330.518774136 -330.518785485 -330.518785485 Force two-norm initial, final = 0.0797927 1.94046e-10 Force max component initial, final = 0.0510629 1.32276e-10 Final line search alpha, max atom move = 1 1.32276e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7158 | 0.7158 | 0.7158 | 0.0 | 89.82 Neigh | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.17 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 2.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.06064 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 58543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58543 -330.52138 -330.52138 -10.627152 38.413548 -41.893983 -28.40102 -330.52138 0 58600 -330.52139 -330.52139 0.55987968 0.3549914 -0.7911418 2.1157894 -330.52139 0 58700 -330.52139 -330.52139 -0.11021137 -0.10430561 -0.090343582 -0.13598491 -330.52139 0 58800 -330.52139 -330.52139 0.021608628 0.013096021 0.0070335698 0.044696293 -330.52139 0 58900 -330.52139 -330.52139 -0.0015823483 -0.0015239079 -0.0012190558 -0.0020040811 -330.52139 0 59000 -330.52139 -330.52139 -0.00045432711 -0.00054415486 -0.00067055075 -0.00014827574 -330.52139 0 59100 -330.52139 -330.52139 2.4575636e-08 3.6918209e-07 -2.9403201e-07 -1.4231729e-09 -330.52139 0 59200 -330.52139 -330.52139 -1.5526857e-08 -2.827293e-08 -1.9695211e-08 1.3875693e-09 -330.52139 0 59271 -330.52139 -330.52139 2.3178335e-09 2.7988332e-09 2.8714028e-09 1.2832643e-09 -330.52139 0 Loop time of 0.645786 on 1 procs for 728 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 = -330.521380303 -330.521391234 -330.521391234 Force two-norm initial, final = 0.0791503 6.85306e-12 Force max component initial, final = 0.0518533 3.55414e-12 Final line search alpha, max atom move = 1 3.55414e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57795 | 0.57795 | 0.57795 | 0.0 | 89.50 Neigh | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.21 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.37 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.05025 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 59271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59271 -330.52356 -330.52356 -8.0509736 39.142 -41.167858 -22.127063 -330.52356 0 59300 -330.52357 -330.52357 1.136864 4.0896113 -0.11230506 -0.56671411 -330.52357 0 59400 -330.52357 -330.52357 0.33465551 0.7413637 0.50964367 -0.24704083 -330.52357 0 59500 -330.52357 -330.52357 0.4019476 0.83528502 0.38895381 -0.018396029 -330.52357 0 59600 -330.52357 -330.52357 0.045301565 0.10015568 -0.030610568 0.066359584 -330.52357 0 59700 -330.52357 -330.52357 -0.0036954198 -0.0025344232 -0.0024052894 -0.0061465467 -330.52357 0 59800 -330.52357 -330.52357 -0.00012527966 -0.00010500476 -2.3593016e-06 -0.00026847493 -330.52357 0 59900 -330.52357 -330.52357 -2.5097377e-07 -6.4528894e-07 1.9814289e-07 -3.0577527e-07 -330.52357 0 59968 -330.52357 -330.52357 -5.8643958e-09 -3.0737416e-08 9.7341479e-09 3.4100806e-09 -330.52357 0 Loop time of 0.51726 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52356126 -330.523569095 -330.523569095 Force two-norm initial, final = 0.0757743 1.10691e-10 Force max component initial, final = 0.0509541 3.80416e-11 Final line search alpha, max atom move = 1 3.80416e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45274 | 0.45274 | 0.45274 | 0.0 | 87.53 Neigh | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.17 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.81 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04833 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 59968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59968 -330.52528 -330.52528 -6.5427602 39.263442 -41.15243 -17.739292 -330.52528 0 60000 -330.52529 -330.52529 -0.86395293 -0.42571956 -1.5776619 -0.58847737 -330.52529 0 60100 -330.52529 -330.52529 -0.19367062 -0.011102727 0.15051039 -0.72041953 -330.52529 0 60200 -330.52529 -330.52529 -0.013847917 -0.028650214 0.0016033697 -0.014496907 -330.52529 0 60300 -330.52529 -330.52529 -0.0041406053 -0.0077983599 -0.00097579649 -0.0036476594 -330.52529 0 60400 -330.52529 -330.52529 -0.0062962925 -0.0085557779 -0.004668821 -0.0056642786 -330.52529 0 60500 -330.52529 -330.52529 -1.227748e-05 -0.00011479089 0.00024711955 -0.0001691611 -330.52529 0 60596 -330.52529 -330.52529 -1.554347e-06 -5.3644442e-06 -2.3487127e-06 3.0501157e-06 -330.52529 0 Loop time of 0.457317 on 1 procs for 628 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 = -330.525283239 -330.525289732 -330.525289732 Force two-norm initial, final = 0.0739768 1.66839e-08 Force max component initial, final = 0.0509347 6.63918e-09 Final line search alpha, max atom move = 1 6.63918e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40246 | 0.40246 | 0.40246 | 0.0 | 88.01 Neigh | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.30 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.74 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.12 Other | | 0.04031 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 60596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60596 -330.52652 -330.52652 -5.0538872 39.625009 -41.260333 -13.526337 -330.52652 0 60600 -330.52652 -330.52652 -21.573951 -25.35416 -19.391731 -19.97596 -330.52652 0 60700 -330.52652 -330.52652 -0.0032805637 0.10541243 -0.40254955 0.28729542 -330.52652 0 60800 -330.52652 -330.52652 -0.10065003 -0.03590133 -0.18885872 -0.077190025 -330.52652 0 60900 -330.52652 -330.52652 -0.0039742281 -0.0041909572 0.0078416047 -0.015573332 -330.52652 0 61000 -330.52652 -330.52652 0.0030690689 0.0045869613 0.02423816 -0.019617915 -330.52652 0 61100 -330.52652 -330.52652 0.00079029967 0.00047752898 0.0010855958 0.00080777421 -330.52652 0 61200 -330.52652 -330.52652 1.6354132e-05 3.0070757e-06 2.7778778e-05 1.8276541e-05 -330.52652 0 61300 -330.52652 -330.52652 9.6964612e-10 2.3078743e-07 -1.5715944e-07 -7.0719054e-08 -330.52652 0 61384 -330.52652 -330.52652 4.478772e-09 3.413101e-08 1.9446248e-08 -4.0140942e-08 -330.52652 0 Loop time of 0.711507 on 1 procs for 788 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526518548 -330.526523657 -330.526523657 Force two-norm initial, final = 0.0729004 6.98926e-11 Force max component initial, final = 0.051068 4.96828e-11 Final line search alpha, max atom move = 1 4.96828e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61011 | 0.61011 | 0.61011 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032622 | 0.032622 | 0.032622 | 0.0 | 4.58 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.0679 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 61384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61384 -330.52724 -330.52724 -2.2882524 40.088667 -40.3804 -6.573024 -330.52724 0 61400 -330.52724 -330.52724 0.55552794 0.17133005 1.7473684 -0.25211459 -330.52724 0 61500 -330.52724 -330.52724 0.5239715 0.22610837 1.1197569 0.22604921 -330.52724 0 61600 -330.52725 -330.52725 0.20047928 0.56018434 0.072256885 -0.031003373 -330.52725 0 61700 -330.52725 -330.52725 0.12505191 0.099960711 0.21270901 0.062486023 -330.52725 0 61793 -330.52725 -330.52725 0.0036960796 -0.01681652 0.01039376 0.017510999 -330.52725 0 Loop time of 0.385396 on 1 procs for 409 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 = -330.527240629 -330.52724512 -330.52724512 Force two-norm initial, final = 0.0709975 3.74813e-05 Force max component initial, final = 0.0499786 2.16733e-05 Final line search alpha, max atom move = 1 2.16733e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29295 | 0.29295 | 0.29295 | 0.0 | 76.01 Neigh | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.52 Comm | 0.028748 | 0.028748 | 0.028748 | 0.0 | 7.46 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.10 Other | | 0.06122 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61793 -330.52743 -330.52743 -0.35011717 40.164334 -40.096226 -1.11846 -330.52743 0 61800 -330.52743 -330.52743 -0.24006741 0.32176569 -0.22681523 -0.81515271 -330.52743 0 61900 -330.52743 -330.52743 0.075859422 0.0052215772 -0.18510025 0.40745694 -330.52743 0 62000 -330.52743 -330.52743 0.0039338296 0.0015223962 0.0077566748 0.0025224177 -330.52743 0 62100 -330.52743 -330.52743 0.00422956 0.010020282 -0.0040688038 0.0067372015 -330.52743 0 62200 -330.52743 -330.52743 -9.0574105e-05 -8.7587606e-05 -8.9598681e-05 -9.4536027e-05 -330.52743 0 62300 -330.52743 -330.52743 -4.9228356e-07 -3.7075185e-07 -3.5961985e-07 -7.4647897e-07 -330.52743 0 62374 -330.52743 -330.52743 1.439895e-08 1.3914611e-08 -1.9155851e-09 3.1197823e-08 -330.52743 0 Loop time of 0.929209 on 1 procs for 581 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 = -330.527427643 -330.527431492 -330.527431492 Force two-norm initial, final = 0.0703164 4.44765e-11 Force max component initial, final = 0.0497111 3.86133e-11 Final line search alpha, max atom move = 1 3.86133e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71215 | 0.71215 | 0.71215 | 0.0 | 76.64 Neigh | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.11 Comm | 0.053484 | 0.053484 | 0.053484 | 0.0 | 5.76 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.07 Other | | 0.1618 | | | 17.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 62374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62374 -330.52716 -330.52716 0.97492116 -37.992374 38.229005 2.6881316 -330.52716 0 62400 -330.52716 -330.52716 -0.001423855 0.042890745 -0.065473492 0.018311182 -330.52716 0 62500 -330.52716 -330.52716 0.79684908 0.6916624 0.84895872 0.84992613 -330.52716 0 62600 -330.52716 -330.52716 0.050083874 0.079973903 -0.069250527 0.13952825 -330.52716 0 62700 -330.52716 -330.52716 0.00022908794 0.00040429642 -0.00016813868 0.00045110608 -330.52716 0 62800 -330.52716 -330.52716 9.6408061e-06 1.1377851e-05 7.652408e-06 9.8921594e-06 -330.52716 0 62859 -330.52716 -330.52716 2.6924726e-08 7.6787642e-08 5.6318592e-08 -5.2332056e-08 -330.52716 0 Loop time of 0.802936 on 1 procs for 485 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 = -330.527161307 -330.527164964 -330.527164964 Force two-norm initial, final = 0.0668818 2.17483e-10 Force max component initial, final = 0.0473157 9.50446e-11 Final line search alpha, max atom move = 1 9.50446e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69473 | 0.69473 | 0.69473 | 0.0 | 86.52 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.08 Comm | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.43 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.09544 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 62859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62859 -330.52636 -330.52636 2.2981689 -38.284527 38.367954 6.8110803 -330.52636 0 62900 -330.52637 -330.52637 0.11388772 -0.13199826 0.1056793 0.36798212 -330.52637 0 63000 -330.52637 -330.52637 0.15166866 -0.11303686 0.79750334 -0.22946052 -330.52637 0 63100 -330.52637 -330.52637 -0.0027786709 0.0010367293 -0.0029411818 -0.0064315603 -330.52637 0 63192 -330.52637 -330.52637 -9.6207663e-05 -1.3971267e-05 -0.00023278188 -4.1869837e-05 -330.52637 0 Loop time of 0.551762 on 1 procs for 333 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 = -330.526364866 -330.526368666 -330.526368666 Force two-norm initial, final = 0.0677068 3.41032e-07 Force max component initial, final = 0.0474877 2.88098e-07 Final line search alpha, max atom move = 1 2.88098e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51519 | 0.51519 | 0.51519 | 0.0 | 93.37 Neigh | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.18 Comm | 0.0079651 | 0.0079651 | 0.0079651 | 0.0 | 1.44 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.02716 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 63192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63192 -330.52507 -330.52507 3.434185 -38.474124 38.434141 10.342538 -330.52507 0 63200 -330.52507 -330.52507 0.51521512 0.60353693 0.88839644 0.053711998 -330.52507 0 63300 -330.52507 -330.52507 0.25922116 0.60429285 0.072761499 0.10060912 -330.52507 0 63400 -330.52507 -330.52507 0.20558932 0.28353526 0.35807376 -0.024841056 -330.52507 0 63500 -330.52507 -330.52507 0.044642423 0.016378245 0.041937323 0.075611701 -330.52507 0 63600 -330.52507 -330.52507 -0.001603907 0.015556624 -0.010812604 -0.0095557407 -330.52507 0 63700 -330.52507 -330.52507 -0.0010376225 -0.0028861393 -0.0031550545 0.0029283262 -330.52507 0 63800 -330.52507 -330.52507 -0.00072668899 -0.00076716948 -0.0008393422 -0.00057355528 -330.52507 0 63814 -330.52507 -330.52507 -5.8364852e-05 0.00015475544 0.00019395802 -0.00052380801 -330.52507 0 Loop time of 1.03796 on 1 procs for 622 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 = -330.525066898 -330.525071297 -330.525071297 Force two-norm initial, final = 0.0686553 7.68188e-07 Force max component initial, final = 0.0476193 6.48311e-07 Final line search alpha, max atom move = 1 6.48311e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88218 | 0.88218 | 0.88218 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 2.61 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.01685 | 0.01685 | 0.01685 | 0.0 | 1.62 Other | | 0.1117 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63814 -330.52329 -330.52329 4.658566 -38.482507 38.328959 14.129246 -330.52329 0 63900 -330.5233 -330.5233 0.029239473 0.030986326 0.033598183 0.023133911 -330.5233 0 64000 -330.5233 -330.5233 -0.15000986 -0.30345914 -0.065851829 -0.080718596 -330.5233 0 64100 -330.5233 -330.5233 -0.025166603 0.0035751428 -0.066969772 -0.012105179 -330.5233 0 64200 -330.5233 -330.5233 -0.072995794 -0.043957945 -0.09521259 -0.079816846 -330.5233 0 64300 -330.5233 -330.5233 -0.0016224334 -0.0017497757 -0.0025714063 -0.00054611818 -330.5233 0 64400 -330.5233 -330.5233 -0.00022241108 -0.00010419861 -0.00035384429 -0.00020919033 -330.5233 0 64500 -330.5233 -330.5233 -0.00024972315 -0.00068534515 0.00017635231 -0.0002401766 -330.5233 0 64577 -330.5233 -330.5233 2.3809486e-05 8.3420067e-06 4.0143869e-05 2.2942583e-05 -330.5233 0 Loop time of 1.2447 on 1 procs for 763 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 = -330.523290367 -330.52329552 -330.52329552 Force two-norm initial, final = 0.0696583 9.88277e-08 Force max component initial, final = 0.0476298 4.96838e-08 Final line search alpha, max atom move = 1 4.96838e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 84.65 Neigh | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.08 Comm | 0.046851 | 0.046851 | 0.046851 | 0.0 | 3.76 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1422 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 64577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64577 -330.52106 -330.52106 6.6918108 -38.43439 39.066355 19.443467 -330.52106 0 64600 -330.52107 -330.52107 -0.62046217 -1.1610496 -0.43396446 -0.26637248 -330.52107 0 64700 -330.52107 -330.52107 0.034561233 -0.21016555 0.37138677 -0.05753752 -330.52107 0 64800 -330.52107 -330.52107 0.042703694 -0.06029622 0.031167423 0.15723988 -330.52107 0 64900 -330.52107 -330.52107 0.018640883 0.15309184 -0.064230918 -0.032938276 -330.52107 0 65000 -330.52107 -330.52107 -1.0182983e-05 -4.5157705e-05 0.00025749921 -0.00024289046 -330.52107 0 65033 -330.52107 -330.52107 6.792198e-05 2.5519365e-05 3.1749162e-05 0.00014649741 -330.52107 0 Loop time of 0.543604 on 1 procs for 456 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 = -330.521060608 -330.521067578 -330.521067578 Force two-norm initial, final = 0.0722949 1.88526e-07 Force max component initial, final = 0.0483526 1.81318e-07 Final line search alpha, max atom move = 1 1.81318e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47024 | 0.47024 | 0.47024 | 0.0 | 86.50 Neigh | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 4.77 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.0462 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 65033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65033 -330.5184 -330.5184 7.29633 -38.324805 38.493301 21.720494 -330.5184 0 65100 -330.51841 -330.51841 0.36782964 0.091496469 0.65809408 0.35389837 -330.51841 0 65200 -330.51841 -330.51841 0.1346026 0.2299469 0.12552191 0.04833898 -330.51841 0 65300 -330.51841 -330.51841 0.081865572 0.13786544 0.10373643 0.0039948467 -330.51841 0 65400 -330.51841 -330.51841 -0.12753767 0.0011373272 -0.26906956 -0.11468078 -330.51841 0 65500 -330.51841 -330.51841 -0.13216319 -0.18197077 -0.04604209 -0.16847672 -330.51841 0 65591 -330.51841 -330.51841 0.0018040776 0.0018456701 0.0020421476 0.0015244151 -330.51841 0 Loop time of 0.407626 on 1 procs for 558 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51840407 -330.518411904 -330.518411904 Force two-norm initial, final = 0.0727943 5.13033e-06 Force max component initial, final = 0.0476436 2.52749e-06 Final line search alpha, max atom move = 1 2.52749e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35696 | 0.35696 | 0.35696 | 0.0 | 87.57 Neigh | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.32 Comm | 0.011418 | 0.011418 | 0.011418 | 0.0 | 2.80 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03734 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 65591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65591 -330.51535 -330.51535 8.7913473 -38.158584 38.677637 25.854989 -330.51535 0 65600 -330.51536 -330.51536 -0.96382268 -0.69725603 -1.6195313 -0.57468076 -330.51536 0 65700 -330.51536 -330.51536 0.041538609 0.021878195 0.033111135 0.069626497 -330.51536 0 65800 -330.51536 -330.51536 0.12810468 0.14893337 0.10565327 0.12972739 -330.51536 0 65900 -330.51536 -330.51536 0.015303279 0.012791782 -0.00081237578 0.033930432 -330.51536 0 66000 -330.51536 -330.51536 -0.032853599 -0.059313189 0.018378681 -0.05762629 -330.51536 0 66052 -330.51536 -330.51536 0.0070349405 0.0089682369 0.0031027411 0.0090338436 -330.51536 0 Loop time of 0.377526 on 1 procs for 461 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 = -330.515351412 -330.515361116 -330.515361116 Force two-norm initial, final = 0.0750144 1.65323e-05 Force max component initial, final = 0.047872 1.11812e-05 Final line search alpha, max atom move = 1 1.11812e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31537 | 0.31537 | 0.31537 | 0.0 | 83.54 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 2.65 Comm | 0.010379 | 0.010379 | 0.010379 | 0.0 | 2.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.13 Other | | 0.04119 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 66052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66052 -330.51192 -330.51192 10.169034 -37.948493 38.914991 29.540604 -330.51192 0 66100 -330.51194 -330.51194 0.39846655 1.4411855 0.40522872 -0.65101458 -330.51194 0 66200 -330.51194 -330.51194 -0.28188251 -0.10294931 -0.077711891 -0.66498631 -330.51194 0 66300 -330.51194 -330.51194 -0.15169001 -0.11736031 -0.0088486642 -0.32886104 -330.51194 0 66400 -330.51194 -330.51194 -0.05192556 0.02742774 -0.1300143 -0.053190117 -330.51194 0 66500 -330.51194 -330.51194 -0.00019903649 -0.00048345895 0.00012225578 -0.00023590632 -330.51194 0 66600 -330.51194 -330.51194 3.8476381e-07 3.6218869e-07 4.5581418e-07 3.3628855e-07 -330.51194 0 66700 -330.51194 -330.51194 3.4578215e-09 4.5480979e-09 -1.5150731e-08 2.0976097e-08 -330.51194 0 66714 -330.51194 -330.51194 2.8961885e-09 9.0348257e-10 1.7743348e-10 7.6076495e-09 -330.51194 0 Loop time of 0.67689 on 1 procs for 662 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 = -330.511924725 -330.511936888 -330.511936888 Force two-norm initial, final = 0.0772426 1.04808e-11 Force max component initial, final = 0.0481661 9.41603e-12 Final line search alpha, max atom move = 1 9.41603e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59791 | 0.59791 | 0.59791 | 0.0 | 88.33 Neigh | 0.0027235 | 0.0027235 | 0.0027235 | 0.0 | 0.40 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 4.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.10 Other | | 0.0471 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 66714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66714 -330.50816 -330.50816 10.531756 -37.54484 38.050898 31.08921 -330.50816 0 66800 -330.50817 -330.50817 -0.86940827 -1.7167723 -0.69114352 -0.20030895 -330.50817 0 66900 -330.50817 -330.50817 -0.040173078 -0.017716832 -0.061850419 -0.040951983 -330.50817 0 67000 -330.50817 -330.50817 -0.00029233837 -0.00040269115 -0.00010133498 -0.000372989 -330.50817 0 67100 -330.50817 -330.50817 -6.1997078e-07 -6.3712303e-07 -6.7744023e-07 -5.4534907e-07 -330.50817 0 67133 -330.50817 -330.50817 -3.5470269e-07 -2.4694431e-07 2.0445284e-07 -1.0216166e-06 -330.50817 0 Loop time of 0.740355 on 1 procs for 419 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 = -330.508160206 -330.508172786 -330.508172786 Force two-norm initial, final = 0.077253 1.32813e-09 Force max component initial, final = 0.047097 1.26447e-09 Final line search alpha, max atom move = 1 1.26447e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61184 | 0.61184 | 0.61184 | 0.0 | 82.64 Neigh | 0.013918 | 0.013918 | 0.013918 | 0.0 | 1.88 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 6.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.07 Other | | 0.06739 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 67133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67133 -330.50408 -330.50408 11.208728 -37.561107 37.776398 33.410893 -330.50408 0 67200 -330.50409 -330.50409 -0.55063083 -0.68032871 -0.50320468 -0.46835909 -330.50409 0 67300 -330.50409 -330.50409 -0.22555907 -0.18452149 -0.35622981 -0.13592593 -330.50409 0 67400 -330.50409 -330.50409 -0.30092338 -0.15087866 -0.30770436 -0.44418712 -330.50409 0 67500 -330.50409 -330.50409 -0.04196202 -0.12575414 -0.026051069 0.025919152 -330.50409 0 67588 -330.50409 -330.50409 -0.0048581414 0.014971007 -0.028697625 -0.00084780569 -330.50409 0 Loop time of 0.748911 on 1 procs for 455 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504079453 -330.504093526 -330.504093526 Force two-norm initial, final = 0.0786376 4.2852e-05 Force max component initial, final = 0.0467576 3.55194e-05 Final line search alpha, max atom move = 1 3.55194e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63636 | 0.63636 | 0.63636 | 0.0 | 84.97 Neigh | 0.0050485 | 0.0050485 | 0.0050485 | 0.0 | 0.67 Comm | 0.042904 | 0.042904 | 0.042904 | 0.0 | 5.73 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.06405 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 67588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67588 -330.49971 -330.49971 13.079808 -36.720165 38.128267 37.831322 -330.49971 0 67600 -330.49973 -330.49973 -17.441439 -27.07929 -8.8942522 -16.350775 -330.49973 0 67700 -330.49973 -330.49973 -0.23303706 -0.56719441 -0.52533374 0.39341696 -330.49973 0 67800 -330.49973 -330.49973 0.10869741 0.24093221 -0.29362483 0.37878484 -330.49973 0 67900 -330.49973 -330.49973 -0.074819458 0.011645519 -0.17255631 -0.063547587 -330.49973 0 68000 -330.49973 -330.49973 0.030533205 0.01759091 0.042866172 0.031142532 -330.49973 0 68094 -330.49973 -330.49973 0.00022061001 -0.00097950519 -0.00040503055 0.0020463658 -330.49973 0 Loop time of 0.805906 on 1 procs for 506 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 = -330.499713424 -330.499730532 -330.499730532 Force two-norm initial, final = 0.0815295 4.40412e-06 Force max component initial, final = 0.0471936 2.53285e-06 Final line search alpha, max atom move = 1 2.53285e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6806 | 0.6806 | 0.6806 | 0.0 | 84.45 Neigh | 0.0060027 | 0.0060027 | 0.0060027 | 0.0 | 0.74 Comm | 0.01183 | 0.01183 | 0.01183 | 0.0 | 1.47 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.1069 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68094 -330.49509 -330.49509 12.80705 -36.740928 37.180277 37.981801 -330.49509 0 68100 -330.4951 -330.4951 -35.935454 -69.178119 -23.824926 -14.803317 -330.4951 0 68200 -330.49511 -330.49511 0.53896314 0.64106529 -0.59276423 1.5685884 -330.49511 0 68300 -330.49511 -330.49511 -0.16331877 -0.044922938 -0.76485319 0.31981983 -330.49511 0 68400 -330.49511 -330.49511 -0.18884969 -0.17709227 -0.33599883 -0.05345796 -330.49511 0 68500 -330.49511 -330.49511 -0.01025993 0.013912439 -0.024869908 -0.019822322 -330.49511 0 68600 -330.49511 -330.49511 -0.0010053818 -0.00032223251 0.00366882 -0.006362733 -330.49511 0 68700 -330.49511 -330.49511 -0.0011100867 -0.00090750283 -0.0013050827 -0.0011176746 -330.49511 0 68722 -330.49511 -330.49511 -0.00086994725 -0.0007124232 -0.0014980355 -0.00039938302 -330.49511 0 Loop time of 0.535848 on 1 procs for 628 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 = -330.495089226 -330.495106538 -330.495106538 Force two-norm initial, final = 0.0809875 3.23208e-06 Force max component initial, final = 0.0470128 1.85418e-06 Final line search alpha, max atom move = 1 1.85418e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47251 | 0.47251 | 0.47251 | 0.0 | 88.18 Neigh | 0.0068455 | 0.0068455 | 0.0068455 | 0.0 | 1.28 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.46 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.11 Other | | 0.04263 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68722 -330.49024 -330.49024 13.480498 -36.148464 36.636216 39.953741 -330.49024 0 68800 -330.49025 -330.49025 -0.88164375 -0.52342379 -1.3765632 -0.74494431 -330.49025 0 68900 -330.49025 -330.49025 0.28315491 0.10789229 0.59894434 0.14262809 -330.49025 0 69000 -330.49025 -330.49025 0.2283847 0.37332654 0.12542112 0.18640643 -330.49025 0 69100 -330.49025 -330.49025 -0.087792435 0.15823624 -0.15848505 -0.26312849 -330.49025 0 69200 -330.49025 -330.49025 -0.066132609 -0.052060266 -0.030719751 -0.11561781 -330.49025 0 69300 -330.49025 -330.49025 -0.033424134 0.017592512 -0.012896208 -0.10496871 -330.49025 0 69400 -330.49025 -330.49025 -0.030851197 -0.019269515 -0.00059907413 -0.072685001 -330.49025 0 69500 -330.49025 -330.49025 -0.0003566606 0.0005812211 0.00014340325 -0.0017946061 -330.49025 0 69600 -330.49025 -330.49025 -2.7630981e-06 -8.7799508e-07 -1.7963918e-06 -5.6149075e-06 -330.49025 0 69654 -330.49025 -330.49025 -6.367797e-07 -4.7896834e-07 -2.0443436e-07 -1.2269364e-06 -330.49025 0 Loop time of 1.48488 on 1 procs for 932 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 = -330.49023564 -330.490254329 -330.490254329 Force two-norm initial, final = 0.0817467 1.66004e-09 Force max component initial, final = 0.0494541 1.51865e-09 Final line search alpha, max atom move = 1 1.51865e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2905 | 1.2905 | 1.2905 | 0.0 | 86.91 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 2.46 Comm | 0.050356 | 0.050356 | 0.050356 | 0.0 | 3.39 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.07 Other | | 0.1063 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 69654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69654 -330.48518 -330.48518 14.11993 -35.498098 36.150532 41.707354 -330.48518 0 69700 -330.4852 -330.4852 -2.3158999 -3.0470037 -3.7332131 -0.16748287 -330.4852 0 69800 -330.4852 -330.4852 -0.07658027 -0.17171037 -0.060367848 0.0023374099 -330.4852 0 69900 -330.4852 -330.4852 1.0255089e-06 0.016757177 -0.0087829994 -0.0079711015 -330.4852 0 69979 -330.4852 -330.4852 0.00033846549 0.0011911386 0.00088445902 -0.0010602011 -330.4852 0 Loop time of 0.345312 on 1 procs for 325 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 = -330.485177667 -330.485197857 -330.485197857 Force two-norm initial, final = 0.082419 2.8176e-06 Force max component initial, final = 0.0516253 1.47449e-06 Final line search alpha, max atom move = 1 1.47449e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30782 | 0.30782 | 0.30782 | 0.0 | 89.14 Neigh | 0.0040038 | 0.0040038 | 0.0040038 | 0.0 | 1.16 Comm | 0.0076685 | 0.0076685 | 0.0076685 | 0.0 | 2.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.10 Other | | 0.02543 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69979 -330.47994 -330.47994 14.197794 -35.38168 35.487183 42.487877 -330.47994 0 70000 -330.47996 -330.47996 2.3786545 3.4230104 3.5349572 0.17799597 -330.47996 0 70100 -330.47997 -330.47997 -0.35569246 -0.16150356 -0.092498858 -0.81307497 -330.47997 0 70200 -330.47997 -330.47997 -0.21544402 -0.59447489 0.04055169 -0.092408863 -330.47997 0 70300 -330.47997 -330.47997 -0.36639522 -0.68980442 0.083989733 -0.49337098 -330.47997 0 70400 -330.47997 -330.47997 -0.013573577 -0.02067899 0.0084907991 -0.02853254 -330.47997 0 70500 -330.47997 -330.47997 0.0043264636 0.0032930796 0.0055186153 0.0041676958 -330.47997 0 70600 -330.47997 -330.47997 -0.00050608277 -0.0007457044 -0.00018752504 -0.00058501888 -330.47997 0 70700 -330.47997 -330.47997 -0.00012189588 -0.00011779476 -0.00013716823 -0.00011072466 -330.47997 0 70784 -330.47997 -330.47997 5.7066064e-09 9.4164388e-11 -4.7761436e-09 2.1801798e-08 -330.47997 0 Loop time of 1.00931 on 1 procs for 805 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 = -330.479944792 -330.479965621 -330.479965621 Force two-norm initial, final = 0.0825581 3.2176e-11 Force max component initial, final = 0.0525921 2.69859e-11 Final line search alpha, max atom move = 1 2.69859e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81375 | 0.81375 | 0.81375 | 0.0 | 80.62 Neigh | 0.023387 | 0.023387 | 0.023387 | 0.0 | 2.32 Comm | 0.035229 | 0.035229 | 0.035229 | 0.0 | 3.49 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.08 Other | | 0.1359 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70784 -330.47456 -330.47456 15.082131 -34.244076 35.037654 44.452814 -330.47456 0 70800 -330.47458 -330.47458 3.9899984 4.8790373 3.5670824 3.5238754 -330.47458 0 70900 -330.47458 -330.47458 -0.87140694 -2.1375558 1.196928 -1.673593 -330.47458 0 71000 -330.47458 -330.47458 1.5018847 0.9257913 1.039677 2.5401858 -330.47458 0 71100 -330.47458 -330.47458 -0.0051390445 0.025685644 -0.069244946 0.028142168 -330.47458 0 71200 -330.47458 -330.47458 -0.038314897 -0.051273283 -0.023467095 -0.040204311 -330.47458 0 71207 -330.47458 -330.47458 0.00099696889 -0.0017629261 0.0031413233 0.0016125095 -330.47458 0 Loop time of 0.470635 on 1 procs for 423 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 = -330.474559018 -330.474581454 -330.474581454 Force two-norm initial, final = 0.0832404 7.59528e-06 Force max component initial, final = 0.055025 3.88837e-06 Final line search alpha, max atom move = 1 3.88837e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4184 | 0.4184 | 0.4184 | 0.0 | 88.90 Neigh | 0.0051982 | 0.0051982 | 0.0051982 | 0.0 | 1.10 Comm | 0.0097909 | 0.0097909 | 0.0097909 | 0.0 | 2.08 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.09 Other | | 0.03675 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71207 -330.46905 -330.46905 15.366834 -33.998496 34.680379 45.418619 -330.46905 0 71300 -330.46907 -330.46907 0.39853106 0.44377291 0.83520951 -0.083389229 -330.46907 0 71400 -330.46907 -330.46907 0.83919265 0.28604733 1.3541206 0.87740997 -330.46907 0 71500 -330.46907 -330.46907 0.049104074 -0.0013701506 0.074575222 0.07410715 -330.46907 0 71600 -330.46907 -330.46907 6.1880977e-05 0.00027014198 0.00034214236 -0.00042664141 -330.46907 0 Loop time of 0.66523 on 1 procs for 393 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469047888 -330.469070949 -330.469070949 Force two-norm initial, final = 0.0837179 1.57755e-06 Force max component initial, final = 0.0562213 5.28104e-07 Final line search alpha, max atom move = 1 5.28104e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54891 | 0.54891 | 0.54891 | 0.0 | 82.51 Neigh | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.11 Comm | 0.0099552 | 0.0099552 | 0.0099552 | 0.0 | 1.50 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.08519 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 71600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71600 -330.46343 -330.46343 16.588068 -32.766175 34.464895 48.065485 -330.46343 0 71700 -330.46346 -330.46346 -0.69171393 -0.27895132 -0.25883627 -1.5373542 -330.46346 0 71800 -330.46346 -330.46346 1.2086296 2.5844113 0.92451872 0.11695873 -330.46346 0 71900 -330.46346 -330.46346 0.64177169 1.0176521 0.93415116 -0.026488152 -330.46346 0 72000 -330.46346 -330.46346 0.022940734 -0.035890151 0.076100414 0.028611937 -330.46346 0 72100 -330.46346 -330.46346 0.00021964074 0.00032987083 5.2485106e-05 0.00027656627 -330.46346 0 72200 -330.46346 -330.46346 3.3165862e-06 4.6410784e-06 1.1579953e-06 4.1506848e-06 -330.46346 0 72237 -330.46346 -330.46346 -7.2169071e-07 -5.6752848e-07 -9.0218386e-07 -6.9535979e-07 -330.46346 0 Loop time of 1.05968 on 1 procs for 637 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463432379 -330.46345743 -330.46345743 Force two-norm initial, final = 0.0852617 1.76942e-09 Force max component initial, final = 0.0594986 1.11677e-09 Final line search alpha, max atom move = 1 1.11677e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89534 | 0.89534 | 0.89534 | 0.0 | 84.49 Neigh | 0.0053775 | 0.0053775 | 0.0053775 | 0.0 | 0.51 Comm | 0.027553 | 0.027553 | 0.027553 | 0.0 | 2.60 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.1305 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72237 -330.45774 -330.45774 16.543177 -32.395663 33.834615 48.190578 -330.45774 0 72300 -330.45776 -330.45776 0.087707186 -0.17348046 -0.21505476 0.65165677 -330.45776 0 72400 -330.45776 -330.45776 -0.00028352009 -0.0034028653 -0.0021235153 0.0046758203 -330.45776 0 72500 -330.45776 -330.45776 -0.054724077 -0.050050509 -0.062323279 -0.051798442 -330.45776 0 72600 -330.45776 -330.45776 -0.0027508244 0.0051241256 0.0014968005 -0.014873399 -330.45776 0 72700 -330.45776 -330.45776 -0.0010059714 -0.0018605275 -0.00096553734 -0.00019184926 -330.45776 0 72800 -330.45776 -330.45776 1.9262543e-06 1.0190792e-05 -1.6463656e-05 1.2051626e-05 -330.45776 0 72900 -330.45776 -330.45776 7.1747667e-07 7.6819533e-07 6.7986788e-07 7.0436681e-07 -330.45776 0 72936 -330.45776 -330.45776 -3.9671912e-07 -2.2722094e-07 -4.2654582e-07 -5.3639061e-07 -330.45776 0 Loop time of 1.16373 on 1 procs for 699 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 = -330.457737939 -330.457763452 -330.457763452 Force two-norm initial, final = 0.0847881 9.27443e-10 Force max component initial, final = 0.0596543 6.63973e-10 Final line search alpha, max atom move = 1 6.63973e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 87.13 Neigh | 0.010714 | 0.010714 | 0.010714 | 0.0 | 0.92 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 1.47 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.1211 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 72936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72936 -330.45199 -330.45199 16.823091 -31.119978 32.888767 48.700482 -330.45199 0 73000 -330.45201 -330.45201 0.93153669 2.2844704 -0.020422281 0.5305619 -330.45201 0 73100 -330.45201 -330.45201 -0.02276523 0.025641553 0.27743122 -0.37136846 -330.45201 0 73200 -330.45201 -330.45201 -0.14735945 -0.35415074 -0.0065857979 -0.081341803 -330.45201 0 73300 -330.45201 -330.45201 0.05363745 0.17091854 -0.23978572 0.22977953 -330.45201 0 73400 -330.45201 -330.45201 -0.00016544292 1.047719e-05 -0.00050909878 2.2928385e-06 -330.45201 0 73500 -330.45201 -330.45201 -5.9036493e-06 -2.5292653e-05 6.5703502e-05 -5.8121797e-05 -330.45201 0 73561 -330.45201 -330.45201 3.4822545e-07 -8.1383563e-07 6.1732462e-06 -4.3147342e-06 -330.45201 0 Loop time of 1.08672 on 1 procs for 625 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 = -330.451986062 -330.452012031 -330.452012031 Force two-norm initial, final = 0.0839573 9.59066e-09 Force max component initial, final = 0.0602864 7.64181e-09 Final line search alpha, max atom move = 1 7.64181e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8895 | 0.8895 | 0.8895 | 0.0 | 81.85 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 1.92 Comm | 0.02869 | 0.02869 | 0.02869 | 0.0 | 2.64 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.1468 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 73561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73561 -330.4462 -330.4462 16.908332 -30.419903 32.385859 48.759039 -330.4462 0 73600 -330.44622 -330.44622 1.6459771 2.7690368 0.91589177 1.2530029 -330.44622 0 73700 -330.44622 -330.44622 0.033715091 0.04744481 -0.0013058992 0.055006361 -330.44622 0 73800 -330.44622 -330.44622 -0.017161021 -0.038451253 -0.018324513 0.0052927013 -330.44622 0 73900 -330.44622 -330.44622 0.0116519 -0.010832573 0.018809772 0.026978502 -330.44622 0 74000 -330.44622 -330.44622 -2.1775536e-05 -1.9532438e-05 -0.00013619855 9.0404382e-05 -330.44622 0 74100 -330.44622 -330.44622 -5.4365219e-07 -2.4873586e-07 -1.0567881e-06 -3.2543264e-07 -330.44622 0 74175 -330.44622 -330.44622 6.8264852e-10 -2.0222247e-09 2.0524317e-08 -1.6454146e-08 -330.44622 0 Loop time of 0.809878 on 1 procs for 614 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 = -330.446198047 -330.446223254 -330.446223254 Force two-norm initial, final = 0.0833247 3.3625e-11 Force max component initial, final = 0.0603598 2.54073e-11 Final line search alpha, max atom move = 1 2.54073e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66716 | 0.66716 | 0.66716 | 0.0 | 82.38 Neigh | 0.0088711 | 0.0088711 | 0.0088711 | 0.0 | 1.10 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 3.95 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.08 Other | | 0.1011 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 74175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74175 -330.44039 -330.44039 17.596853 -29.099145 31.917922 49.971782 -330.44039 0 74200 -330.44042 -330.44042 -0.1553881 1.4010384 -5.1692646 3.3020619 -330.44042 0 74300 -330.44042 -330.44042 0.62621168 0.30343927 0.8190043 0.75619146 -330.44042 0 74400 -330.44042 -330.44042 -0.0033851623 -0.011044477 -0.0025166439 0.0034056343 -330.44042 0 74415 -330.44042 -330.44042 0.033251877 0.028720125 0.047173565 0.023861941 -330.44042 0 Loop time of 0.38571 on 1 procs for 240 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 = -330.440393584 -330.440419777 -330.440419777 Force two-norm initial, final = 0.0835162 7.49592e-05 Force max component initial, final = 0.061862 5.83977e-05 Final line search alpha, max atom move = 1 5.83977e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33973 | 0.33973 | 0.33973 | 0.0 | 88.08 Neigh | 0.0038652 | 0.0038652 | 0.0038652 | 0.0 | 1.00 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 5.68 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.07 Other | | 0.01988 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 74415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74415 -330.43459 -330.43459 17.445362 -27.921986 30.970309 49.287763 -330.43459 0 74500 -330.43462 -330.43462 0.59521545 1.2309931 0.69002471 -0.13537145 -330.43462 0 74600 -330.43462 -330.43462 0.16540374 0.0090081828 0.30585932 0.18134372 -330.43462 0 74700 -330.43462 -330.43462 0.23014856 0.3584741 0.24711012 0.084861464 -330.43462 0 74800 -330.43462 -330.43462 0.43976951 0.48665435 0.74163737 0.091016798 -330.43462 0 74900 -330.43462 -330.43462 0.013318491 0.013987604 -0.00023314934 0.026201019 -330.43462 0 75000 -330.43462 -330.43462 0.019083253 0.024258371 0.040733538 -0.0077421497 -330.43462 0 75100 -330.43462 -330.43462 0.015015806 0.016454558 0.0015230924 0.027069769 -330.43462 0 75200 -330.43462 -330.43462 2.9378685e-05 0.00069116783 -0.00080643028 0.00020339851 -330.43462 0 75300 -330.43462 -330.43462 -2.3909131e-07 -9.976281e-08 -8.6216378e-08 -5.3129475e-07 -330.43462 0 75370 -330.43462 -330.43462 -2.0042088e-09 -7.9112838e-09 1.2531434e-08 -1.0632777e-08 -330.43462 0 Loop time of 1.02452 on 1 procs for 955 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 = -330.434593418 -330.434619508 -330.434619508 Force two-norm initial, final = 0.0816767 2.52787e-11 Force max component initial, final = 0.0610162 1.55133e-11 Final line search alpha, max atom move = 1 1.55133e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8776 | 0.8776 | 0.8776 | 0.0 | 85.66 Neigh | 0.0037217 | 0.0037217 | 0.0037217 | 0.0 | 0.36 Comm | 0.0349 | 0.0349 | 0.0349 | 0.0 | 3.41 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.10 Other | | 0.1071 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 75370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75370 -330.42882 -330.42882 16.869575 -26.965276 29.774005 47.799997 -330.42882 0 75400 -330.42884 -330.42884 0.78799566 -6.0058673 3.175879 5.1939753 -330.42884 0 75500 -330.42884 -330.42884 0.24835335 0.377508 0.48259211 -0.11504005 -330.42884 0 75600 -330.42884 -330.42884 0.03904905 0.030549731 0.26326585 -0.17666843 -330.42884 0 75700 -330.42884 -330.42884 0.0011564747 0.0016246021 0.0018229465 2.187561e-05 -330.42884 0 75800 -330.42884 -330.42884 -1.2596328e-06 -8.9276363e-06 -1.211194e-05 1.7260677e-05 -330.42884 0 75900 -330.42884 -330.42884 -5.6468533e-09 4.7667449e-09 -6.0796981e-09 -1.5627607e-08 -330.42884 0 75963 -330.42884 -330.42884 2.3947203e-08 1.7387095e-08 2.6622146e-08 2.7832369e-08 -330.42884 0 Loop time of 0.697484 on 1 procs for 593 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 = -330.428819231 -330.428843532 -330.428843532 Force two-norm initial, final = 0.0790002 5.33944e-11 Force max component initial, final = 0.0591754 3.44551e-11 Final line search alpha, max atom move = 1 3.44551e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58923 | 0.58923 | 0.58923 | 0.0 | 84.48 Neigh | 0.00529 | 0.00529 | 0.00529 | 0.0 | 0.76 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 3.79 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.07578 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 75963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75963 -330.42309 -330.42309 17.003957 -25.297644 28.844895 47.464621 -330.42309 0 76000 -330.42311 -330.42311 -0.58028639 -0.68587843 -1.0603365 0.0053557236 -330.42311 0 76100 -330.42311 -330.42311 -1.0955095 -0.30627389 -0.99050341 -1.9897512 -330.42311 0 76200 -330.42311 -330.42311 -0.58915144 -0.39401742 -1.0646078 -0.3088291 -330.42311 0 76300 -330.42311 -330.42311 -0.38672394 -0.39918198 -0.80520478 0.044214927 -330.42311 0 76400 -330.42311 -330.42311 0.041573363 0.033095993 0.029481952 0.062142143 -330.42311 0 76500 -330.42311 -330.42311 0.071575103 -0.0064399365 0.044514405 0.17665084 -330.42311 0 76600 -330.42311 -330.42311 0.023386799 -0.024078019 0.069685735 0.02455268 -330.42311 0 76700 -330.42311 -330.42311 -0.0014623615 -0.0025242115 0.00062471907 -0.002487592 -330.42311 0 76719 -330.42311 -330.42311 -1.2963612e-05 1.147695e-05 -3.6991982e-05 -1.3375804e-05 -330.42311 0 Loop time of 1.19196 on 1 procs for 756 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 = -330.423086749 -330.423110501 -330.423110501 Force two-norm initial, final = 0.0772903 7.67848e-07 Force max component initial, final = 0.0587611 1.51675e-07 Final line search alpha, max atom move = 1 1.51675e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0588 | 1.0588 | 1.0588 | 0.0 | 88.83 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.42 Comm | 0.044163 | 0.044163 | 0.044163 | 0.0 | 3.71 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.07 Other | | 0.08301 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 76719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76719 -330.41742 -330.41742 16.889932 -24.124758 28.030049 46.764506 -330.41742 0 76800 -330.41744 -330.41744 0.59398738 1.0018964 -0.39272119 1.1727869 -330.41744 0 76900 -330.41744 -330.41744 -0.0090152723 -0.083061695 0.014313732 0.041702147 -330.41744 0 77000 -330.41744 -330.41744 -0.010920243 -0.0038911099 -0.016154925 -0.012714693 -330.41744 0 77100 -330.41744 -330.41744 -0.00078504952 -0.002157409 -0.010214269 0.010016529 -330.41744 0 77116 -330.41744 -330.41744 0.0019209998 -0.00077639447 0.0002640393 0.0062753546 -330.41744 0 Loop time of 0.665999 on 1 procs for 397 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 = -330.417416136 -330.41743913 -330.41743913 Force two-norm initial, final = 0.0755441 7.9443e-06 Force max component initial, final = 0.0578952 7.76884e-06 Final line search alpha, max atom move = 1 7.76884e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51461 | 0.51461 | 0.51461 | 0.0 | 77.27 Neigh | 0.016382 | 0.016382 | 0.016382 | 0.0 | 2.46 Comm | 0.0098977 | 0.0098977 | 0.0098977 | 0.0 | 1.49 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.07 Other | | 0.1246 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 77116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77116 -330.41183 -330.41183 17.068671 -22.27788 27.144591 46.339302 -330.41183 0 77200 -330.41185 -330.41185 0.34995092 0.15908436 -0.14182105 1.0325894 -330.41185 0 77300 -330.41185 -330.41185 -0.0066524519 -0.036268712 -0.047696778 0.064008134 -330.41185 0 77313 -330.41185 -330.41185 -0.015235116 -0.026392729 -0.027504203 0.0081915847 -330.41185 0 Loop time of 0.165866 on 1 procs for 197 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 = -330.411825087 -330.41184762 -330.41184762 Force two-norm initial, final = 0.0737453 6.45692e-05 Force max component initial, final = 0.0573697 3.40512e-05 Final line search alpha, max atom move = 1 3.40512e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13885 | 0.13885 | 0.13885 | 0.0 | 83.71 Neigh | 0.0065448 | 0.0065448 | 0.0065448 | 0.0 | 3.95 Comm | 0.0049348 | 0.0049348 | 0.0049348 | 0.0 | 2.98 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.12 Other | | 0.0153 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 77313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77313 -330.40633 -330.40633 16.916241 -20.80071 26.253729 45.295704 -330.40633 0 77400 -330.40635 -330.40635 1.2669464 2.9100417 -0.85506345 1.745861 -330.40635 0 77500 -330.40635 -330.40635 -0.005030862 0.021699654 -0.0058095881 -0.030982652 -330.40635 0 77600 -330.40635 -330.40635 -0.0016312916 0.0061628162 -0.013709069 0.0026523782 -330.40635 0 77700 -330.40635 -330.40635 0.00069622707 -0.004286553 0.005478955 0.00089627921 -330.40635 0 77800 -330.40635 -330.40635 0.00033009362 0.00024457932 0.00044941506 0.0002962865 -330.40635 0 77852 -330.40635 -330.40635 2.5292529e-05 9.5020801e-05 0.00015180446 -0.00017094767 -330.40635 0 Loop time of 0.478704 on 1 procs for 539 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 = -330.406331393 -330.40635273 -330.40635273 Force two-norm initial, final = 0.0714884 3.47062e-07 Force max component initial, final = 0.0560786 2.11639e-07 Final line search alpha, max atom move = 1 2.11639e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 87.43 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 0.97 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 2.67 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.04211 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 77852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77852 -330.40095 -330.40095 17.03779 -18.71506 25.350323 44.478107 -330.40095 0 77900 -330.40097 -330.40097 0.32312683 -4.1291894 3.2132759 1.8852939 -330.40097 0 78000 -330.40097 -330.40097 -0.13664024 -0.096801508 -0.13296375 -0.18015545 -330.40097 0 78100 -330.40097 -330.40097 -0.083391113 -0.026444132 -0.055820227 -0.16790898 -330.40097 0 78200 -330.40097 -330.40097 -0.074238011 -0.12781028 -0.10857709 0.013673337 -330.40097 0 78300 -330.40097 -330.40097 -0.035978494 -0.057766826 -0.057421706 0.0072530515 -330.40097 0 78400 -330.40097 -330.40097 -0.00080836169 -0.0031693442 0.00029011773 0.00045414133 -330.40097 0 78500 -330.40097 -330.40097 -5.1218301e-05 -0.00022211832 0.00035027148 -0.00028180806 -330.40097 0 78600 -330.40097 -330.40097 -2.1236358e-06 -6.4009571e-06 6.3556076e-06 -6.3255579e-06 -330.40097 0 78687 -330.40097 -330.40097 -1.2585041e-09 -2.6934761e-09 -5.6341164e-09 4.5520804e-09 -330.40097 0 Loop time of 1.24481 on 1 procs for 835 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 = -330.400952137 -330.400972707 -330.400972707 Force two-norm initial, final = 0.0692458 1.05533e-11 Force max component initial, final = 0.0550672 6.97547e-12 Final line search alpha, max atom move = 1 6.97547e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 84.92 Neigh | 0.011656 | 0.011656 | 0.011656 | 0.0 | 0.94 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 2.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.07 Other | | 0.1499 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 78687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78687 -330.3957 -330.3957 16.992912 -16.798977 24.410144 43.367569 -330.3957 0 78700 -330.39572 -330.39572 2.2571945 2.5524098 2.031913 2.1872607 -330.39572 0 78800 -330.39572 -330.39572 -0.04291241 0.025779643 -0.026124615 -0.12839226 -330.39572 0 78900 -330.39572 -330.39572 -0.11385502 -0.22160403 -0.17706205 0.057101024 -330.39572 0 79000 -330.39572 -330.39572 -0.0037048688 0.0014803964 -0.006516466 -0.0060785367 -330.39572 0 79100 -330.39572 -330.39572 -3.8637432e-05 0.00047255416 9.0997054e-05 -0.00067946351 -330.39572 0 79200 -330.39572 -330.39572 -1.1540715e-08 1.3464696e-06 -2.5243063e-06 1.1432146e-06 -330.39572 0 79290 -330.39572 -330.39572 4.0430023e-08 7.4653871e-09 3.3666941e-08 8.0157742e-08 -330.39572 0 Loop time of 1.01912 on 1 procs for 603 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.395703671 -330.395723212 -330.395723212 Force two-norm initial, final = 0.066777 1.10919e-10 Force max component initial, final = 0.0536931 9.92412e-11 Final line search alpha, max atom move = 1 9.92412e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88905 | 0.88905 | 0.88905 | 0.0 | 87.24 Neigh | 0.0042925 | 0.0042925 | 0.0042925 | 0.0 | 0.42 Comm | 0.046959 | 0.046959 | 0.046959 | 0.0 | 4.61 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.07802 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 79290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79290 -330.3906 -330.3906 16.945389 -14.779584 23.452736 42.163015 -330.3906 0 79300 -330.39062 -330.39062 19.643383 31.133634 6.3551874 21.441328 -330.39062 0 79400 -330.39062 -330.39062 1.0153792 -0.46412652 2.2982341 1.21203 -330.39062 0 79500 -330.39062 -330.39062 0.29922496 -0.0079349731 0.19681946 0.70879041 -330.39062 0 79600 -330.39062 -330.39062 0.043487985 -0.015184831 0.06074481 0.084903977 -330.39062 0 79700 -330.39062 -330.39062 -0.060177438 -0.067733916 -0.072284482 -0.040513917 -330.39062 0 79800 -330.39062 -330.39062 -0.0034547142 -0.01631428 0.0080989797 -0.0021488424 -330.39062 0 79900 -330.39062 -330.39062 -4.8134094e-05 -0.00014766799 6.6262468e-05 -6.2996761e-05 -330.39062 0 80000 -330.39062 -330.39062 -3.3869051e-06 -6.9632132e-06 7.0243725e-07 -3.8999393e-06 -330.39062 0 80089 -330.39062 -330.39062 -1.1748588e-07 -1.4523513e-07 -1.6118346e-07 -4.6039038e-08 -330.39062 0 Loop time of 0.810287 on 1 procs for 799 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 = -330.390603258 -330.39062167 -330.39062167 Force two-norm initial, final = 0.0642019 2.75132e-10 Force max component initial, final = 0.0522025 1.99564e-10 Final line search alpha, max atom move = 1 1.99564e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72494 | 0.72494 | 0.72494 | 0.0 | 89.47 Neigh | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 0.53 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 3.14 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.05468 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 80089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80089 -330.38567 -330.38567 16.994329 -12.571692 22.457981 41.096699 -330.38567 0 80100 -330.38568 -330.38568 0.9589972 -0.62078685 1.3847238 2.1130546 -330.38568 0 80200 -330.38568 -330.38568 0.11095557 0.16803223 0.1518561 0.012978384 -330.38568 0 80300 -330.38568 -330.38568 -0.0047872 0.036505883 -0.043113654 -0.0077538287 -330.38568 0 80400 -330.38568 -330.38568 -0.025581396 -0.014166315 -0.037349698 -0.025228176 -330.38568 0 80500 -330.38568 -330.38568 -0.0010784426 -0.0028689582 -0.00084703296 0.00048066321 -330.38568 0 80506 -330.38568 -330.38568 -0.00056822525 0.0028739524 -0.0022194524 -0.0023591757 -330.38568 0 Loop time of 0.328351 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385666253 -330.385683677 -330.385683677 Force two-norm initial, final = 0.0617512 5.45618e-06 Force max component initial, final = 0.0508831 3.55846e-06 Final line search alpha, max atom move = 1 3.55846e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28447 | 0.28447 | 0.28447 | 0.0 | 86.64 Neigh | 0.0031879 | 0.0031879 | 0.0031879 | 0.0 | 0.97 Comm | 0.0094538 | 0.0094538 | 0.0094538 | 0.0 | 2.88 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.03075 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80506 -330.38091 -330.38091 16.879211 -10.3695 21.425173 39.581959 -330.38091 0 80600 -330.38092 -330.38092 1.0764491 -0.25754221 2.1591474 1.3277422 -330.38092 0 80700 -330.38092 -330.38092 0.018152343 0.01831405 0.0090622596 0.027080719 -330.38092 0 80800 -330.38092 -330.38092 0.016770754 0.023748875 0.016900579 0.0096628072 -330.38092 0 80900 -330.38092 -330.38092 -2.8423705e-06 7.7136098e-05 -0.0002496482 0.00016398499 -330.38092 0 81000 -330.38092 -330.38092 1.5703755e-07 -3.1213289e-07 1.841377e-06 -1.0581315e-06 -330.38092 0 81098 -330.38092 -330.38092 -9.6956082e-09 -8.308672e-09 -1.4456032e-08 -6.322121e-09 -330.38092 0 Loop time of 0.48661 on 1 procs for 592 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 = -330.380908657 -330.380924803 -330.380924803 Force two-norm initial, final = 0.0588682 3.55004e-11 Force max component initial, final = 0.0490084 1.78989e-11 Final line search alpha, max atom move = 1 1.78989e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4275 | 0.4275 | 0.4275 | 0.0 | 87.85 Neigh | 0.0033929 | 0.0033929 | 0.0033929 | 0.0 | 0.70 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 2.63 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04226 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 81098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81098 -330.37635 -330.37635 16.858217 -8.0765034 20.453402 38.197753 -330.37635 0 81100 -330.37635 -330.37635 -1.1893029 1.3689159 0.77295617 -5.7097809 -330.37635 0 81200 -330.37636 -330.37636 -0.062095828 0.020005217 -0.054101021 -0.15219168 -330.37636 0 81300 -330.37636 -330.37636 -0.020889339 -0.017087593 -0.085858231 0.040277805 -330.37636 0 81380 -330.37636 -330.37636 0.014412554 0.018357383 0.0134914 0.011388878 -330.37636 0 Loop time of 0.438408 on 1 procs for 282 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376345335 -330.376360413 -330.376360413 Force two-norm initial, final = 0.0562287 3.22822e-05 Force max component initial, final = 0.0472953 2.27303e-05 Final line search alpha, max atom move = 1 2.27303e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34496 | 0.34496 | 0.34496 | 0.0 | 78.69 Neigh | 0.034871 | 0.034871 | 0.034871 | 0.0 | 7.95 Comm | 0.0062439 | 0.0062439 | 0.0062439 | 0.0 | 1.42 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.06 Other | | 0.052 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 81380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81380 -330.37199 -330.37199 16.644523 -5.9913481 19.425786 36.499132 -330.37199 0 81400 -330.372 -330.372 -0.14841192 2.8223038 -1.8812518 -1.3862878 -330.372 0 81500 -330.372 -330.372 -0.23045523 -0.075191787 -0.26877754 -0.34739636 -330.372 0 81596 -330.372 -330.372 -0.075324753 -0.038625419 -0.096159186 -0.091189655 -330.372 0 Loop time of 0.332327 on 1 procs for 216 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 = -330.371990595 -330.372004409 -330.372004409 Force two-norm initial, final = 0.0533349 0.000203888 Force max component initial, final = 0.0451928 0.000119065 Final line search alpha, max atom move = 1 0.000119065 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.309 | 0.309 | 0.309 | 0.0 | 92.98 Neigh | 0.0026612 | 0.0026612 | 0.0026612 | 0.0 | 0.80 Comm | 0.0047925 | 0.0047925 | 0.0047925 | 0.0 | 1.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.07 Other | | 0.01561 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81596 -330.36786 -330.36786 16.470084 -3.708066 18.281333 34.836985 -330.36786 0 81600 -330.36786 -330.36786 -12.27557 -19.439295 -35.142181 17.754766 -330.36786 0 81700 -330.36787 -330.36787 0.67519554 1.0478729 0.99216082 -0.014447052 -330.36787 0 81800 -330.36787 -330.36787 0.06563771 0.033164601 0.11963228 0.044116247 -330.36787 0 81900 -330.36787 -330.36787 0.089531345 0.17148617 0.041564069 0.055543791 -330.36787 0 82000 -330.36787 -330.36787 -0.0026084816 -0.015051775 -0.013598456 0.020824786 -330.36787 0 82032 -330.36787 -330.36787 -0.0037627239 -0.0043124589 -0.003305177 -0.0036705358 -330.36787 0 Loop time of 0.686488 on 1 procs for 436 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 = -330.367858881 -330.367871479 -330.367871479 Force two-norm initial, final = 0.0505012 9.85058e-06 Force max component initial, final = 0.0431354 5.33986e-06 Final line search alpha, max atom move = 1 5.33986e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56752 | 0.56752 | 0.56752 | 0.0 | 82.67 Neigh | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.22 Comm | 0.0094914 | 0.0094914 | 0.0094914 | 0.0 | 1.38 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.08686 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82032 -330.36396 -330.36396 16.207975 -1.8318385 17.257819 33.197943 -330.36396 0 82100 -330.36397 -330.36397 -1.145443 -1.5064873 -2.8460919 0.91625026 -330.36397 0 82200 -330.36397 -330.36397 0.035300093 0.027005879 0.020294948 0.058599452 -330.36397 0 82300 -330.36397 -330.36397 -0.015718752 -0.018849258 -0.0097465637 -0.018560433 -330.36397 0 82400 -330.36397 -330.36397 -0.0062008234 -0.01217428 -0.0052034423 -0.0012247479 -330.36397 0 82500 -330.36397 -330.36397 -2.0550118e-06 -2.000721e-06 -2.0595907e-06 -2.1047236e-06 -330.36397 0 82550 -330.36397 -330.36397 -2.6287069e-08 -2.1004083e-08 -2.3386551e-08 -3.4470574e-08 -330.36397 0 Loop time of 0.7614 on 1 procs for 518 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 = -330.363962122 -330.363973628 -330.363973628 Force two-norm initial, final = 0.0478825 6.53073e-11 Force max component initial, final = 0.0411066 4.26822e-11 Final line search alpha, max atom move = 1 4.26822e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69774 | 0.69774 | 0.69774 | 0.0 | 91.64 Neigh | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.26 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 1.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.012662 | 0.012662 | 0.012662 | 0.0 | 1.66 Other | | 0.03572 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82550 -330.36031 -330.36031 15.795802 -0.0026476874 16.120814 31.26924 -330.36031 0 82600 -330.36032 -330.36032 -0.39820768 -0.3414354 -0.54470251 -0.30848513 -330.36032 0 82700 -330.36032 -330.36032 -0.0014099679 0.0085022759 0.00095849481 -0.013690674 -330.36032 0 82800 -330.36032 -330.36032 6.2528446e-05 0.0002482669 0.00026676375 -0.00032744531 -330.36032 0 82900 -330.36032 -330.36032 8.7691951e-07 1.8983933e-05 -1.880897e-07 -1.6165085e-05 -330.36032 0 83000 -330.36032 -330.36032 3.8645327e-09 -2.1048986e-09 2.9792335e-08 -1.6093839e-08 -330.36032 0 83030 -330.36032 -330.36032 5.6192131e-09 -1.328529e-09 8.627554e-09 9.5586142e-09 -330.36032 0 Loop time of 0.706275 on 1 procs for 480 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360313541 -330.360323836 -330.360323836 Force two-norm initial, final = 0.0449921 2.3472e-11 Force max component initial, final = 0.0387191 1.18359e-11 Final line search alpha, max atom move = 1 1.18359e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59884 | 0.59884 | 0.59884 | 0.0 | 84.79 Neigh | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.19 Comm | 0.010408 | 0.010408 | 0.010408 | 0.0 | 1.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.09511 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83030 -330.35692 -330.35692 15.300488 1.6605875 14.955733 29.285144 -330.35692 0 83100 -330.35693 -330.35693 0.40838004 1.4642237 0.35707169 -0.59615527 -330.35693 0 83200 -330.35693 -330.35693 0.026990564 0.011589002 0.01324654 0.05613615 -330.35693 0 83300 -330.35693 -330.35693 0.0036559257 0.0061107247 0.0016627026 0.0031943496 -330.35693 0 83400 -330.35693 -330.35693 -7.0274004e-06 -0.00068825406 0.00052450751 0.00014266435 -330.35693 0 83472 -330.35693 -330.35693 -8.4420098e-09 -2.6998023e-07 2.8373193e-07 -3.9077729e-08 -330.35693 0 Loop time of 0.345681 on 1 procs for 442 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 = -330.356923552 -330.356932619 -330.356932619 Force two-norm initial, final = 0.0421195 5.99302e-10 Force max component initial, final = 0.0362628 3.51341e-10 Final line search alpha, max atom move = 1 3.51341e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30013 | 0.30013 | 0.30013 | 0.0 | 86.82 Neigh | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 0.73 Comm | 0.009747 | 0.009747 | 0.009747 | 0.0 | 2.82 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.14 Other | | 0.03272 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 83472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83472 -330.3538 -330.3538 14.608659 2.9383658 13.753964 27.133648 -330.3538 0 83500 -330.35381 -330.35381 1.9650851 -0.34388002 1.9406399 4.2984955 -330.35381 0 83600 -330.35381 -330.35381 -0.060019633 -0.20373378 0.032129056 -0.0084541763 -330.35381 0 83700 -330.35381 -330.35381 -0.14063634 -0.13743875 -0.083081265 -0.201389 -330.35381 0 83800 -330.35381 -330.35381 -0.00012330009 -3.448944e-05 2.3716789e-05 -0.00035912762 -330.35381 0 83826 -330.35381 -330.35381 3.8675105e-06 2.4378572e-05 -1.6240875e-05 3.4648348e-06 -330.35381 0 Loop time of 0.268878 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353802167 -330.353810028 -330.353810028 Force two-norm initial, final = 0.039106 2.97401e-07 Force max component initial, final = 0.0335992 8.14564e-08 Final line search alpha, max atom move = 1 8.14564e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23165 | 0.23165 | 0.23165 | 0.0 | 86.15 Neigh | 0.0033278 | 0.0033278 | 0.0033278 | 0.0 | 1.24 Comm | 0.0075438 | 0.0075438 | 0.0075438 | 0.0 | 2.81 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.12 Other | | 0.02596 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 83826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83826 -330.35096 -330.35096 13.764682 3.9247003 12.542274 24.827073 -330.35096 0 83900 -330.35096 -330.35096 0.15138788 0.36276198 -0.45847728 0.54987893 -330.35096 0 84000 -330.35096 -330.35096 0.045497643 0.0058341384 0.055010585 0.075648206 -330.35096 0 84100 -330.35096 -330.35096 -0.00034980936 -0.0035843583 0.0035510336 -0.0010161034 -330.35096 0 84200 -330.35096 -330.35096 4.9494153e-07 1.3331127e-05 -9.505536e-06 -2.340766e-06 -330.35096 0 84300 -330.35096 -330.35096 1.0559192e-08 9.8003216e-09 7.8951562e-09 1.3982097e-08 -330.35096 0 84304 -330.35096 -330.35096 2.2023223e-09 -5.798649e-09 6.6399306e-09 5.7656852e-09 -330.35096 0 Loop time of 0.372187 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 = -330.350957993 -330.350964689 -330.350964689 Force two-norm initial, final = 0.0359539 1.76751e-11 Force max component initial, final = 0.0307434 8.22236e-12 Final line search alpha, max atom move = 1 8.22236e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32212 | 0.32212 | 0.32212 | 0.0 | 86.55 Neigh | 0.0033 | 0.0033 | 0.0033 | 0.0 | 0.89 Comm | 0.011173 | 0.011173 | 0.011173 | 0.0 | 3.00 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.12 Other | | 0.03503 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 84304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84304 -330.3484 -330.3484 12.92092 4.7850774 11.346489 22.631193 -330.3484 0 84400 -330.3484 -330.3484 -0.21787573 -0.2343951 -0.031556814 -0.38767526 -330.3484 0 84500 -330.3484 -330.3484 -0.094860329 -0.069864759 -0.12925002 -0.085466208 -330.3484 0 84600 -330.3484 -330.3484 -0.11496213 -0.20323174 -0.1439223 0.0022676497 -330.3484 0 84700 -330.3484 -330.3484 -0.039385374 0.0094838755 -0.039327509 -0.088312487 -330.3484 0 84800 -330.3484 -330.3484 -0.013969745 -0.0069484679 -0.025497721 -0.0094630447 -330.3484 0 84900 -330.3484 -330.3484 -0.00507191 4.4976677e-05 -0.0030287268 -0.01223198 -330.3484 0 85000 -330.3484 -330.3484 -0.00047899969 0.00020004924 -0.00097211289 -0.00066493543 -330.3484 0 85100 -330.3484 -330.3484 2.262995e-06 2.3436503e-06 2.0620633e-06 2.3832715e-06 -330.3484 0 85180 -330.3484 -330.3484 -2.59751e-08 -3.7457619e-08 -1.5026838e-08 -2.5440845e-08 -330.3484 0 Loop time of 0.837247 on 1 procs for 876 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 = -330.348398459 -330.348404068 -330.348404068 Force two-norm initial, final = 0.0329715 6.29487e-11 Force max component initial, final = 0.0280247 4.63851e-11 Final line search alpha, max atom move = 1 4.63851e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73827 | 0.73827 | 0.73827 | 0.0 | 88.18 Neigh | 0.0044231 | 0.0044231 | 0.0044231 | 0.0 | 0.53 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 2.18 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.07527 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 85180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85180 -330.34613 -330.34613 11.824349 5.1317865 10.110442 20.230817 -330.34613 0 85200 -330.34613 -330.34613 -2.298157 -2.8610609 -5.560346 1.5269357 -330.34613 0 85300 -330.34613 -330.34613 -0.035755588 0.14210187 -0.1357491 -0.11361953 -330.34613 0 85400 -330.34613 -330.34613 -0.018694887 0.010751498 -0.01980556 -0.047030599 -330.34613 0 85500 -330.34613 -330.34613 -0.0094035795 -0.0096168925 -0.0060049304 -0.012588916 -330.34613 0 85600 -330.34613 -330.34613 -0.00040911679 -0.0002177493 -0.00062360799 -0.00038599309 -330.34613 0 85700 -330.34613 -330.34613 -4.7401611e-05 -2.6460185e-05 -0.00010565771 -1.0086936e-05 -330.34613 0 85800 -330.34613 -330.34613 -2.4282285e-09 3.2810424e-08 -2.4170381e-08 -1.5924729e-08 -330.34613 0 85862 -330.34613 -330.34613 -1.7985707e-09 -7.9996975e-09 -6.9995724e-10 3.3039427e-09 -330.34613 0 Loop time of 0.513949 on 1 procs for 682 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346129864 -330.346134401 -330.346134401 Force two-norm initial, final = 0.0296773 1.91772e-11 Force max component initial, final = 0.0250526 9.90641e-12 Final line search alpha, max atom move = 1 9.90641e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44827 | 0.44827 | 0.44827 | 0.0 | 87.22 Neigh | 0.0026302 | 0.0026302 | 0.0026302 | 0.0 | 0.51 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 2.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04794 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 85862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85862 -330.34416 -330.34416 10.561108 5.1935483 8.7907652 17.699011 -330.34416 0 85900 -330.34416 -330.34416 -0.25402971 -0.78158145 1.1353512 -1.1158588 -330.34416 0 86000 -330.34416 -330.34416 0.030356681 0.053896801 0.064192626 -0.027019385 -330.34416 0 86100 -330.34416 -330.34416 0.0084514373 -0.029087425 0.053378943 0.0010627941 -330.34416 0 86200 -330.34416 -330.34416 0.005322566 0.013803909 0.016664785 -0.014500996 -330.34416 0 86300 -330.34416 -330.34416 -8.8070608e-05 -0.0002959529 -0.00020459927 0.00023634034 -330.34416 0 86341 -330.34416 -330.34416 0.0025145356 0.0015728037 0.002996445 0.0029743581 -330.34416 0 Loop time of 0.387735 on 1 procs for 479 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344157067 -330.344160635 -330.344160635 Force two-norm initial, final = 0.0261572 5.58504e-06 Force max component initial, final = 0.0219176 3.7107e-06 Final line search alpha, max atom move = 1 3.7107e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33943 | 0.33943 | 0.33943 | 0.0 | 87.54 Neigh | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.49 Comm | 0.01055 | 0.01055 | 0.01055 | 0.0 | 2.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03529 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86341 -330.34248 -330.34248 9.2402301 4.9982768 7.5219635 15.20045 -330.34248 0 86400 -330.34249 -330.34249 0.48031369 0.9203734 0.22735752 0.29321015 -330.34249 0 86500 -330.34249 -330.34249 0.00099049795 0.0098694495 -0.011178438 0.0042804826 -330.34249 0 86600 -330.34249 -330.34249 0.0024219678 0.0024240212 0.0049544216 -0.00011253933 -330.34249 0 86700 -330.34249 -330.34249 5.8571199e-06 6.0768548e-06 1.3757381e-05 -2.2628758e-06 -330.34249 0 86743 -330.34249 -330.34249 1.3198957e-07 -1.266852e-06 -1.1669717e-06 2.8297924e-06 -330.34249 0 Loop time of 0.621828 on 1 procs for 402 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 = -330.342484577 -330.342487281 -330.342487281 Force two-norm initial, final = 0.022641 1.27788e-08 Force max component initial, final = 0.0188237 3.50432e-09 Final line search alpha, max atom move = 1 3.50432e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51525 | 0.51525 | 0.51525 | 0.0 | 82.86 Neigh | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.27 Comm | 0.032556 | 0.032556 | 0.032556 | 0.0 | 5.24 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.07188 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86743 -330.34111 -330.34111 7.7606016 4.5477846 6.1724543 12.561566 -330.34111 0 86800 -330.34112 -330.34112 -0.13934158 0.99639799 -1.0051235 -0.40929921 -330.34112 0 86871 -330.34112 -330.34112 0.035200443 0.0061166733 0.0591577 0.040326954 -330.34112 0 Loop time of 0.197359 on 1 procs for 128 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 = -330.341114925 -330.341116855 -330.341116855 Force two-norm initial, final = 0.0188635 0.000104565 Force max component initial, final = 0.0155559 7.32601e-05 Final line search alpha, max atom move = 1 7.32601e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16781 | 0.16781 | 0.16781 | 0.0 | 85.03 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.84 Comm | 0.0028248 | 0.0028248 | 0.0028248 | 0.0 | 1.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Other | | 0.02494 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86871 -330.34005 -330.34005 6.0645037 3.6515394 4.8147608 9.727211 -330.34005 0 86900 -330.34005 -330.34005 0.90400965 0.12186539 1.2415108 1.3486527 -330.34005 0 87000 -330.34005 -330.34005 0.2538589 0.086094074 0.25197771 0.42350492 -330.34005 0 87100 -330.34005 -330.34005 0.07074787 -0.15541615 0.071147962 0.2965118 -330.34005 0 87199 -330.34005 -330.34005 -0.022479943 -0.032564877 -0.015986713 -0.018888238 -330.34005 0 Loop time of 0.507143 on 1 procs for 328 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 = -330.340050893 -330.340052172 -330.340052172 Force two-norm initial, final = 0.0147249 6.33097e-05 Force max component initial, final = 0.012046 4.0328e-05 Final line search alpha, max atom move = 1 4.0328e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44266 | 0.44266 | 0.44266 | 0.0 | 87.29 Neigh | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.38 Comm | 0.0073235 | 0.0073235 | 0.0073235 | 0.0 | 1.44 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.06 Other | | 0.05485 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87199 -330.33929 -330.33929 4.3739465 2.7811997 3.4107227 6.9299172 -330.33929 0 87200 -330.33929 -330.33929 -1.0185082 -1.974719 -1.6701549 0.58934933 -330.33929 0 87300 -330.33929 -330.33929 -0.064139279 0.080796464 -0.12154672 -0.15166758 -330.33929 0 87400 -330.33929 -330.33929 -0.0027970232 0.0029699627 -0.0089841393 -0.0023768931 -330.33929 0 87500 -330.33929 -330.33929 -0.0025173337 0.0010785076 -0.0051495867 -0.0034809221 -330.33929 0 87526 -330.33929 -330.33929 -0.0025723089 -0.0045482062 -0.00070733062 -0.00246139 -330.33929 0 Loop time of 0.495041 on 1 procs for 327 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 = -330.339293677 -330.339294474 -330.339294474 Force two-norm initial, final = 0.0106411 6.50141e-06 Force max component initial, final = 0.00858196 5.63248e-06 Final line search alpha, max atom move = 1 5.63248e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43523 | 0.43523 | 0.43523 | 0.0 | 87.92 Neigh | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.27 Comm | 0.0069969 | 0.0069969 | 0.0069969 | 0.0 | 1.41 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.07 Other | | 0.05111 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 87526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87526 -330.33884 -330.33884 2.6063924 1.7797461 1.9823475 4.0570835 -330.33884 0 87600 -330.33885 -330.33885 0.1156274 -0.055329554 0.21145796 0.1907538 -330.33885 0 87700 -330.33885 -330.33885 0.0077644227 0.023564373 -0.021321853 0.021050748 -330.33885 0 87800 -330.33885 -330.33885 -4.45248e-05 -6.9818116e-05 -4.3468426e-05 -2.0287857e-05 -330.33885 0 87900 -330.33885 -330.33885 8.4105499e-09 -8.5537329e-08 6.3562894e-08 4.7206085e-08 -330.33885 0 88000 -330.33885 -330.33885 7.6135453e-09 6.1715318e-09 3.9401531e-09 1.2728951e-08 -330.33885 0 88019 -330.33885 -330.33885 2.7213127e-09 -5.455252e-09 -5.9695946e-09 1.9588785e-08 -330.33885 0 Loop time of 0.767247 on 1 procs for 493 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 = -330.338844545 -330.338845021 -330.338845021 Force two-norm initial, final = 0.00648284 2.63208e-11 Force max component initial, final = 0.00502429 2.42587e-11 Final line search alpha, max atom move = 1 2.42587e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67651 | 0.67651 | 0.67651 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 1.39 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.07948 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 88019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88019 -330.3387 -330.3387 0.75160337 0.39227442 0.62069147 1.2418442 -330.3387 0 88100 -330.3387 -330.3387 -0.0074059199 -0.065234869 0.054332094 -0.011314985 -330.3387 0 88200 -330.3387 -330.3387 0.047669226 0.038935949 0.065068742 0.039002988 -330.3387 0 88300 -330.3387 -330.3387 -0.011064947 -0.022148778 -0.037243383 0.02619732 -330.3387 0 88400 -330.3387 -330.3387 0.092005644 0.078919504 0.08725626 0.10984117 -330.3387 0 88500 -330.3387 -330.3387 0.0002565509 0.00333631 -0.0060805608 0.0035139035 -330.3387 0 88600 -330.3387 -330.3387 0.0018671873 0.0017922429 0.0023982756 0.0014110435 -330.3387 0 88700 -330.3387 -330.3387 -2.9094926e-05 -0.00060773656 0.00030275634 0.00021769544 -330.3387 0 88800 -330.3387 -330.3387 7.0023791e-07 7.5743099e-07 8.1563323e-07 5.2764952e-07 -330.3387 0 88855 -330.3387 -330.3387 -1.5637911e-09 -2.8478159e-08 -7.7610106e-09 3.1547796e-08 -330.3387 0 Loop time of 1.21462 on 1 procs for 836 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 = -330.338703803 -330.338704119 -330.338704119 Force two-norm initial, final = 0.00266082 7.2973e-11 Force max component initial, final = 0.0015379 3.90688e-11 Final line search alpha, max atom move = 1 3.90688e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 2.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1021 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 88855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88855 -330.33887 -330.33887 -1.0135565 -0.63925992 -0.81208364 -1.589326 -330.33887 0 88900 -330.33887 -330.33887 0.087291825 0.18247095 -0.032328777 0.11173331 -330.33887 0 89000 -330.33887 -330.33887 0.093501236 0.075788483 0.23221886 -0.027503634 -330.33887 0 89100 -330.33887 -330.33887 0.096219262 -0.0014416562 0.19800266 0.092096781 -330.33887 0 89148 -330.33887 -330.33887 0.0092581835 0.020113018 0.0024022881 0.0052592444 -330.33887 0 Loop time of 0.452332 on 1 procs for 293 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 = -330.338871891 -330.338872229 -330.338872229 Force two-norm initial, final = 0.00310499 4.14054e-05 Force max component initial, final = 0.00196823 2.4908e-05 Final line search alpha, max atom move = 1 2.4908e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42405 | 0.42405 | 0.42405 | 0.0 | 93.75 Neigh | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.15 Comm | 0.0063617 | 0.0063617 | 0.0063617 | 0.0 | 1.41 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.07 Other | | 0.02089 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 89148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89148 -330.33935 -330.33935 -2.7824544 -1.8171958 -2.1535096 -4.3766579 -330.33935 0 89200 -330.33935 -330.33935 -0.1031822 -0.22735297 -0.20978017 0.12758655 -330.33935 0 89300 -330.33935 -330.33935 0.065454691 0.1097086 0.038957295 0.047698173 -330.33935 0 89400 -330.33935 -330.33935 0.051382485 0.017024148 0.09001593 0.047107376 -330.33935 0 89500 -330.33935 -330.33935 0.0093332877 -0.032757995 -0.020384298 0.081142156 -330.33935 0 89600 -330.33935 -330.33935 -2.6441945e-06 -0.00075606454 -0.00045311765 0.0012012496 -330.33935 0 89700 -330.33935 -330.33935 -0.00014595092 -0.00023673371 -4.5656108e-05 -0.00015546293 -330.33935 0 89800 -330.33935 -330.33935 2.2957017e-07 -1.347103e-05 1.5773347e-05 -1.613606e-06 -330.33935 0 89900 -330.33935 -330.33935 -4.1245148e-09 7.6235479e-09 -1.6894613e-08 -3.1024796e-09 -330.33935 0 89953 -330.33935 -330.33935 4.9646325e-09 4.5463636e-09 8.6391012e-09 1.7084326e-09 -330.33935 0 Loop time of 1.26652 on 1 procs for 805 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 = -330.339348441 -330.33934894 -330.33934894 Force two-norm initial, final = 0.00691142 1.68275e-11 Force max component initial, final = 0.00542006 1.06986e-11 Final line search alpha, max atom move = 1 1.06986e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030108 | 0.030108 | 0.030108 | 0.0 | 2.38 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.117 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 89953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89953 -330.34013 -330.34013 -4.5538788 -3.0239789 -3.5172303 -7.120427 -330.34013 0 90000 -330.34013 -330.34013 -0.017597948 0.80573991 -0.46243751 -0.39609624 -330.34013 0 90100 -330.34013 -330.34013 -0.057852627 -0.055137086 -0.15720329 0.038782494 -330.34013 0 90200 -330.34013 -330.34013 0.0036472206 -0.0062264542 -0.018934555 0.036102671 -330.34013 0 90300 -330.34013 -330.34013 -0.019841066 -0.018761716 -0.027746168 -0.013015313 -330.34013 0 90400 -330.34013 -330.34013 -0.0018333682 0.0047137103 -0.0058510718 -0.004362743 -330.34013 0 90500 -330.34013 -330.34013 -0.00041713158 -0.00087754933 0.00022275521 -0.00059660062 -330.34013 0 90600 -330.34013 -330.34013 -6.8805852e-05 0.00022485272 -0.00025653752 -0.00017473276 -330.34013 0 90700 -330.34013 -330.34013 6.3815181e-05 6.4358054e-05 2.2320847e-05 0.00010476664 -330.34013 0 90800 -330.34013 -330.34013 -4.5180154e-08 -1.3778173e-08 -3.78031e-09 -1.1798198e-07 -330.34013 0 90804 -330.34013 -330.34013 2.0237793e-09 -7.4800971e-09 4.4235038e-09 9.1279313e-09 -330.34013 0 Loop time of 0.71328 on 1 procs for 851 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340132836 -330.340133698 -330.340133698 Force two-norm initial, final = 0.0110128 2.13258e-11 Force max component initial, final = 0.00881792 1.1304e-11 Final line search alpha, max atom move = 1 1.1304e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63411 | 0.63411 | 0.63411 | 0.0 | 88.90 Neigh | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.26 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 2.48 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.11 Other | | 0.05872 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90804 -330.34122 -330.34122 -6.2186479 -3.8597874 -4.8930872 -9.9030691 -330.34122 0 90900 -330.34123 -330.34123 0.018728785 -0.37916834 0.022422889 0.41293181 -330.34123 0 91000 -330.34123 -330.34123 -0.08656458 -0.080366959 -0.034768075 -0.14455871 -330.34123 0 91100 -330.34123 -330.34123 -0.005576832 0.015376512 -0.031475321 -0.00063168731 -330.34123 0 91200 -330.34123 -330.34123 -0.0048635706 -0.010306308 0.003262155 -0.0075465587 -330.34123 0 91218 -330.34123 -330.34123 0.0013842851 0.0027159278 0.0066016147 -0.0051646873 -330.34123 0 Loop time of 0.312181 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341223953 -330.341225306 -330.341225306 Force two-norm initial, final = 0.0150499 1.09414e-05 Force max component initial, final = 0.0122639 8.17532e-06 Final line search alpha, max atom move = 1 8.17532e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27172 | 0.27172 | 0.27172 | 0.0 | 87.04 Neigh | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.55 Comm | 0.0090218 | 0.0090218 | 0.0090218 | 0.0 | 2.89 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.12 Other | | 0.02927 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 91218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91218 -330.34262 -330.34262 -7.7542784 -4.5418718 -6.190315 -12.530649 -330.34262 0 91300 -330.34262 -330.34262 -0.82590057 -0.67907125 -1.3562731 -0.44235736 -330.34262 0 91400 -330.34262 -330.34262 -0.021681953 0.028097298 -0.01411359 -0.079029566 -330.34262 0 91500 -330.34262 -330.34262 0.0029428362 0.0022765075 0.021648308 -0.015096307 -330.34262 0 91502 -330.34262 -330.34262 0.064075683 0.083124924 0.06391661 0.045185515 -330.34262 0 Loop time of 0.32943 on 1 procs for 284 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 = -330.342620284 -330.342622267 -330.342622267 Force two-norm initial, final = 0.0188558 0.000143709 Force max component initial, final = 0.0155178 0.00010294 Final line search alpha, max atom move = 1 0.00010294 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30081 | 0.30081 | 0.30081 | 0.0 | 91.31 Neigh | 0.0025778 | 0.0025778 | 0.0025778 | 0.0 | 0.78 Comm | 0.0060244 | 0.0060244 | 0.0060244 | 0.0 | 1.83 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.09 Other | | 0.01968 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 91502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91502 -330.34432 -330.34432 -9.2583546 -5.0406354 -7.532025 -15.202404 -330.34432 0 91600 -330.34432 -330.34432 -0.31123872 -1.143281 -0.26750864 0.47707346 -330.34432 0 91700 -330.34432 -330.34432 -0.034146321 -0.019244029 -0.013948408 -0.069246526 -330.34432 0 91800 -330.34432 -330.34432 -0.0010091768 3.4042187e-05 -0.0016731973 -0.0013883753 -330.34432 0 91850 -330.34432 -330.34432 -0.0010957949 -0.0014583189 -0.0019928164 0.00016375055 -330.34432 0 Loop time of 0.261535 on 1 procs for 348 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 = -330.344319017 -330.34432178 -330.34432178 Force two-norm initial, final = 0.0226776 3.88786e-06 Force max component initial, final = 0.0188263 2.46782e-06 Final line search alpha, max atom move = 1 2.46782e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22747 | 0.22747 | 0.22747 | 0.0 | 86.97 Neigh | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.66 Comm | 0.0074577 | 0.0074577 | 0.0074577 | 0.0 | 2.85 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.12 Other | | 0.0245 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91850 -330.34632 -330.34632 -10.690585 -5.2858351 -8.907392 -17.878527 -330.34632 0 91900 -330.34632 -330.34632 -0.28162546 -0.66839973 0.45321381 -0.62969046 -330.34632 0 91994 -330.34632 -330.34632 0.0089866551 0.020416622 -0.00084932764 0.0073926704 -330.34632 0 Loop time of 0.112748 on 1 procs for 144 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 = -330.346317219 -330.346320898 -330.346320898 Force two-norm initial, final = 0.0264511 5.66565e-05 Force max component initial, final = 0.0221401 2.5283e-05 Final line search alpha, max atom move = 1 2.5283e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096809 | 0.096809 | 0.096809 | 0.0 | 85.86 Neigh | 0.002038 | 0.002038 | 0.002038 | 0.0 | 1.81 Comm | 0.0032234 | 0.0032234 | 0.0032234 | 0.0 | 2.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.14 Other | | 0.01051 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 91994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91994 -330.34861 -330.34861 -11.789427 -5.0197649 -10.152424 -20.196091 -330.34861 0 92000 -330.34861 -330.34861 -9.4206063 -9.3095795 -6.2397485 -12.712491 -330.34861 0 92100 -330.34862 -330.34862 0.075633172 -0.10739216 0.43009036 -0.095798681 -330.34862 0 92200 -330.34862 -330.34862 0.017095032 -0.029836985 -0.010441725 0.091563807 -330.34862 0 92300 -330.34862 -330.34862 0.030368957 0.053741303 0.036111507 0.0012540624 -330.34862 0 92400 -330.34862 -330.34862 -0.0062176404 -0.005028843 -0.0015710992 -0.012052979 -330.34862 0 92406 -330.34862 -330.34862 -0.0045846887 -0.0029873617 -0.0084155828 -0.0023511216 -330.34862 0 Loop time of 0.481025 on 1 procs for 412 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 = -330.348610607 -330.348615242 -330.348615242 Force two-norm initial, final = 0.0296456 1.19668e-05 Force max component initial, final = 0.0250098 1.04213e-05 Final line search alpha, max atom move = 1 1.04213e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40396 | 0.40396 | 0.40396 | 0.0 | 83.98 Neigh | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.50 Comm | 0.0089436 | 0.0089436 | 0.0089436 | 0.0 | 1.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.06523 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 92406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92406 -330.35119 -330.35119 -12.995786 -4.8198631 -11.448208 -22.719288 -330.35119 0 92500 -330.3512 -330.3512 0.55979279 1.5548536 -0.53093703 0.65546181 -330.3512 0 92600 -330.3512 -330.3512 0.082394138 0.20217127 -0.039968118 0.084979265 -330.3512 0 92700 -330.3512 -330.3512 0.020698347 0.022497372 0.025181538 0.014416131 -330.3512 0 92800 -330.3512 -330.3512 -0.0027194149 0.00022283242 -0.0038974182 -0.0044836589 -330.3512 0 92900 -330.3512 -330.3512 9.1260155e-05 2.5784354e-05 -9.2360755e-05 0.00034035686 -330.3512 0 93000 -330.3512 -330.3512 3.610926e-05 3.8078679e-05 5.2071291e-05 1.8177811e-05 -330.3512 0 93100 -330.3512 -330.3512 -3.8132779e-08 -1.4888899e-06 7.295017e-07 6.4498981e-07 -330.3512 0 93200 -330.3512 -330.3512 2.988581e-08 1.419743e-07 1.0302709e-07 -1.5534396e-07 -330.3512 0 93237 -330.3512 -330.3512 -6.9451738e-09 -7.3208987e-09 -7.5313026e-09 -5.9833202e-09 -330.3512 0 Loop time of 1.24027 on 1 procs for 831 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 = -330.351193869 -330.351199605 -330.351199605 Force two-norm initial, final = 0.0331361 1.59733e-11 Force max component initial, final = 0.0281341 9.32614e-12 Final line search alpha, max atom move = 1 9.32614e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 87.87 Neigh | 0.0038285 | 0.0038285 | 0.0038285 | 0.0 | 0.31 Comm | 0.049236 | 0.049236 | 0.049236 | 0.0 | 3.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.09639 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 93237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93237 -330.35406 -330.35406 -13.752107 -3.875104 -12.624171 -24.757047 -330.35406 0 93300 -330.35407 -330.35407 -0.32548626 0.33091674 -0.64850978 -0.65886574 -330.35407 0 93400 -330.35407 -330.35407 -0.15673224 -0.31618506 -0.083842126 -0.070169523 -330.35407 0 93500 -330.35407 -330.35407 -0.13034707 -0.24261089 -0.19639221 0.047961885 -330.35407 0 93600 -330.35407 -330.35407 -0.0088235823 -0.012550358 -0.0060255113 -0.0078948779 -330.35407 0 93659 -330.35407 -330.35407 -0.0036210438 0.0012033958 -0.011303723 -0.00076280454 -330.35407 0 Loop time of 0.663534 on 1 procs for 422 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354060817 -330.354067591 -330.354067591 Force two-norm initial, final = 0.0359169 1.94464e-05 Force max component initial, final = 0.0306571 1.39974e-05 Final line search alpha, max atom move = 1 1.39974e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58107 | 0.58107 | 0.58107 | 0.0 | 87.57 Neigh | 0.0032802 | 0.0032802 | 0.0032802 | 0.0 | 0.49 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 3.31 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.07 Other | | 0.05672 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 93659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93659 -330.3572 -330.3572 -14.487504 -2.7936328 -13.767853 -26.901025 -330.3572 0 93700 -330.35721 -330.35721 -0.67321978 -0.58229457 0.36488419 -1.802249 -330.35721 0 93800 -330.35721 -330.35721 -0.83691476 -1.4468916 -0.50731774 -0.55653496 -330.35721 0 93900 -330.35721 -330.35721 -0.35083033 -0.65170302 -0.22475148 -0.17603649 -330.35721 0 94000 -330.35721 -330.35721 -0.27039412 -0.52377382 -0.17373081 -0.11367773 -330.35721 0 94100 -330.35721 -330.35721 -0.024441393 -0.040100771 -0.029389876 -0.0038335339 -330.35721 0 94200 -330.35721 -330.35721 -0.0010850452 -0.0019594035 0.0010346346 -0.0023303667 -330.35721 0 Loop time of 0.807957 on 1 procs for 541 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 = -330.357203461 -330.357211367 -330.357211367 Force two-norm initial, final = 0.0388418 6.22345e-06 Force max component initial, final = 0.0333115 2.8857e-06 Final line search alpha, max atom move = 1 2.8857e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67056 | 0.67056 | 0.67056 | 0.0 | 83.00 Neigh | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.03 Comm | 0.013555 | 0.013555 | 0.013555 | 0.0 | 1.68 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.08 Other | | 0.1067 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 94200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94200 -330.36061 -330.36061 -15.106606 -1.505351 -14.890159 -28.924309 -330.36061 0 94300 -330.36062 -330.36062 0.096315334 0.18622553 0.10405775 -0.0013372794 -330.36062 0 94400 -330.36062 -330.36062 -0.036017652 0.038007663 -0.092622016 -0.053438604 -330.36062 0 94483 -330.36062 -330.36062 2.6311495e-05 0.00013053929 -6.2842059e-05 1.1237254e-05 -330.36062 0 Loop time of 0.309817 on 1 procs for 283 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 = -330.3606132 -330.36062229 -330.36062229 Force two-norm initial, final = 0.0416749 7.10572e-07 Force max component initial, final = 0.0358165 1.70293e-07 Final line search alpha, max atom move = 1 1.70293e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28037 | 0.28037 | 0.28037 | 0.0 | 90.50 Neigh | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.55 Comm | 0.0063257 | 0.0063257 | 0.0063257 | 0.0 | 2.04 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.09 Other | | 0.02107 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94483 -330.36428 -330.36428 -15.487896 0.23925902 -16.002879 -30.700067 -330.36428 0 94500 -330.36429 -330.36429 1.3758189 1.459072 1.3364997 1.331885 -330.36429 0 94600 -330.36429 -330.36429 -0.073403307 -0.04073108 -0.056833473 -0.12264537 -330.36429 0 94700 -330.36429 -330.36429 -0.00021799975 -6.2630451e-05 -0.00081319889 0.00022183009 -330.36429 0 94800 -330.36429 -330.36429 -0.00030002485 -0.00044126047 -0.00025685925 -0.00020195482 -330.36429 0 94900 -330.36429 -330.36429 2.2136077e-06 7.2222321e-07 9.7874068e-07 4.9398591e-06 -330.36429 0 94974 -330.36429 -330.36429 -8.0147434e-10 -5.1888337e-09 -4.065175e-10 3.1909282e-09 -330.36429 0 Loop time of 0.822726 on 1 procs for 491 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364279514 -330.364289747 -330.364289747 Force two-norm initial, final = 0.0442959 7.91638e-12 Force max component initial, final = 0.0380148 6.42501e-12 Final line search alpha, max atom move = 1 6.42501e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76937 | 0.76937 | 0.76937 | 0.0 | 93.51 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.18 Comm | 0.011662 | 0.011662 | 0.011662 | 0.0 | 1.42 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.03957 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94974 -330.36819 -330.36819 -15.863423 2.0358842 -17.100448 -32.525705 -330.36819 0 95000 -330.3682 -330.3682 -0.89043596 -0.091895916 -1.1885115 -1.3909004 -330.3682 0 95100 -330.3682 -330.3682 -0.40568786 -0.63932816 -0.87247463 0.29473919 -330.3682 0 95200 -330.3682 -330.3682 -0.23647946 -0.039657345 -0.28239189 -0.38738915 -330.3682 0 95300 -330.3682 -330.3682 -0.093222267 -0.15645185 -0.2333179 0.11010295 -330.3682 0 95400 -330.3682 -330.3682 0.057023824 0.06664146 0.077183023 0.02724699 -330.3682 0 95500 -330.3682 -330.3682 0.0043196876 -0.0049197724 0.009533983 0.0083448522 -330.3682 0 95600 -330.3682 -330.3682 0.00067747796 -0.00031510707 0.0010290217 0.0013185192 -330.3682 0 95700 -330.3682 -330.3682 -9.2359956e-06 1.0892436e-06 -3.9344099e-06 -2.4862821e-05 -330.3682 0 95701 -330.3682 -330.3682 0.00038211735 0.0003721456 0.00041580144 0.00035840503 -330.3682 0 Loop time of 1.07026 on 1 procs for 727 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 = -330.368191897 -330.368203315 -330.368203315 Force two-norm initial, final = 0.0470633 8.30282e-07 Force max component initial, final = 0.0402748 5.14858e-07 Final line search alpha, max atom move = 1 5.14858e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93095 | 0.93095 | 0.93095 | 0.0 | 86.98 Neigh | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.12 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 2.56 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.07 Other | | 0.1096 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95701 -330.37234 -330.37234 -16.218971 3.9405096 -18.206777 -34.390645 -330.37234 0 95800 -330.37235 -330.37235 -0.034777885 -0.13111715 0.7160424 -0.6892589 -330.37235 0 95900 -330.37235 -330.37235 0.029416278 0.01550195 0.058026081 0.014720802 -330.37235 0 96000 -330.37235 -330.37235 -0.0022072276 -0.018533008 0.014039034 -0.0021277094 -330.37235 0 96100 -330.37235 -330.37235 0.017870775 0.012078148 -0.0016375698 0.043171748 -330.37235 0 96200 -330.37235 -330.37235 0.00035422866 0.00034053202 0.00028458423 0.00043756975 -330.37235 0 96214 -330.37235 -330.37235 3.0714199e-05 7.2786653e-05 0.00012419422 -0.00010483827 -330.37235 0 Loop time of 0.434965 on 1 procs for 513 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 = -330.372337296 -330.372349993 -330.372349993 Force two-norm initial, final = 0.0499798 2.31458e-07 Force max component initial, final = 0.0425834 1.53779e-07 Final line search alpha, max atom move = 1 1.53779e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38516 | 0.38516 | 0.38516 | 0.0 | 88.55 Neigh | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.40 Comm | 0.010948 | 0.010948 | 0.010948 | 0.0 | 2.52 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.03649 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96214 -330.3767 -330.3767 -16.267712 6.2461426 -19.217721 -35.831557 -330.3767 0 96300 -330.37672 -330.37672 0.50159828 -0.18401422 0.067360238 1.6214488 -330.37672 0 96400 -330.37672 -330.37672 -0.0077962624 0.0069116606 -0.0047312058 -0.025569242 -330.37672 0 96500 -330.37672 -330.37672 0.011904833 0.010239985 0.01256218 0.012912333 -330.37672 0 96600 -330.37672 -330.37672 -3.0182995e-07 1.0204154e-05 0.00023563159 -0.00024674124 -330.37672 0 96700 -330.37672 -330.37672 1.7231974e-08 4.2302511e-08 1.4602101e-07 -1.366276e-07 -330.37672 0 96772 -330.37672 -330.37672 6.6297009e-10 2.7142981e-09 1.255793e-09 -1.9811809e-09 -330.37672 0 Loop time of 0.563489 on 1 procs for 558 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 = -330.376703556 -330.376717357 -330.376717357 Force two-norm initial, final = 0.0525275 7.66855e-12 Force max component initial, final = 0.0443668 3.36076e-12 Final line search alpha, max atom move = 1 3.36076e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49833 | 0.49833 | 0.49833 | 0.0 | 88.44 Neigh | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.12 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 2.12 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.05195 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96772 -330.38128 -330.38128 -16.47035 8.3400377 -20.28145 -37.469639 -330.38128 0 96800 -330.38129 -330.38129 -2.0606529 -0.93257829 -2.3411829 -2.9081974 -330.38129 0 96900 -330.38129 -330.38129 -0.44751158 -0.28480055 -0.62947476 -0.42825943 -330.38129 0 97000 -330.38129 -330.38129 0.0019072996 0.0046074012 -0.00092010007 0.0020345977 -330.38129 0 97100 -330.38129 -330.38129 5.711085e-05 3.3807515e-05 7.252436e-05 6.5000675e-05 -330.38129 0 97102 -330.38129 -330.38129 1.0725109e-05 7.6514258e-05 -0.00022044659 0.00017610766 -330.38129 0 Loop time of 0.262492 on 1 procs for 330 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 = -330.381275939 -330.381290971 -330.381290971 Force two-norm initial, final = 0.0553903 3.66519e-07 Force max component initial, final = 0.0463944 2.72951e-07 Final line search alpha, max atom move = 1 2.72951e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22792 | 0.22792 | 0.22792 | 0.0 | 86.83 Neigh | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.63 Comm | 0.0075371 | 0.0075371 | 0.0075371 | 0.0 | 2.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.13 Other | | 0.025 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97102 -330.38604 -330.38604 -16.403953 10.614546 -21.207845 -38.618559 -330.38604 0 97200 -330.38606 -330.38606 0.27194079 0.1909955 -0.063480492 0.68830737 -330.38606 0 97300 -330.38606 -330.38606 0.36723285 0.83605606 0.36131541 -0.095672923 -330.38606 0 97400 -330.38606 -330.38606 0.20084123 0.092653848 0.41047117 0.099398674 -330.38606 0 97500 -330.38606 -330.38606 -0.00010458335 0.020632087 -0.0081239092 -0.012821928 -330.38606 0 97600 -330.38606 -330.38606 0.0027833317 -0.0012817196 0.0080656899 0.0015660249 -330.38606 0 97624 -330.38606 -330.38606 0.00072018375 0.00040949603 0.0012683258 0.00048272944 -330.38606 0 Loop time of 0.412651 on 1 procs for 522 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 = -330.386040395 -330.386056392 -330.386056392 Force two-norm initial, final = 0.0577722 1.81801e-06 Force max component initial, final = 0.0478162 1.57039e-06 Final line search alpha, max atom move = 1 1.57039e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35816 | 0.35816 | 0.35816 | 0.0 | 86.79 Neigh | 0.0026913 | 0.0026913 | 0.0026913 | 0.0 | 0.65 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 3.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.12 Other | | 0.03871 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 97624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97624 -330.39098 -330.39098 -16.453503 12.832704 -22.174638 -40.018576 -330.39098 0 97700 -330.391 -330.391 1.9428886 3.2694854 1.8706009 0.68857936 -330.391 0 97800 -330.391 -330.391 0.53904978 0.69330634 0.671092 0.25275099 -330.391 0 97900 -330.391 -330.391 0.096680804 -0.073731603 0.20188486 0.16188915 -330.391 0 98000 -330.391 -330.391 -0.014200991 0.15273206 -0.11925764 -0.076077391 -330.391 0 98067 -330.391 -330.391 -0.0013409151 -0.012778143 -0.0050972243 0.013852622 -330.391 0 Loop time of 0.354875 on 1 procs for 443 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 = -330.390981245 -330.390998379 -330.390998379 Force two-norm initial, final = 0.0605175 2.42213e-05 Force max component initial, final = 0.0495489 1.71518e-05 Final line search alpha, max atom move = 1 1.71518e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30746 | 0.30746 | 0.30746 | 0.0 | 86.64 Neigh | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 0.57 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 2.90 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.13 Other | | 0.0346 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 98067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98067 -330.39608 -330.39608 -16.465817 14.945946 -23.205055 -41.138341 -330.39608 0 98100 -330.3961 -330.3961 -0.8445909 -0.87680748 -0.79138655 -0.86557866 -330.3961 0 98200 -330.3961 -330.3961 -0.02741426 0.23626604 -0.034212511 -0.28429631 -330.3961 0 98300 -330.3961 -330.3961 -0.010521951 -0.063190458 -0.027158146 0.058782751 -330.3961 0 98400 -330.3961 -330.3961 0.10779998 0.12110409 0.12695354 0.075342312 -330.3961 0 98500 -330.3961 -330.3961 0.029190996 0.053982619 0.018362947 0.015227421 -330.3961 0 98600 -330.3961 -330.3961 0.00939405 0.011657781 0.021245373 -0.0047210041 -330.3961 0 98700 -330.3961 -330.3961 0.022344778 0.007992853 0.018036367 0.041005114 -330.3961 0 98800 -330.3961 -330.3961 0.0015225036 0.0018678303 0.0014654021 0.0012342786 -330.3961 0 98900 -330.3961 -330.3961 -2.5671975e-05 -1.0961962e-05 -1.6102133e-07 -6.589294e-05 -330.3961 0 99000 -330.3961 -330.3961 4.8303001e-07 -2.743545e-07 7.7335007e-07 9.5009446e-07 -330.3961 0 99100 -330.3961 -330.3961 1.9058236e-09 1.0922414e-09 1.4928151e-09 3.1324144e-09 -330.3961 0 99118 -330.3961 -330.3961 7.0526124e-11 -1.4303902e-11 1.2330358e-09 -1.0071536e-09 -330.3961 0 Loop time of 1.1122 on 1 procs for 1051 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 = -330.396082662 -330.396100793 -330.396100793 Force two-norm initial, final = 0.0630342 2.43454e-12 Force max component initial, final = 0.0509345 1.52665e-12 Final line search alpha, max atom move = 1 1.52665e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94208 | 0.94208 | 0.94208 | 0.0 | 84.70 Neigh | 0.0030231 | 0.0030231 | 0.0030231 | 0.0 | 0.27 Comm | 0.052729 | 0.052729 | 0.052729 | 0.0 | 4.74 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.09 Other | | 0.1131 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99118 -330.40133 -330.40133 -16.512181 17.007488 -24.163399 -42.380631 -330.40133 0 99200 -330.40135 -330.40135 -2.409396 -3.1338465 -3.6535831 -0.44075828 -330.40135 0 99300 -330.40135 -330.40135 -0.15164435 -0.24223639 0.00058637604 -0.21328303 -330.40135 0 99400 -330.40135 -330.40135 -0.23202169 -0.053125575 -0.50434253 -0.13859697 -330.40135 0 99500 -330.40135 -330.40135 -0.014847942 -0.016277218 -0.045819026 0.017552418 -330.40135 0 99600 -330.40135 -330.40135 -0.0028510456 -0.0015842705 0.007380993 -0.014349859 -330.40135 0 99700 -330.40135 -330.40135 0.00032500606 0.00035177378 0.00057045912 5.2785286e-05 -330.40135 0 99800 -330.40135 -330.40135 8.2302038e-05 -8.2046844e-05 9.3727759e-05 0.0002352252 -330.40135 0 99900 -330.40135 -330.40135 -2.3053457e-07 -2.9742456e-07 -3.0767549e-07 -8.6503666e-08 -330.40135 0 99970 -330.40135 -330.40135 -5.8876833e-09 8.7480149e-09 -9.1097007e-09 -1.7301364e-08 -330.40135 0 Loop time of 0.646983 on 1 procs for 852 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 = -330.401329075 -330.401348201 -330.401348201 Force two-norm initial, final = 0.0656728 2.67982e-11 Force max component initial, final = 0.0524718 2.14213e-11 Final line search alpha, max atom move = 1 2.14213e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56262 | 0.56262 | 0.56262 | 0.0 | 86.96 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 0.65 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 2.91 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.13 Other | | 0.06032 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99970 -330.4067 -330.4067 -16.66756 18.77398 -25.154191 -43.622468 -330.4067 0 100000 -330.40672 -330.40672 0.47835576 -0.66581145 1.284714 0.81616478 -330.40672 0 100100 -330.40672 -330.40672 0.20941112 0.0021020535 0.28043267 0.34569864 -330.40672 0 100200 -330.40672 -330.40672 -0.0022623543 -0.015640018 0.033552141 -0.024699185 -330.40672 0 100300 -330.40672 -330.40672 0.012958774 0.042588599 -0.0015574645 -0.0021548137 -330.40672 0 100400 -330.40672 -330.40672 0.00015374472 0.00015227488 0.00016983611 0.00013912316 -330.40672 0 100500 -330.40672 -330.40672 1.5256148e-08 3.3075666e-07 -1.6417969e-07 -1.2080853e-07 -330.40672 0 100573 -330.40672 -330.40672 4.5240398e-09 3.325458e-09 2.7226122e-09 7.5240491e-09 -330.40672 0 Loop time of 0.748057 on 1 procs for 603 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 = -330.406702687 -330.406722962 -330.406722962 Force two-norm initial, final = 0.0682593 1.34426e-11 Force max component initial, final = 0.0540086 9.31561e-12 Final line search alpha, max atom move = 1 9.31561e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 84.22 Neigh | 0.0042212 | 0.0042212 | 0.0042212 | 0.0 | 0.56 Comm | 0.012953 | 0.012953 | 0.012953 | 0.0 | 1.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.1002 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 100573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100573 -330.41219 -330.41219 -16.365535 20.874032 -25.978306 -43.992331 -330.41219 0 100600 -330.41221 -330.41221 2.7350885 3.2056545 -0.62313207 5.622743 -330.41221 0 100700 -330.41221 -330.41221 0.26600298 0.21780494 0.37099217 0.20921183 -330.41221 0 100800 -330.41221 -330.41221 0.77150891 1.0343948 0.68598434 0.59414754 -330.41221 0 100900 -330.41221 -330.41221 0.13698548 0.27071134 -0.039413479 0.17965859 -330.41221 0 101000 -330.41221 -330.41221 0.001293583 -0.0032489671 -9.9911376e-05 0.0072296275 -330.41221 0 101100 -330.41221 -330.41221 0.0093227506 0.0070120829 0.0085734173 0.012382752 -330.41221 0 101200 -330.41221 -330.41221 6.4521866e-05 5.7275573e-05 5.4846254e-05 8.1443773e-05 -330.41221 0 101300 -330.41221 -330.41221 -1.2876534e-05 -1.548516e-05 -1.4483804e-05 -8.6606382e-06 -330.41221 0 101355 -330.41221 -330.41221 -2.9231548e-09 2.1114767e-08 -1.6740125e-08 -1.3144107e-08 -330.41221 0 Loop time of 1.33701 on 1 procs for 782 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 = -330.41218826 -330.412209086 -330.412209086 Force two-norm initial, final = 0.0700307 4.20363e-11 Force max component initial, final = 0.0544657 2.61404e-11 Final line search alpha, max atom move = 1 2.61404e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1662 | 1.1662 | 1.1662 | 0.0 | 87.23 Neigh | 0.0077336 | 0.0077336 | 0.0077336 | 0.0 | 0.58 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 1.49 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1421 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 101355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101355 -330.41777 -330.41777 -16.367026 22.364361 -26.738316 -44.727122 -330.41777 0 101400 -330.41779 -330.41779 -0.18818302 0.52969773 -0.22577802 -0.86846877 -330.41779 0 101500 -330.41779 -330.41779 -0.76862076 -0.80401644 -0.7347989 -0.76704694 -330.41779 0 101600 -330.41779 -330.41779 0.38168146 0.39879993 0.25419316 0.49205128 -330.41779 0 101700 -330.41779 -330.41779 0.23737718 0.2322285 0.317453 0.16245004 -330.41779 0 101800 -330.41779 -330.41779 0.030150634 0.055260442 0.0024312642 0.032760195 -330.41779 0 101900 -330.41779 -330.41779 0.0012076046 0.0023064997 0.00010496625 0.0012113478 -330.41779 0 102000 -330.41779 -330.41779 5.1096728e-06 4.1509601e-06 5.7795931e-06 5.3984654e-06 -330.41779 0 102100 -330.41779 -330.41779 7.8881248e-09 8.3980362e-09 1.7261688e-08 -1.9953498e-09 -330.41779 0 102198 -330.41779 -330.41779 -4.0160317e-09 -5.6123463e-09 -1.9158701e-09 -4.5198788e-09 -330.41779 0 Loop time of 1.53884 on 1 procs for 843 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 = -330.41776689 -330.417788655 -330.417788655 Force two-norm initial, final = 0.0719112 1.34572e-11 Force max component initial, final = 0.0553746 6.94804e-12 Final line search alpha, max atom move = 1 6.94804e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 88.63 Neigh | 0.0049567 | 0.0049567 | 0.0049567 | 0.0 | 0.32 Comm | 0.050654 | 0.050654 | 0.050654 | 0.0 | 3.29 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.07 Other | | 0.1182 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 102198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102198 -330.42342 -330.42342 -16.298736 24.179276 -27.69694 -45.378544 -330.42342 0 102200 -330.42342 -330.42342 -4.0789182 -5.4109996 -6.8121365 -0.013618455 -330.42342 0 102300 -330.42344 -330.42344 1.5637291 0.70264751 4.0824464 -0.093906686 -330.42344 0 102400 -330.42344 -330.42344 0.19509808 0.63645831 0.51376582 -0.56492988 -330.42344 0 102500 -330.42344 -330.42344 0.013782628 -0.12325583 0.088987615 0.075616102 -330.42344 0 102600 -330.42344 -330.42344 0.0022211402 -0.0031498529 0.0041859052 0.0056273685 -330.42344 0 102625 -330.42344 -330.42344 -0.0063733313 -0.0069122476 -0.0070579768 -0.0051497696 -330.42344 0 Loop time of 0.786425 on 1 procs for 427 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 = -330.423422164 -330.423444273 -330.423444273 Force two-norm initial, final = 0.0739932 1.70426e-05 Force max component initial, final = 0.0561802 8.73805e-06 Final line search alpha, max atom move = 1 8.73805e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64002 | 0.64002 | 0.64002 | 0.0 | 81.38 Neigh | 0.018854 | 0.018854 | 0.018854 | 0.0 | 2.40 Comm | 0.043163 | 0.043163 | 0.043163 | 0.0 | 5.49 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.07 Other | | 0.08376 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 102625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102625 -330.42913 -330.42913 -16.88519 25.371496 -28.881082 -47.145985 -330.42913 0 102700 -330.42916 -330.42916 0.21322094 0.58623003 0.63596829 -0.58253548 -330.42916 0 102800 -330.42916 -330.42916 0.21943406 0.30251907 0.40117083 -0.04538772 -330.42916 0 102900 -330.42916 -330.42916 0.35458213 0.0025608525 0.30537491 0.75581062 -330.42916 0 103000 -330.42916 -330.42916 -0.011138287 0.082626775 0.056692951 -0.17273459 -330.42916 0 103100 -330.42916 -330.42916 -0.066513272 -0.044088517 -0.19347664 0.038025339 -330.42916 0 103183 -330.42916 -330.42916 0.022822851 0.0048627738 -0.0052801865 0.068885965 -330.42916 0 Loop time of 0.826836 on 1 procs for 558 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.42913484 -330.429158339 -330.429158339 Force two-norm initial, final = 0.0770543 9.36966e-05 Force max component initial, final = 0.0583676 8.52838e-05 Final line search alpha, max atom move = 1 8.52838e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69275 | 0.69275 | 0.69275 | 0.0 | 83.78 Neigh | 0.0068848 | 0.0068848 | 0.0068848 | 0.0 | 0.83 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 7.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.07 Other | | 0.06867 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 103183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103183 -330.43489 -330.43489 -16.856615 26.959864 -29.912179 -47.617531 -330.43489 0 103200 -330.43491 -330.43491 2.6090765 10.359832 7.166638 -9.6992408 -330.43491 0 103300 -330.43491 -330.43491 0.63687772 0.87266673 0.4412443 0.59672212 -330.43491 0 103400 -330.43491 -330.43491 0.043942919 0.025731167 0.050329681 0.055767909 -330.43491 0 103500 -330.43491 -330.43491 0.0016408369 0.0041351333 0.002851445 -0.0020640678 -330.43491 0 103600 -330.43491 -330.43491 0.00030096432 0.00018987764 0.00039832379 0.00031469152 -330.43491 0 103700 -330.43491 -330.43491 3.5823763e-06 7.9032536e-06 1.3325762e-06 1.511299e-06 -330.43491 0 103800 -330.43491 -330.43491 7.3514773e-07 4.1104389e-07 5.6813647e-07 1.2262628e-06 -330.43491 0 103900 -330.43491 -330.43491 2.0349216e-08 2.4015088e-08 -1.4100419e-07 1.7803675e-07 -330.43491 0 103987 -330.43491 -330.43491 1.1952434e-09 6.1643374e-10 3.6917027e-09 -7.2240632e-10 -330.43491 0 Loop time of 0.651605 on 1 procs for 804 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 = -330.434886371 -330.434911216 -330.434911216 Force two-norm initial, final = 0.0789423 1.39079e-11 Force max component initial, final = 0.0589504 4.57034e-12 Final line search alpha, max atom move = 1 4.57034e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56131 | 0.56131 | 0.56131 | 0.0 | 86.14 Neigh | 0.0060122 | 0.0060122 | 0.0060122 | 0.0 | 0.92 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 3.01 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.13 Other | | 0.06366 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 103987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103987 -330.44066 -330.44066 -16.781153 28.02572 -30.526034 -47.843146 -330.44066 0 104000 -330.44068 -330.44068 -8.9230702 2.2755478 -6.3241294 -22.720629 -330.44068 0 104100 -330.44068 -330.44068 0.27995705 0.5676902 0.3524889 -0.080307949 -330.44068 0 104200 -330.44069 -330.44069 0.33088568 0.47112161 0.36022056 0.16131488 -330.44069 0 104300 -330.44069 -330.44069 0.1656786 0.20374184 0.24179198 0.051501969 -330.44069 0 104400 -330.44069 -330.44069 0.0012969614 0.01611659 0.035062816 -0.047288522 -330.44069 0 104500 -330.44069 -330.44069 -0.01259211 -0.042684343 0.00020145807 0.0047065557 -330.44069 0 104600 -330.44069 -330.44069 0.0020435628 0.002503624 0.0015294908 0.0020975737 -330.44069 0 104700 -330.44069 -330.44069 1.1473525e-06 -2.8169421e-05 -1.2910682e-05 4.452216e-05 -330.44069 0 104800 -330.44069 -330.44069 -1.4856704e-07 -8.074468e-08 -1.7249697e-07 -1.9245947e-07 -330.44069 0 104896 -330.44069 -330.44069 -3.4178417e-10 -5.1131421e-10 -4.4496101e-10 -6.9077275e-11 -330.44069 0 Loop time of 0.952787 on 1 procs for 909 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 = -330.440659988 -330.440685142 -330.440685142 Force two-norm initial, final = 0.0800683 2.24337e-12 Force max component initial, final = 0.0592289 6.3296e-13 Final line search alpha, max atom move = 1 6.3296e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84082 | 0.84082 | 0.84082 | 0.0 | 88.25 Neigh | 0.0052953 | 0.0052953 | 0.0052953 | 0.0 | 0.56 Comm | 0.040558 | 0.040558 | 0.040558 | 0.0 | 4.26 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.06506 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104896 -330.44643 -330.44643 -16.56594 29.221858 -31.193114 -47.726564 -330.44643 0 104900 -330.44644 -330.44644 -27.694146 -53.098089 0.44667684 -30.431026 -330.44644 0 105000 -330.44646 -330.44646 2.2714337 4.5972945 0.88587736 1.3311292 -330.44646 0 105100 -330.44646 -330.44646 -0.39831766 -0.35265164 -0.20489456 -0.63740677 -330.44646 0 105200 -330.44646 -330.44646 -0.21824681 -0.32130324 -0.22998142 -0.10345578 -330.44646 0 105300 -330.44646 -330.44646 -0.024726046 -0.021760133 -0.017675139 -0.034742865 -330.44646 0 105400 -330.44646 -330.44646 -0.016674427 -0.012710299 -0.0082146977 -0.029098283 -330.44646 0 105419 -330.44646 -330.44646 -0.017643788 -0.016100422 -0.016403676 -0.020427267 -330.44646 0 Loop time of 0.793171 on 1 procs for 523 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 = -330.446433997 -330.446458989 -330.446458989 Force two-norm initial, final = 0.0809885 4.11323e-05 Force max component initial, final = 0.0590836 2.52887e-05 Final line search alpha, max atom move = 1 2.52887e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65605 | 0.65605 | 0.65605 | 0.0 | 82.71 Neigh | 0.009325 | 0.009325 | 0.009325 | 0.0 | 1.18 Comm | 0.047856 | 0.047856 | 0.047856 | 0.0 | 6.03 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.07 Other | | 0.07928 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 105419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105419 -330.45219 -330.45219 -16.4884 30.468383 -32.089535 -47.844047 -330.45219 0 105500 -330.45221 -330.45221 0.91943363 0.46163654 1.5373449 0.75931944 -330.45221 0 105600 -330.45221 -330.45221 -0.13444236 -0.19509544 -0.19926689 -0.0089647372 -330.45221 0 105700 -330.45221 -330.45221 -0.0015668933 0.0016214781 0.0005437756 -0.0068659337 -330.45221 0 105800 -330.45221 -330.45221 -1.3575355e-07 -6.7709715e-06 5.3911759e-06 9.7253492e-07 -330.45221 0 105900 -330.45221 -330.45221 1.2057766e-07 -4.2375214e-08 1.1154521e-07 2.9256298e-07 -330.45221 0 105963 -330.45221 -330.45221 2.1699344e-09 1.3438065e-09 4.6452564e-09 5.2074014e-10 -330.45221 0 Loop time of 0.397567 on 1 procs for 544 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 = -330.452189557 -330.452214785 -330.452214785 Force two-norm initial, final = 0.0823173 7.96267e-12 Force max component initial, final = 0.0592281 5.7506e-12 Final line search alpha, max atom move = 1 5.7506e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34442 | 0.34442 | 0.34442 | 0.0 | 86.63 Neigh | 0.0046339 | 0.0046339 | 0.0046339 | 0.0 | 1.17 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 2.86 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03654 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 105963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105963 -330.4579 -330.4579 -16.352741 31.12054 -32.588689 -47.590073 -330.4579 0 106000 -330.45793 -330.45793 -1.3074665 -4.3996161 3.4669839 -2.9897674 -330.45793 0 106100 -330.45793 -330.45793 -0.27049532 -0.60264854 -0.01449249 -0.19434494 -330.45793 0 106179 -330.45793 -330.45793 -0.003147071 0.0088947923 0.008172312 -0.026508317 -330.45793 0 Loop time of 0.176533 on 1 procs for 216 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457904522 -330.45793015 -330.45793015 Force two-norm initial, final = 0.0827509 3.72797e-05 Force max component initial, final = 0.0589128 3.2816e-05 Final line search alpha, max atom move = 1 3.2816e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1499 | 0.1499 | 0.1499 | 0.0 | 84.92 Neigh | 0.004601 | 0.004601 | 0.004601 | 0.0 | 2.61 Comm | 0.0051901 | 0.0051901 | 0.0051901 | 0.0 | 2.94 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.12 Other | | 0.01659 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 106179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106179 -330.46356 -330.46356 -15.568703 32.416789 -33.043361 -46.079536 -330.46356 0 106200 -330.46358 -330.46358 1.447478 2.1283296 0.68457031 1.5295342 -330.46358 0 106300 -330.46358 -330.46358 1.1410826 0.46555505 2.3339781 0.62371481 -330.46358 0 106400 -330.46358 -330.46358 0.073323494 0.71471806 -0.10076014 -0.39398745 -330.46358 0 106500 -330.46358 -330.46358 0.17464871 0.10424218 0.083698739 0.33600521 -330.46358 0 106600 -330.46358 -330.46358 -0.0059396531 -0.008482878 -0.0052941253 -0.0040419559 -330.46358 0 106700 -330.46358 -330.46358 -2.410509e-06 7.4186134e-06 -1.884057e-05 4.19043e-06 -330.46358 0 106753 -330.46358 -330.46358 -6.1562824e-06 -5.9200559e-06 -4.2242752e-06 -8.3245161e-06 -330.46358 0 Loop time of 0.424683 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463560018 -330.463584386 -330.463584386 Force two-norm initial, final = 0.0823557 1.60163e-08 Force max component initial, final = 0.0570419 1.03052e-08 Final line search alpha, max atom move = 1 1.03052e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36516 | 0.36516 | 0.36516 | 0.0 | 85.98 Neigh | 0.0074415 | 0.0074415 | 0.0074415 | 0.0 | 1.75 Comm | 0.012238 | 0.012238 | 0.012238 | 0.0 | 2.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.12 Other | | 0.03923 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 106753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106753 -330.46913 -330.46913 -15.12356 32.885523 -33.369374 -44.886828 -330.46913 0 106800 -330.46915 -330.46915 -2.5331791 -4.4745351 -0.61436579 -2.5106365 -330.46915 0 106900 -330.46916 -330.46916 0.0055074613 0.08008645 0.036724765 -0.10028883 -330.46916 0 107000 -330.46916 -330.46916 0.0025367059 0.0033480272 -0.0028417507 0.0071038413 -330.46916 0 107100 -330.46916 -330.46916 -0.0003664256 -0.00087452942 -0.0008099164 0.000585169 -330.46916 0 107200 -330.46916 -330.46916 5.0928148e-07 5.2518673e-07 4.7064179e-07 5.3201593e-07 -330.46916 0 107226 -330.46916 -330.46916 9.4972579e-08 3.9604757e-07 -4.3155888e-07 3.2042905e-07 -330.46916 0 Loop time of 0.473639 on 1 procs for 473 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 = -330.469131936 -330.469155613 -330.469155613 Force two-norm initial, final = 0.0817635 8.4745e-10 Force max component initial, final = 0.0555646 5.34225e-10 Final line search alpha, max atom move = 1 5.34225e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41981 | 0.41981 | 0.41981 | 0.0 | 88.63 Neigh | 0.0073712 | 0.0073712 | 0.0073712 | 0.0 | 1.56 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 2.29 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.15 Other | | 0.03482 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107226 -330.4746 -330.4746 -14.489691 34.000011 -33.956816 -43.512268 -330.4746 0 107300 -330.47462 -330.47462 -1.1156939 -2.2002156 0.7883065 -1.9351726 -330.47462 0 107400 -330.47462 -330.47462 0.05254766 0.19690675 0.027682719 -0.066946485 -330.47462 0 107500 -330.47462 -330.47462 0.0011922894 0.0036746114 0.0023560494 -0.0024537927 -330.47462 0 107600 -330.47462 -330.47462 2.1349749e-06 -0.00016429028 -0.00019142607 0.00036212127 -330.47462 0 107700 -330.47462 -330.47462 2.8075657e-08 1.5230758e-08 4.4777069e-08 2.4219144e-08 -330.47462 0 107736 -330.47462 -330.47462 -9.3396557e-08 -2.053148e-07 -1.4335979e-07 6.8484916e-08 -330.47462 0 Loop time of 0.367624 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474598062 -330.474620255 -330.474620255 Force two-norm initial, final = 0.0815845 3.23328e-10 Force max component initial, final = 0.0538623 2.54135e-10 Final line search alpha, max atom move = 1 2.54135e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31907 | 0.31907 | 0.31907 | 0.0 | 86.79 Neigh | 0.0034823 | 0.0034823 | 0.0034823 | 0.0 | 0.95 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 2.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.12 Other | | 0.03394 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 107736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107736 -330.47993 -330.47993 -14.479174 34.228435 -34.566941 -43.099017 -330.47993 0 107800 -330.47996 -330.47996 -0.13226494 -1.6752335 1.453088 -0.1746493 -330.47996 0 107900 -330.47996 -330.47996 0.18862968 0.10748065 0.48768138 -0.02927299 -330.47996 0 108000 -330.47996 -330.47996 0.032729324 0.016738782 0.073363246 0.0080859451 -330.47996 0 108100 -330.47996 -330.47996 0.00019613441 0.0048545241 0.0010604908 -0.0053266117 -330.47996 0 108200 -330.47996 -330.47996 0.00015579257 0.00022667917 0.00034188804 -0.00010118951 -330.47996 0 108300 -330.47996 -330.47996 2.2105805e-07 3.3089214e-08 3.5420064e-08 5.9466486e-07 -330.47996 0 108400 -330.47996 -330.47996 7.4840941e-10 9.8453734e-10 5.5881252e-10 7.0187837e-10 -330.47996 0 108416 -330.47996 -330.47996 1.1665282e-09 2.0514799e-09 3.2481747e-09 -1.8000699e-09 -330.47996 0 Loop time of 0.517951 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 = -330.479934352 -330.479956323 -330.479956323 Force two-norm initial, final = 0.0817641 1.04779e-11 Force max component initial, final = 0.0533499 4.0208e-12 Final line search alpha, max atom move = 1 4.0208e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44966 | 0.44966 | 0.44966 | 0.0 | 86.82 Neigh | 0.0050943 | 0.0050943 | 0.0050943 | 0.0 | 0.98 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 2.82 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.04782 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 108416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108416 -330.48512 -330.48512 -13.719712 35.30665 -35.076423 -41.389362 -330.48512 0 108500 -330.48514 -330.48514 1.3349188 0.80924267 1.3274461 1.8680677 -330.48514 0 108600 -330.48514 -330.48514 0.27352925 1.1213562 -0.61044997 0.30968156 -330.48514 0 108700 -330.48514 -330.48514 -0.024849219 0.00039036621 -0.036291279 -0.038646742 -330.48514 0 108800 -330.48514 -330.48514 -0.00055359018 0.00078472041 -0.0011341363 -0.0013113547 -330.48514 0 108889 -330.48514 -330.48514 5.5964511e-05 7.1866049e-05 0.00038992641 -0.00029389893 -330.48514 0 Loop time of 0.620126 on 1 procs for 473 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 = -330.485116079 -330.48513661 -330.48513661 Force two-norm initial, final = 0.0813317 7.39509e-07 Force max component initial, final = 0.0512329 4.8267e-07 Final line search alpha, max atom move = 1 4.8267e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51961 | 0.51961 | 0.51961 | 0.0 | 83.79 Neigh | 0.0058575 | 0.0058575 | 0.0058575 | 0.0 | 0.94 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 1.73 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.08 Other | | 0.08336 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 108889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108889 -330.49012 -330.49012 -13.422498 35.664218 -35.674373 -40.257339 -330.49012 0 108900 -330.49013 -330.49013 -16.269101 -33.045602 -8.2640058 -7.4976952 -330.49013 0 109000 -330.49014 -330.49014 0.061463936 -0.035204664 0.010920215 0.20867626 -330.49014 0 109100 -330.49014 -330.49014 0.037839476 -0.018317265 0.093062582 0.038773111 -330.49014 0 109200 -330.49014 -330.49014 0.024363385 0.092339337 -0.021904215 0.0026550331 -330.49014 0 109300 -330.49014 -330.49014 0.0056471264 0.012827935 0.0012099858 0.0029034589 -330.49014 0 109400 -330.49014 -330.49014 -5.4148386e-05 -6.8558328e-05 -0.00011068318 1.6796345e-05 -330.49014 0 109500 -330.49014 -330.49014 -1.261247e-06 -1.0286997e-06 -1.42939e-06 -1.3256514e-06 -330.49014 0 109526 -330.49014 -330.49014 -1.8034911e-08 -1.7896192e-09 -4.2216912e-08 -1.0098203e-08 -330.49014 0 Loop time of 0.484688 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.490119493 -330.490139041 -330.490139041 Force two-norm initial, final = 0.0810388 5.59163e-11 Force max component initial, final = 0.049831 5.22576e-11 Final line search alpha, max atom move = 1 5.22576e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41954 | 0.41954 | 0.41954 | 0.0 | 86.56 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 0.98 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 2.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04579 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109526 -330.49492 -330.49492 -12.842627 36.110505 -36.088278 -38.550107 -330.49492 0 109600 -330.49493 -330.49493 -1.0396111 -0.37855999 -2.7568439 0.016570424 -330.49493 0 109700 -330.49493 -330.49493 0.30546108 -0.1307174 -0.011398035 1.0584987 -330.49493 0 109800 -330.49493 -330.49493 0.045655242 -0.050105252 0.13267369 0.054397288 -330.49493 0 109900 -330.49493 -330.49493 0.056044035 0.085174439 0.056365311 0.026592357 -330.49493 0 110000 -330.49493 -330.49493 0.021155421 0.0092102416 0.0365815 0.017674522 -330.49493 0 110100 -330.49493 -330.49493 0.00015854916 0.0001261931 0.00021265911 0.00013679525 -330.49493 0 110200 -330.49493 -330.49493 0.000120923 0.00013379063 0.0001712172 5.7761168e-05 -330.49493 0 110300 -330.49493 -330.49493 1.6886577e-09 3.12966e-09 2.6107545e-08 -2.4171232e-08 -330.49493 0 110316 -330.49493 -330.49493 1.4817441e-08 1.3062853e-08 1.409966e-08 1.7289811e-08 -330.49493 0 Loop time of 1.18725 on 1 procs for 790 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 = -330.494916001 -330.494934341 -330.494934341 Force two-norm initial, final = 0.0802499 3.41018e-11 Force max component initial, final = 0.0477172 2.14017e-11 Final line search alpha, max atom move = 1 2.14017e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 88.72 Neigh | 0.0033445 | 0.0033445 | 0.0033445 | 0.0 | 0.28 Comm | 0.0488 | 0.0488 | 0.0488 | 0.0 | 4.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.07 Other | | 0.08083 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 110316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110316 -330.49948 -330.49948 -13.053182 36.540573 -37.292879 -38.407239 -330.49948 0 110400 -330.4995 -330.4995 -0.49855066 -0.060948403 0.061633177 -1.4963368 -330.4995 0 110500 -330.4995 -330.4995 -0.027293402 -0.075029536 0.2366497 -0.24350037 -330.4995 0 110600 -330.4995 -330.4995 -0.0037488349 -0.0039180838 -0.0049434892 -0.0023849318 -330.4995 0 110700 -330.4995 -330.4995 -0.00022848583 0.00013499409 -0.00049314577 -0.0003273058 -330.4995 0 110800 -330.4995 -330.4995 1.7389795e-06 1.7720234e-06 1.7409011e-06 1.704014e-06 -330.4995 0 110900 -330.4995 -330.4995 -1.678886e-08 -3.4865819e-08 -1.1543159e-08 -3.9576025e-09 -330.4995 0 110978 -330.4995 -330.4995 9.8150016e-11 3.7596496e-09 -8.4194015e-10 -2.6232594e-09 -330.4995 0 Loop time of 0.635759 on 1 procs for 662 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 = -330.49948097 -330.499498853 -330.499498853 Force two-norm initial, final = 0.0812679 7.41457e-12 Force max component initial, final = 0.0475397 4.6533e-12 Final line search alpha, max atom move = 1 4.6533e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54812 | 0.54812 | 0.54812 | 0.0 | 86.22 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 4.10 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 2.28 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.10 Other | | 0.04636 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110978 -330.50378 -330.50378 -12.107024 36.794342 -37.361416 -35.753997 -330.50378 0 111000 -330.5038 -330.5038 2.0443907 3.2393231 4.0804983 -1.1866492 -330.5038 0 111100 -330.5038 -330.5038 -0.43503525 0.60270772 -1.3498391 -0.55797437 -330.5038 0 111200 -330.5038 -330.5038 -0.34503983 -0.79398085 0.179973 -0.42111165 -330.5038 0 111300 -330.5038 -330.5038 -0.040551751 -0.1609288 -0.053451847 0.092725397 -330.5038 0 111400 -330.5038 -330.5038 -0.00414481 0.00047469598 -0.0069661827 -0.0059429434 -330.5038 0 111500 -330.5038 -330.5038 -6.3797374e-07 1.2908959e-05 1.5893988e-05 -3.0716867e-05 -330.5038 0 111600 -330.5038 -330.5038 -7.7422445e-09 1.4412335e-07 -4.5525782e-08 -1.2182431e-07 -330.5038 0 111626 -330.5038 -330.5038 -6.4517637e-09 2.5167947e-08 5.1288533e-09 -4.9652092e-08 -330.5038 0 Loop time of 0.490678 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.503783469 -330.503799663 -330.503799663 Force two-norm initial, final = 0.0794871 7.02463e-11 Force max component initial, final = 0.0462447 6.14589e-11 Final line search alpha, max atom move = 1 6.14589e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42433 | 0.42433 | 0.42433 | 0.0 | 86.48 Neigh | 0.0049081 | 0.0049081 | 0.0049081 | 0.0 | 1.00 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 2.89 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.13 Other | | 0.04647 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111626 -330.5078 -330.5078 -10.684535 37.51896 -37.339516 -32.233048 -330.5078 0 111700 -330.50781 -330.50781 0.79605034 0.35666215 0.38406348 1.6474254 -330.50781 0 111800 -330.50781 -330.50781 0.21478559 0.003834269 0.4377642 0.20275831 -330.50781 0 111900 -330.50781 -330.50781 0.11071777 0.11720427 0.20159113 0.013357913 -330.50781 0 112000 -330.50781 -330.50781 0.0070300388 0.0062920329 0.0057096163 0.0090884671 -330.50781 0 112100 -330.50781 -330.50781 0.0011383746 0.0027968012 -0.00099165716 0.0016099796 -330.50781 0 112160 -330.50781 -330.50781 0.0032507118 0.0025458499 0.0049805261 0.0022257594 -330.50781 0 Loop time of 0.462521 on 1 procs for 534 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 = -330.507800946 -330.507814643 -330.507814643 Force two-norm initial, final = 0.0774805 7.50303e-06 Force max component initial, final = 0.0464392 6.16484e-06 Final line search alpha, max atom move = 1 6.16484e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39531 | 0.39531 | 0.39531 | 0.0 | 85.47 Neigh | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.28 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 2.54 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.05346 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112160 -330.5115 -330.5115 -10.660543 37.357955 -38.132862 -31.206721 -330.5115 0 112200 -330.51151 -330.51151 -0.16758215 -0.4623975 -0.18319974 0.14285078 -330.51151 0 112300 -330.51151 -330.51151 0.036638423 0.16903869 -0.0010926912 -0.05803073 -330.51151 0 112400 -330.51151 -330.51151 0.033037953 0.029893864 0.042454023 0.026765972 -330.51151 0 112500 -330.51151 -330.51151 2.0932457e-05 3.3665873e-05 -0.00016506668 0.00019419818 -330.51151 0 112600 -330.51151 -330.51151 -9.9225189e-09 1.5923455e-08 -2.1947831e-08 -2.3743181e-08 -330.51151 0 112618 -330.51151 -330.51151 -2.657992e-07 1.5040549e-08 -4.9498126e-07 -3.174569e-07 -330.51151 0 Loop time of 0.455902 on 1 procs for 458 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 = -330.511500101 -330.511512859 -330.511512859 Force two-norm initial, final = 0.0772859 7.297e-10 Force max component initial, final = 0.0471986 6.12677e-10 Final line search alpha, max atom move = 1 6.12677e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41266 | 0.41266 | 0.41266 | 0.0 | 90.51 Neigh | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.31 Comm | 0.0095088 | 0.0095088 | 0.0095088 | 0.0 | 2.09 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.10 Other | | 0.03177 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112618 -330.51486 -330.51486 -9.8666764 37.868799 -38.7111 -28.757727 -330.51486 0 112700 -330.51487 -330.51487 -0.83303457 -0.66529656 -1.4418354 -0.39197175 -330.51487 0 112800 -330.51487 -330.51487 -0.1254821 -0.32018618 -0.21041698 0.15415684 -330.51487 0 112900 -330.51487 -330.51487 -0.15335254 0.013097273 -0.074484026 -0.39867088 -330.51487 0 113000 -330.51487 -330.51487 0.01629963 0.017128755 0.031112704 0.00065743046 -330.51487 0 113051 -330.51487 -330.51487 -0.0040545184 -0.011856253 0.0024466941 -0.0027539962 -330.51487 0 Loop time of 0.333835 on 1 procs for 433 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514856262 -330.514868031 -330.514868031 Force two-norm initial, final = 0.0765431 2.79666e-05 Force max component initial, final = 0.0479139 1.46738e-05 Final line search alpha, max atom move = 1 1.46738e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2931 | 0.2931 | 0.2931 | 0.0 | 87.80 Neigh | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.20 Comm | 0.0092051 | 0.0092051 | 0.0092051 | 0.0 | 2.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.11 Other | | 0.0304 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113051 -330.51784 -330.51784 -8.2763665 37.891829 -38.180619 -24.54031 -330.51784 0 113100 -330.51785 -330.51785 -0.74962893 0.27750824 -0.78363157 -1.7427635 -330.51785 0 113200 -330.51785 -330.51785 0.12467645 0.13793544 0.26655078 -0.030456872 -330.51785 0 113300 -330.51785 -330.51785 0.12907297 -0.065027252 0.26925836 0.18298782 -330.51785 0 113400 -330.51785 -330.51785 0.022647333 0.027808922 0.052573162 -0.012440086 -330.51785 0 113500 -330.51785 -330.51785 -0.0058318418 -0.0033364529 -0.0073014893 -0.0068575833 -330.51785 0 113600 -330.51785 -330.51785 -5.989354e-05 3.4945323e-05 -0.00012717671 -8.744923e-05 -330.51785 0 113700 -330.51785 -330.51785 -2.8466941e-05 -0.00016139335 -4.0597349e-05 0.00011658988 -330.51785 0 113800 -330.51785 -330.51785 5.114703e-07 1.2869751e-05 -1.0029277e-05 -1.3060632e-06 -330.51785 0 113858 -330.51785 -330.51785 -9.3900611e-09 -5.1773431e-09 -2.755857e-09 -2.0236983e-08 -330.51785 0 Loop time of 0.591817 on 1 procs for 807 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517839567 -330.517848765 -330.517848765 Force two-norm initial, final = 0.0736683 2.93031e-11 Force max component initial, final = 0.0472569 2.50481e-11 Final line search alpha, max atom move = 1 2.50481e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51642 | 0.51642 | 0.51642 | 0.0 | 87.26 Neigh | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.34 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 2.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05566 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113858 -330.52042 -330.52042 -7.0816703 38.09744 -38.396442 -20.946009 -330.52042 0 113900 -330.52043 -330.52043 1.5949677 1.267376 1.4705093 2.047018 -330.52043 0 114000 -330.52043 -330.52043 0.032014804 -0.021642065 0.31591237 -0.19822589 -330.52043 0 114100 -330.52043 -330.52043 0.072177927 0.042532763 0.04900021 0.12500081 -330.52043 0 114200 -330.52043 -330.52043 0.02368756 0.026794852 0.043254161 0.0010136684 -330.52043 0 114252 -330.52043 -330.52043 0.0016990756 0.0023255569 0.0019724954 0.00079917448 -330.52043 0 Loop time of 0.521182 on 1 procs for 394 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 = -330.520424988 -330.520432439 -330.520432439 Force two-norm initial, final = 0.0721606 4.50178e-06 Force max component initial, final = 0.0475237 2.87818e-06 Final line search alpha, max atom move = 1 2.87818e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48353 | 0.48353 | 0.48353 | 0.0 | 92.77 Neigh | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Comm | 0.0085976 | 0.0085976 | 0.0085976 | 0.0 | 1.65 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.07 Other | | 0.02798 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114252 -330.52258 -330.52258 -6.6432625 38.039252 -38.927622 -19.041418 -330.52258 0 114300 -330.52259 -330.52259 -0.50223476 -0.33541854 0.046824266 -1.21811 -330.52259 0 114400 -330.52259 -330.52259 -0.15548919 0.11910812 -0.22453299 -0.36104271 -330.52259 0 114500 -330.52259 -330.52259 -0.1811067 -0.11866903 -0.21909894 -0.20555214 -330.52259 0 114600 -330.52259 -330.52259 -0.028908636 -0.064943079 -0.037244872 0.015462042 -330.52259 0 114700 -330.52259 -330.52259 0.0035941988 -0.019811531 0.016106658 0.01448747 -330.52259 0 114800 -330.52259 -330.52259 -0.0049215576 -0.021810829 0.01304495 -0.0059987928 -330.52259 0 114900 -330.52259 -330.52259 -0.0015390021 -0.0095360574 0.002802699 0.0021163521 -330.52259 0 115000 -330.52259 -330.52259 -6.9721255e-05 -4.9879414e-05 -8.6766536e-05 -7.2517815e-05 -330.52259 0 115087 -330.52259 -330.52259 -9.8030166e-07 -2.4215264e-07 -4.1981466e-07 -2.2789377e-06 -330.52259 0 Loop time of 1.1257 on 1 procs for 835 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 = -330.522579209 -330.522585925 -330.522585925 Force two-norm initial, final = 0.0716806 3.62183e-09 Force max component initial, final = 0.0481809 2.82069e-09 Final line search alpha, max atom move = 1 2.82069e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99272 | 0.99272 | 0.99272 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 1.55 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.1146 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115087 -330.52428 -330.52428 -4.5603673 38.221908 -38.273607 -13.629403 -330.52428 0 115100 -330.52429 -330.52429 -0.59517208 -0.72947198 -0.91703457 -0.13900968 -330.52429 0 115200 -330.52429 -330.52429 0.25438691 0.77323882 0.14437207 -0.15445015 -330.52429 0 115300 -330.52429 -330.52429 -0.26705173 -0.32576638 -0.29888673 -0.17650208 -330.52429 0 115400 -330.52429 -330.52429 0.0042653608 0.0019287235 0.0021106638 0.008756695 -330.52429 0 115500 -330.52429 -330.52429 0.0010418797 0.0014447276 0.00071322387 0.00096768757 -330.52429 0 115600 -330.52429 -330.52429 1.9699242e-06 2.8414282e-06 1.0130614e-06 2.055283e-06 -330.52429 0 115700 -330.52429 -330.52429 1.9576475e-08 2.5573813e-08 -5.8691285e-10 3.3742526e-08 -330.52429 0 115764 -330.52429 -330.52429 -2.5701894e-08 -3.5301115e-08 -1.9956055e-08 -2.1848513e-08 -330.52429 0 Loop time of 0.828217 on 1 procs for 677 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 = -330.524281409 -330.524286341 -330.524286341 Force two-norm initial, final = 0.069225 5.72118e-11 Force max component initial, final = 0.0473712 4.36895e-11 Final line search alpha, max atom move = 1 4.36895e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72467 | 0.72467 | 0.72467 | 0.0 | 87.50 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.17 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 1.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.07 Other | | 0.08666 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115764 -330.5255 -330.5255 -3.1070943 38.318365 -38.267585 -9.3720627 -330.5255 0 115800 -330.52551 -330.52551 0.61658976 0.66067418 1.6104213 -0.42132625 -330.52551 0 115900 -330.52551 -330.52551 0.20565312 -0.00021621444 -0.045440387 0.66261595 -330.52551 0 116000 -330.52551 -330.52551 -0.36819878 -0.42821033 -0.41284549 -0.26354051 -330.52551 0 116100 -330.52551 -330.52551 -0.011235629 0.0090616567 -0.05068818 0.0079196366 -330.52551 0 116176 -330.52551 -330.52551 -0.00031829446 -0.0024913651 0.0016695828 -0.0001331011 -330.52551 0 Loop time of 0.332476 on 1 procs for 412 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 = -330.525503414 -330.525507623 -330.525507623 Force two-norm initial, final = 0.0681516 4.94151e-06 Force max component initial, final = 0.0474264 3.08337e-06 Final line search alpha, max atom move = 1 3.08337e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29201 | 0.29201 | 0.29201 | 0.0 | 87.83 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.21 Comm | 0.0090683 | 0.0090683 | 0.0090683 | 0.0 | 2.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.11 Other | | 0.03025 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116176 -330.52622 -330.52622 -2.4809716 37.98182 -38.509304 -6.9154309 -330.52622 0 116200 -330.52623 -330.52623 0.10447354 0.073525357 0.040303218 0.19959205 -330.52623 0 116278 -330.52623 -330.52623 -0.031248596 -0.069421996 -0.062909205 0.038585413 -330.52623 0 Loop time of 0.145542 on 1 procs for 102 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 = -330.526222634 -330.526226473 -330.526226473 Force two-norm initial, final = 0.0675956 0.000152125 Force max component initial, final = 0.0476626 8.5918e-05 Final line search alpha, max atom move = 1 8.5918e-05 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12129 | 0.12129 | 0.12129 | 0.0 | 83.34 Neigh | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 1.06 Comm | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 1.70 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.07 Other | | 0.0201 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116278 -330.52641 -330.52641 -0.47394239 37.82412 -37.910676 -1.3352711 -330.52641 0 116300 -330.52641 -330.52641 -1.6640069 -2.9374377 -0.030287815 -2.0242952 -330.52641 0 116400 -330.52642 -330.52642 0.057905857 0.096762255 0.029749461 0.047205855 -330.52642 0 116500 -330.52642 -330.52642 0.022118042 -0.016842702 0.054025172 0.029171658 -330.52642 0 116600 -330.52642 -330.52642 0.00070623265 0.00042005436 0.0011848321 0.00051381146 -330.52642 0 116700 -330.52642 -330.52642 0.00060153114 0.00032923477 0.0003821644 0.0010931942 -330.52642 0 116800 -330.52642 -330.52642 -1.9720321e-08 -4.3641906e-08 -4.8857388e-08 3.3338333e-08 -330.52642 0 116870 -330.52642 -330.52642 1.7172625e-08 4.8308837e-08 -8.0811143e-09 1.1290153e-08 -330.52642 0 Loop time of 0.454496 on 1 procs for 592 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 = -330.526411757 -330.526415155 -330.526415155 Force two-norm initial, final = 0.0663632 6.25476e-11 Force max component initial, final = 0.0469216 5.9788e-11 Final line search alpha, max atom move = 1 5.9788e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40079 | 0.40079 | 0.40079 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 2.70 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04081 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 Created orthogonal box = (0 0 0) to (5.00929 2.89212 136.961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67906 5.78423 7.08421 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13969 -329.13969 3400.1422 -526.09221 -526.09221 11252.611 -329.13969 0 100 -330.08951 -330.08951 404.30195 367.39319 319.10881 526.40385 -330.08951 0 200 -330.09596 -330.09596 -14.486246 -8.4617544 -6.9349187 -28.062066 -330.09596 0 300 -330.09704 -330.09704 -1.6156248 -1.9115637 2.8958293 -5.8311399 -330.09704 0 400 -330.35047 -330.35047 -289.56259 -1024.8102 721.76497 -565.64251 -330.35047 0 500 -330.4829 -330.4829 -758.77174 -346.36165 -1080.4844 -849.46917 -330.4829 0 600 -330.52325 -330.52325 321.5782 588.72535 811.00098 -434.99173 -330.52325 0 700 -330.53741 -330.53741 21.560334 40.804812 8.2390762 15.637113 -330.53741 0 800 -330.55481 -330.55481 78.433929 -85.205937 179.62363 140.88409 -330.55481 0 900 -330.55853 -330.55853 -4.1805125 0.88443896 -6.6703875 -6.7555888 -330.55853 0 1000 -330.56079 -330.56079 2.5396665 -1.2611086 2.1772243 6.7028839 -330.56079 0 1100 -330.56217 -330.56217 8.1326322 9.550639 7.728307 7.1189508 -330.56217 0 1200 -330.56426 -330.56426 -32.332083 -25.233049 -39.863901 -31.899297 -330.56426 0 1300 -330.56553 -330.56553 0.51307212 0.56569697 1.274475 -0.30095566 -330.56553 0 1400 -330.56559 -330.56559 -1.2203991 -17.832812 2.0236952 12.147919 -330.56559 0 1500 -330.56561 -330.56561 1.9975514 4.6164784 -2.0356129 3.4117886 -330.56561 0 1600 -330.56561 -330.56561 4.4897186 1.2641811 1.678156 10.526819 -330.56561 0 1700 -330.56562 -330.56562 2.4793336 1.1269259 0.47511478 5.8359601 -330.56562 0 1800 -330.56563 -330.56563 2.9603392 1.8605926 4.8398487 2.1805762 -330.56563 0 1900 -330.56564 -330.56564 -1.5486993 0.4982462 -1.9795936 -3.1647507 -330.56564 0 2000 -330.56564 -330.56564 -1.6665818 -4.2680732 -1.1076164 0.37594423 -330.56564 0 2100 -330.56564 -330.56564 -0.91671707 -1.7927177 -1.4575636 0.50013009 -330.56564 0 2200 -330.56564 -330.56564 -1.5912546 -3.2657005 -1.567955 0.059891784 -330.56564 0 2300 -330.56564 -330.56564 -1.1375389 -1.3572091 0.17422932 -2.2296369 -330.56564 0 2400 -330.56564 -330.56564 -0.39749979 0.085376331 -0.87080282 -0.40707289 -330.56564 0 2500 -330.56564 -330.56564 0.012266607 0.089262371 -0.17175406 0.11929151 -330.56564 0 2600 -330.56564 -330.56564 -0.037996327 -0.044737385 -0.04140116 -0.027850437 -330.56564 0 2611 -330.56564 -330.56564 -0.0014432504 0.0095967406 0.0020062049 -0.015932697 -330.56564 0 Loop time of 3.75273 on 1 procs for 2611 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 = -329.139694767 -330.565642661 -330.565642661 Force two-norm initial, final = 15.1183 6.07934e-05 Force max component initial, final = 13.9358 1.97326e-05 Final line search alpha, max atom move = 1 1.97326e-05 Iterations, force evaluations = 2611 5216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5959 | 2.5959 | 2.5959 | 0.0 | 69.17 Neigh | 0.65367 | 0.65367 | 0.65367 | 0.0 | 17.42 Comm | 0.17378 | 0.17378 | 0.17378 | 0.0 | 4.63 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3289 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 976 Dangerous builds = 589 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2611 -329.00282 -329.00282 3659.7291 1424.6126 -2436.7148 11991.289 -329.00282 0 2700 -330.20712 -330.20712 466.71403 544.96599 162.37756 692.79855 -330.20712 0 2800 -330.43049 -330.43049 736.22569 115.13431 1122.0346 971.5081 -330.43049 0 2900 -330.54188 -330.54188 -166.14875 -113.98618 -166.15712 -218.30295 -330.54188 0 3000 -330.55568 -330.55568 -7.691869 -4.5183127 -22.102271 3.5449769 -330.55568 0 3100 -330.55782 -330.55782 -23.913085 -17.485924 -29.304364 -24.948968 -330.55782 0 3200 -330.55863 -330.55863 -17.052861 40.034157 -19.845711 -71.347031 -330.55863 0 3300 -330.55906 -330.55906 12.346964 23.813808 9.7928057 3.4342781 -330.55906 0 3400 -330.55914 -330.55914 -0.86196893 0.026325372 -1.5699872 -1.042245 -330.55914 0 3500 -330.55928 -330.55928 3.8876293 6.0129823 6.4142987 -0.76439306 -330.55928 0 3600 -330.55932 -330.55932 17.138952 12.916106 7.5247542 30.975997 -330.55932 0 3700 -330.55944 -330.55944 -13.18025 -12.56183 0.14909294 -27.128014 -330.55944 0 3800 -330.55945 -330.55945 5.4523525 5.2174715 5.2891498 5.8504362 -330.55945 0 3900 -330.55946 -330.55946 -2.5373353 -2.2867635 -5.3241384 -0.0011039969 -330.55946 0 4000 -330.55947 -330.55947 -1.4345702 -1.2232693 -1.0087516 -2.0716898 -330.55947 0 4100 -330.55947 -330.55947 0.41720673 -0.021879518 0.59647184 0.67702785 -330.55947 0 4200 -330.55947 -330.55947 -0.11233013 0.069753659 -0.79514144 0.38839739 -330.55947 0 4300 -330.55947 -330.55947 -0.64470197 -1.2444592 -0.53728079 -0.15236593 -330.55947 0 4400 -330.55947 -330.55947 -0.045227112 -0.61764616 0.11996778 0.36199704 -330.55947 0 4500 -330.55947 -330.55947 0.059435258 0.11535851 0.010191115 0.052756152 -330.55947 0 4600 -330.55947 -330.55947 -0.0065839105 -0.001792346 -0.027901327 0.0099419411 -330.55947 0 4700 -330.55947 -330.55947 -0.14130285 -0.21812322 -0.070460653 -0.13532468 -330.55947 0 4743 -330.55947 -330.55947 0.0055740536 0.014839189 0.0023988885 -0.00051591681 -330.55947 0 Loop time of 3.13051 on 1 procs for 2132 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 = -329.002823182 -330.559470222 -330.559470222 Force two-norm initial, final = 16.43 3.49245e-05 Force max component initial, final = 14.8471 1.83267e-05 Final line search alpha, max atom move = 1 1.83267e-05 Iterations, force evaluations = 2132 4260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.317 | 2.317 | 2.317 | 0.0 | 74.01 Neigh | 0.4273 | 0.4273 | 0.4273 | 0.0 | 13.65 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 3.35 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2809 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 592 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4743 -330.32753 -330.32753 645.05962 -1181.9682 1397.8165 1719.3305 -330.32753 0 4800 -330.35376 -330.35376 74.878388 61.773319 69.601109 93.260736 -330.35376 0 4900 -330.35431 -330.35431 2.1521527 4.8226445 0.56567066 1.0681429 -330.35431 0 5000 -330.35431 -330.35431 0.858452 1.8138782 1.2198039 -0.45832611 -330.35431 0 5100 -330.35431 -330.35431 0.01105932 -0.15517437 0.17298541 0.015366927 -330.35431 0 5200 -330.35431 -330.35431 0.070943358 0.1106111 0.29257803 -0.19035906 -330.35431 0 5300 -330.35431 -330.35431 0.086286796 0.17034084 0.013734496 0.074785051 -330.35431 0 5400 -330.35431 -330.35431 0.045973753 0.061455378 0.019379783 0.057086099 -330.35431 0 5500 -330.35431 -330.35431 0.0053941522 0.037651244 -0.005467736 -0.016001051 -330.35431 0 5546 -330.35431 -330.35431 0.045915062 0.0454534 0.073334908 0.018956878 -330.35431 0 Loop time of 0.730692 on 1 procs for 803 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32753137 -330.354312595 -330.354312595 Force two-norm initial, final = 3.19058 0.000110078 Force max component initial, final = 2.12887 9.07436e-05 Final line search alpha, max atom move = 1 9.07436e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 80.85 Neigh | 0.065608 | 0.065608 | 0.065608 | 0.0 | 8.98 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 2.59 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.05453 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5546 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5546 -330.35422 -330.35422 -2.7504001 -1.3406596 -1.936816 -4.9737247 -330.35422 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5546 -330.35422 -330.35422 -2.7504001 -1.3406596 -1.936816 -4.9737247 -330.35422 0 5600 -330.35422 -330.35422 -0.0401145 -0.057696341 0.035537374 -0.098184534 -330.35422 0 5700 -330.35422 -330.35422 0.027580215 -0.020412714 0.15646241 -0.053309051 -330.35422 0 5800 -330.35422 -330.35422 -0.0042813023 0.012558768 -0.0025006297 -0.022902046 -330.35422 0 5900 -330.35422 -330.35422 -2.3910315e-05 -2.3563953e-05 -2.2775804e-05 -2.5391188e-05 -330.35422 0 6000 -330.35422 -330.35422 -1.7920229e-08 -7.4826584e-08 -1.973479e-08 4.0800687e-08 -330.35422 0 6044 -330.35422 -330.35422 3.9943937e-09 6.2326723e-09 7.8054472e-09 -2.0549384e-09 -330.35422 0 Loop time of 0.621569 on 1 procs for 498 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 = -330.354224467 -330.354224664 -330.354224664 Force two-norm initial, final = 0.00694303 1.91141e-11 Force max component initial, final = 0.00616071 9.66819e-12 Final line search alpha, max atom move = 1 9.66819e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50241 | 0.50241 | 0.50241 | 0.0 | 80.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026129 | 0.026129 | 0.026129 | 0.0 | 4.20 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.09241 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -330.35421 -330.35421 -3.2021583 -1.5628788 -2.3542005 -5.6893958 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 6044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -330.35421 -330.35421 -3.2021583 -1.5628788 -2.3542005 -5.6893958 -330.35421 0 6100 -330.35421 -330.35421 -0.1495996 0.1561434 -0.43387048 -0.17107173 -330.35421 0 6200 -330.35421 -330.35421 0.050610419 0.068945067 -0.034114744 0.11700093 -330.35421 0 6300 -330.35421 -330.35421 0.02317578 -0.0096454659 0.091840229 -0.012667424 -330.35421 0 6400 -330.35421 -330.35421 0.016428446 0.022727762 0.017113681 0.0094438942 -330.35421 0 6500 -330.35421 -330.35421 -1.2743487e-05 9.9547384e-06 0.00010763818 -0.00015582338 -330.35421 0 6600 -330.35421 -330.35421 4.7232622e-05 6.2219319e-05 3.8023722e-05 4.1454826e-05 -330.35421 0 6700 -330.35421 -330.35421 7.4497514e-08 3.704246e-09 1.0365354e-07 1.1613475e-07 -330.35421 0 6725 -330.35421 -330.35421 3.1223887e-08 -3.2526465e-08 5.6820246e-08 6.9377879e-08 -330.35421 0 Loop time of 0.778405 on 1 procs for 681 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 = -330.354214044 -330.354214295 -330.354214295 Force two-norm initial, final = 0.00801215 1.22866e-10 Force max component initial, final = 0.00704716 8.59347e-11 Final line search alpha, max atom move = 1 8.59347e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64794 | 0.64794 | 0.64794 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037996 | 0.037996 | 0.037996 | 0.0 | 4.88 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.09176 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6725 -330.35428 -330.35428 -3.6595439 -1.9084054 -2.7091985 -6.3610277 -330.35428 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 6725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6725 -330.35428 -330.35428 -3.6595439 -1.9084054 -2.7091985 -6.3610277 -330.35428 0 6800 -330.35428 -330.35428 0.17728236 0.0071294938 -0.18559801 0.71031559 -330.35428 0 6900 -330.35428 -330.35428 -0.011286551 -0.014444142 -0.021274518 0.0018590056 -330.35428 0 6932 -330.35428 -330.35428 -0.042026908 -0.036115983 -0.0066279624 -0.083336779 -330.35428 0 Loop time of 0.153433 on 1 procs for 207 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 = -330.354281016 -330.35428133 -330.35428133 Force two-norm initial, final = 0.00904733 0.000113163 Force max component initial, final = 0.00787904 0.000103225 Final line search alpha, max atom move = 1 0.000103225 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13354 | 0.13354 | 0.13354 | 0.0 | 87.04 Neigh | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.47 Comm | 0.0044177 | 0.0044177 | 0.0044177 | 0.0 | 2.88 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.13 Other | | 0.01451 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6932 -330.35424 -330.35424 1.8644835 1.0011234 1.3953047 3.1970224 -330.35424 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 6932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6932 -330.35424 -330.35424 1.8644835 1.0011234 1.3953047 3.1970224 -330.35424 0 7000 -330.35424 -330.35424 -0.027329954 -0.034178903 0.0070489319 -0.05485989 -330.35424 0 7100 -330.35424 -330.35424 -0.040902918 -0.035042135 -0.028828781 -0.058837837 -330.35424 0 7150 -330.35424 -330.35424 -0.012211666 -0.021861117 -0.012567225 -0.0022066567 -330.35424 0 Loop time of 0.263174 on 1 procs for 218 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 = -330.354238084 -330.354238167 -330.354238167 Force two-norm initial, final = 0.00458189 5.38062e-05 Force max component initial, final = 0.00395996 2.70781e-05 Final line search alpha, max atom move = 1 2.70781e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22465 | 0.22465 | 0.22465 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050082 | 0.0050082 | 0.0050082 | 0.0 | 1.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.08 Other | | 0.03326 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -330.35421 -330.35421 1.7397425 0.84872149 1.296949 3.073557 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 7150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -330.35421 -330.35421 1.7397425 0.84872149 1.296949 3.073557 -330.35421 0 7200 -330.35421 -330.35421 -0.17211184 -0.20184445 -0.19258898 -0.1219021 -330.35421 0 7300 -330.35421 -330.35421 -0.0015218261 -0.0017607142 -0.0022331426 -0.00057162142 -330.35421 0 7400 -330.35421 -330.35421 -8.9387069e-05 -3.6865668e-05 -0.0003469032 0.00011560766 -330.35421 0 7500 -330.35421 -330.35421 -1.5640933e-05 -8.483216e-07 -6.6464352e-05 2.0389875e-05 -330.35421 0 7504 -330.35421 -330.35421 -3.772912e-07 -3.3782339e-07 -4.0833299e-07 -3.8571721e-07 -330.35421 0 Loop time of 0.575867 on 1 procs for 354 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 = -330.354214218 -330.354214295 -330.354214295 Force two-norm initial, final = 0.00434515 1.0691e-08 Force max component initial, final = 0.00380703 2.19105e-09 Final line search alpha, max atom move = 1 2.19105e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50195 | 0.50195 | 0.50195 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.06 Other | | 0.05731 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7504 -330.35421 -330.35421 1.6126259 0.75475796 1.1958224 2.8872972 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 7504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7504 -330.35421 -330.35421 1.6126259 0.75475796 1.1958224 2.8872972 -330.35421 0 7600 -330.35421 -330.35421 -0.013857866 -0.01536762 -0.011471143 -0.014734836 -330.35421 0 7700 -330.35421 -330.35421 -0.00063901784 -0.0001713808 -0.00045987305 -0.0012857997 -330.35421 0 7772 -330.35421 -330.35421 -1.21553e-05 -6.4194716e-06 4.6569489e-06 -3.4703377e-05 -330.35421 0 Loop time of 0.343603 on 1 procs for 268 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3542097 -330.354209766 -330.354209766 Force two-norm initial, final = 0.00405723 5.86483e-08 Force max component initial, final = 0.00357633 4.29851e-08 Final line search alpha, max atom move = 1 4.29851e-08 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29808 | 0.29808 | 0.29808 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 4.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.08 Other | | 0.03114 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7772 -330.35422 -330.35422 1.5916044 0.80561063 1.1589444 2.8102581 -330.35422 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 7772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7772 -330.35422 -330.35422 1.5916044 0.80561063 1.1589444 2.8102581 -330.35422 0 7800 -330.35422 -330.35422 0.058400213 0.041726669 0.061290266 0.072183703 -330.35422 0 7900 -330.35422 -330.35422 0.023486683 0.047646876 -0.031234479 0.054047652 -330.35422 0 8000 -330.35422 -330.35422 0.018145162 -0.019936717 0.025673168 0.048699035 -330.35422 0 8100 -330.35422 -330.35422 0.013641433 0.016441046 0.0080533912 0.016429863 -330.35422 0 8200 -330.35422 -330.35422 0.0034769261 0.0040952229 0.0036771961 0.0026583593 -330.35422 0 8231 -330.35422 -330.35422 -1.2858941e-05 0.00026443236 -0.00031634864 1.3339451e-05 -330.35422 0 Loop time of 0.338063 on 1 procs for 459 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 = -330.354224604 -330.354224664 -330.354224664 Force two-norm initial, final = 0.00396439 5.14349e-07 Force max component initial, final = 0.00348091 3.91845e-07 Final line search alpha, max atom move = 1 3.91845e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29647 | 0.29647 | 0.29647 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094433 | 0.0094433 | 0.0094433 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.12 Other | | 0.03165 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8231 -330.35421 -330.35421 -0.79335433 -0.40927245 -0.57610606 -1.3946845 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 8231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8231 -330.35421 -330.35421 -0.79335433 -0.40927245 -0.57610606 -1.3946845 -330.35421 0 8300 -330.35421 -330.35421 -0.0019932545 1.4194085e-05 -0.0049781611 -0.0010157964 -330.35421 0 8336 -330.35421 -330.35421 -0.0072235112 -0.013684537 -0.0023902231 -0.0055957733 -330.35421 0 Loop time of 0.123663 on 1 procs for 105 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 = -330.354214766 -330.354214781 -330.354214781 Force two-norm initial, final = 0.00197045 1.96429e-05 Force max component initial, final = 0.00172752 1.69503e-05 Final line search alpha, max atom move = 1 1.69503e-05 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095028 | 0.095028 | 0.095028 | 0.0 | 76.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 1.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.08 Other | | 0.02633 | | | 21.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8336 -330.35421 -330.35421 -0.80453449 -0.41142381 -0.5842757 -1.417904 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 8336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8336 -330.35421 -330.35421 -0.80453449 -0.41142381 -0.5842757 -1.417904 -330.35421 0 8377 -330.35421 -330.35421 -0.024388821 -0.0241373 -0.024634046 -0.024395116 -330.35421 0 Loop time of 0.0777102 on 1 procs for 41 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35420975 -330.354209765 -330.354209765 Force two-norm initial, final = 0.00200214 5.86149e-05 Force max component initial, final = 0.00175628 3.05128e-05 Final line search alpha, max atom move = 1 3.05128e-05 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049679 | 0.049679 | 0.049679 | 0.0 | 63.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.05 Other | | 0.02718 | | | 34.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8377 -330.35421 -330.35421 -0.81776474 -0.40018477 -0.6046841 -1.4484253 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 8377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8377 -330.35421 -330.35421 -0.81776474 -0.40018477 -0.6046841 -1.4484253 -330.35421 0 8400 -330.35421 -330.35421 -0.019539413 -0.053550176 -0.02739227 0.022324207 -330.35421 0 8500 -330.35421 -330.35421 0.017730899 0.049571337 -0.031121546 0.034742905 -330.35421 0 8600 -330.35421 -330.35421 0.0042386109 -0.013156078 0.012022719 0.013849192 -330.35421 0 8700 -330.35421 -330.35421 0.00043058145 0.00067997839 0.00094474052 -0.00033297456 -330.35421 0 8800 -330.35421 -330.35421 1.3838904e-05 1.4484154e-05 1.0009074e-05 1.7023483e-05 -330.35421 0 8883 -330.35421 -330.35421 -1.3502108e-08 1.6488914e-07 -1.7706593e-07 -2.8329538e-08 -330.35421 0 Loop time of 0.504142 on 1 procs for 506 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 = -330.354209591 -330.35420961 -330.35420961 Force two-norm initial, final = 0.00204157 3.71683e-10 Force max component initial, final = 0.00179409 2.19322e-10 Final line search alpha, max atom move = 1 2.19322e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43816 | 0.43816 | 0.43816 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 2.05 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.09 Other | | 0.05509 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8883 -330.35421 -330.35421 -0.81861787 -0.37893342 -0.61622816 -1.460692 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 8883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8883 -330.35421 -330.35421 -0.81861787 -0.37893342 -0.61622816 -1.460692 -330.35421 0 8900 -330.35421 -330.35421 0.014785543 0.027489837 -0.013338758 0.030205549 -330.35421 0 9000 -330.35421 -330.35421 0.01891468 0.019367115 0.039192512 -0.0018155872 -330.35421 0 9100 -330.35421 -330.35421 0.0061740063 0.012618023 -0.0023609031 0.0082648993 -330.35421 0 9152 -330.35421 -330.35421 0.0072781129 -0.0059416414 0.0081369271 0.019639053 -330.35421 0 Loop time of 0.202908 on 1 procs for 269 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 = -330.354214278 -330.354214295 -330.354214295 Force two-norm initial, final = 0.00205714 2.76953e-05 Force max component initial, final = 0.00180928 2.43258e-05 Final line search alpha, max atom move = 1 2.43258e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17801 | 0.17801 | 0.17801 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056849 | 0.0056849 | 0.0056849 | 0.0 | 2.80 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.12 Other | | 0.01892 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9152 -330.35421 -330.35421 0.42148636 0.18748405 0.32127374 0.7557013 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 9152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9152 -330.35421 -330.35421 0.42148636 0.18748405 0.32127374 0.7557013 -330.35421 0 9200 -330.35421 -330.35421 -0.0065144201 -0.061435582 -0.0034417578 0.04533408 -330.35421 0 9300 -330.35421 -330.35421 -2.7778824e-05 0.00016383647 2.1998565e-05 -0.00026917151 -330.35421 0 9400 -330.35421 -330.35421 -1.8841579e-05 -0.00022221642 8.7493892e-05 7.8197793e-05 -330.35421 0 9500 -330.35421 -330.35421 -1.9057034e-06 8.9033912e-06 -2.1518514e-06 -1.246865e-05 -330.35421 0 9504 -330.35421 -330.35421 -1.0009478e-06 -1.320705e-06 1.8600306e-06 -3.5421689e-06 -330.35421 0 Loop time of 0.263633 on 1 procs for 352 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 = -330.354211344 -330.354211348 -330.354211348 Force two-norm initial, final = 0.00106203 6.06035e-09 Force max component initial, final = 0.000936044 4.38748e-09 Final line search alpha, max atom move = 1 4.38748e-09 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2324 | 0.2324 | 0.2324 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007041 | 0.007041 | 0.007041 | 0.0 | 2.67 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.11 Other | | 0.02384 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9504 -330.35421 -330.35421 0.404625 0.18556518 0.3032363 0.72507353 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 9504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9504 -330.35421 -330.35421 0.404625 0.18556518 0.3032363 0.72507353 -330.35421 0 9544 -330.35421 -330.35421 -0.00021485861 -0.02462547 -0.015274067 0.039254961 -330.35421 0 Loop time of 0.031064 on 1 procs for 40 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354209606 -330.35420961 -330.35420961 Force two-norm initial, final = 0.00101926 6.14398e-05 Force max component initial, final = 0.000898108 4.86229e-05 Final line search alpha, max atom move = 1 4.86229e-05 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027444 | 0.027444 | 0.027444 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002775 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -330.35421 -330.35421 0.39574335 0.15703364 0.27628659 0.75390983 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -330.35421 -330.35421 0.39574335 0.15703364 0.27628659 0.75390983 -330.35421 0 9600 -330.35421 -330.35421 0.014239529 0.017107651 0.014227706 0.011383231 -330.35421 0 9700 -330.35421 -330.35421 -3.2830455e-05 -9.6743656e-06 -8.517412e-05 -3.6428776e-06 -330.35421 0 9800 -330.35421 -330.35421 -1.2279681e-05 -6.505948e-06 -1.1007416e-05 -1.932568e-05 -330.35421 0 9847 -330.35421 -330.35421 -3.0112231e-08 -5.8380618e-07 -2.5114959e-07 7.4461908e-07 -330.35421 0 Loop time of 0.358121 on 1 procs for 303 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 = -330.354209078 -330.354209082 -330.354209082 Force two-norm initial, final = 0.00103243 1.3408e-09 Force max component initial, final = 0.000933826 9.22318e-10 Final line search alpha, max atom move = 1 9.22318e-10 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29291 | 0.29291 | 0.29291 | 0.0 | 81.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064118 | 0.0064118 | 0.0064118 | 0.0 | 1.79 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.08 Other | | 0.05844 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9847 -330.35421 -330.35421 0.39762767 0.19436237 0.28829071 0.71022994 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 9847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9847 -330.35421 -330.35421 0.39762767 0.19436237 0.28829071 0.71022994 -330.35421 0 9900 -330.35421 -330.35421 -0.0015893883 0.0015343521 -0.0063691097 6.6592682e-05 -330.35421 0 10000 -330.35421 -330.35421 -0.002563135 -0.0076730685 0.0015900188 -0.0016063553 -330.35421 0 10100 -330.35421 -330.35421 -0.00013909345 -0.00034845383 -2.4905953e-05 -4.3920571e-05 -330.35421 0 10136 -330.35421 -330.35421 -3.2353489e-05 -5.41288e-05 4.9290597e-06 -4.7860727e-05 -330.35421 0 Loop time of 0.461786 on 1 procs for 289 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 = -330.354209762 -330.354209766 -330.354209766 Force two-norm initial, final = 0.000997593 2.42625e-07 Force max component initial, final = 0.000879723 6.70464e-08 Final line search alpha, max atom move = 1 6.70464e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41969 | 0.41969 | 0.41969 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066416 | 0.0066416 | 0.0066416 | 0.0 | 1.44 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.07 Other | | 0.03508 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -330.35421 -330.35421 -0.19868956 -0.098150548 -0.143725 -0.35419313 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 10136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -330.35421 -330.35421 -0.19868956 -0.098150548 -0.143725 -0.35419313 -330.35421 0 10149 -330.35421 -330.35421 -0.0022155748 -0.0047976861 -0.0066264241 0.0047773859 -330.35421 0 Loop time of 0.0269499 on 1 procs for 13 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354209271 -330.354209272 -330.354209272 Force two-norm initial, final = 0.000497806 2.49429e-05 Force max component initial, final = 0.00043872 8.20779e-06 Final line search alpha, max atom move = 1 8.20779e-06 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025486 | 0.025486 | 0.025486 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.06 Other | | 0.001126 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10149 -330.35421 -330.35421 -0.20113752 -0.10106529 -0.15124596 -0.35110131 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 10149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10149 -330.35421 -330.35421 -0.20113752 -0.10106529 -0.15124596 -0.35110131 -330.35421 0 10200 -330.35421 -330.35421 -0.071900064 -0.086807436 -0.095218543 -0.033674214 -330.35421 0 10300 -330.35421 -330.35421 -0.00052348015 0.00074714708 -0.0013070423 -0.0010105453 -330.35421 0 10400 -330.35421 -330.35421 -0.0022284751 -0.0029253125 -0.001045042 -0.0027150709 -330.35421 0 10500 -330.35421 -330.35421 -0.00020359454 -0.0003017932 -9.9907694e-05 -0.00020908271 -330.35421 0 10536 -330.35421 -330.35421 -2.9403914e-06 -0.00011872204 0.00010461321 5.2876559e-06 -330.35421 0 Loop time of 0.467477 on 1 procs for 387 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 = -330.354209081 -330.354209082 -330.354209082 Force two-norm initial, final = 0.000500469 1.96989e-07 Force max component initial, final = 0.00043489 1.47054e-07 Final line search alpha, max atom move = 1 1.47054e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43042 | 0.43042 | 0.43042 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083165 | 0.0083165 | 0.0083165 | 0.0 | 1.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.08 Other | | 0.02828 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10536 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10536 -330.35421 -330.35421 -0.19833729 -0.092788648 -0.14528923 -0.35693399 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 10536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10536 -330.35421 -330.35421 -0.19833729 -0.092788648 -0.14528923 -0.35693399 -330.35421 0 10600 -330.35421 -330.35421 0.025884391 0.013866654 0.023846163 0.039940356 -330.35421 0 10679 -330.35421 -330.35421 -0.00078024037 -0.0004366154 0.0020033636 -0.0039074693 -330.35421 0 Loop time of 0.103406 on 1 procs for 143 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 = -330.354209194 -330.354209195 -330.354209195 Force two-norm initial, final = 0.000500236 5.95676e-06 Force max component initial, final = 0.000442114 4.83997e-06 Final line search alpha, max atom move = 1 4.83997e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090689 | 0.090689 | 0.090689 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029316 | 0.0029316 | 0.0029316 | 0.0 | 2.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.12 Other | | 0.009644 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10679 -330.35421 -330.35421 0.098296373 0.045438237 0.074795326 0.17465556 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 10679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10679 -330.35421 -330.35421 0.098296373 0.045438237 0.074795326 0.17465556 -330.35421 0 10700 -330.35421 -330.35421 -0.01322236 -0.016252146 -0.022565112 -0.00084982106 -330.35421 0 10800 -330.35421 -330.35421 -0.0001233898 0.00013707037 0.00041678099 -0.00092402078 -330.35421 0 10900 -330.35421 -330.35421 -0.00022584067 -0.00023927428 -0.00025216712 -0.0001860806 -330.35421 0 11000 -330.35421 -330.35421 -2.4246442e-06 -5.5068619e-06 -8.2653755e-06 6.4983049e-06 -330.35421 0 11100 -330.35421 -330.35421 5.5295095e-07 5.4743252e-07 5.2685499e-07 5.8456535e-07 -330.35421 0 11191 -330.35421 -330.35421 -1.495853e-09 -3.4575756e-09 -6.1274646e-09 5.0974813e-09 -330.35421 0 Loop time of 0.397371 on 1 procs for 512 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 = -330.3542091 -330.3542091 -330.3542091 Force two-norm initial, final = 0.000246661 1.41054e-11 Force max component initial, final = 0.000216336 7.58975e-12 Final line search alpha, max atom move = 1 7.58975e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.352 | 0.352 | 0.352 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010352 | 0.010352 | 0.010352 | 0.0 | 2.61 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.11 Other | | 0.03446 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11191 -330.35421 -330.35421 0.099266196 0.046793034 0.072587303 0.17841825 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 11191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11191 -330.35421 -330.35421 0.099266196 0.046793034 0.072587303 0.17841825 -330.35421 0 11200 -330.35421 -330.35421 -0.00022895499 0.0019563513 -0.0027993927 0.00015617651 -330.35421 0 11300 -330.35421 -330.35421 -0.00011089713 -0.00063632722 1.7537146e-05 0.0002860987 -330.35421 0 11400 -330.35421 -330.35421 -0.00017674043 -4.2144541e-05 -6.3832235e-05 -0.00042424452 -330.35421 0 11500 -330.35421 -330.35421 -1.3812101e-05 -1.4917762e-05 -1.7431899e-05 -9.086643e-06 -330.35421 0 11600 -330.35421 -330.35421 4.9036935e-07 5.0048147e-07 5.1903381e-07 4.5159279e-07 -330.35421 0 11700 -330.35421 -330.35421 -3.525867e-09 -1.6758942e-09 -2.8968497e-09 -6.0048571e-09 -330.35421 0 11715 -330.35421 -330.35421 -1.0072983e-09 5.7300381e-10 3.4612908e-09 -7.0561894e-09 -330.35421 0 Loop time of 0.460537 on 1 procs for 524 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 = -330.354209082 -330.354209082 -330.354209082 Force two-norm initial, final = 0.000250136 1.06886e-11 Force max component initial, final = 0.000220997 8.74011e-12 Final line search alpha, max atom move = 1 8.74011e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41427 | 0.41427 | 0.41427 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 2.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.03516 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11715 -330.35421 -330.35421 0.099445781 0.047707317 0.072384056 0.17824597 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 11715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11715 -330.35421 -330.35421 0.099445781 0.047707317 0.072384056 0.17824597 -330.35421 0 11800 -330.35421 -330.35421 -0.00052089768 -0.001037221 -0.00058721378 6.1741688e-05 -330.35421 0 11879 -330.35421 -330.35421 4.1688686e-05 0.00018530058 0.00020613666 -0.00026637118 -330.35421 0 Loop time of 0.1316 on 1 procs for 164 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 = -330.354209139 -330.354209139 -330.354209139 Force two-norm initial, final = 0.000250087 6.14511e-07 Force max component initial, final = 0.000220783 3.29939e-07 Final line search alpha, max atom move = 1 3.29939e-07 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11574 | 0.11574 | 0.11574 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035882 | 0.0035882 | 0.0035882 | 0.0 | 2.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.11 Other | | 0.01211 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11879 -330.35421 -330.35421 -0.049702841 -0.023788054 -0.035963412 -0.089357056 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 11879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11879 -330.35421 -330.35421 -0.049702841 -0.023788054 -0.035963412 -0.089357056 -330.35421 0 11900 -330.35421 -330.35421 -0.00089182359 0.010811804 -0.010147168 -0.0033401064 -330.35421 0 12000 -330.35421 -330.35421 3.7816287e-05 3.7900702e-05 3.6579806e-05 3.8968353e-05 -330.35421 0 12049 -330.35421 -330.35421 -4.8140451e-07 -7.1841438e-07 -3.0957281e-07 -4.1622633e-07 -330.35421 0 Loop time of 0.115904 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354209101 -330.354209101 -330.354209101 Force two-norm initial, final = 0.000125175 2.86532e-09 Force max component initial, final = 0.000110682 8.8986e-10 Final line search alpha, max atom move = 1 8.8986e-10 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10199 | 0.10199 | 0.10199 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032482 | 0.0032482 | 0.0032482 | 0.0 | 2.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.12 Other | | 0.01051 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12049 -330.35421 -330.35421 -0.049703142 -0.023741677 -0.036218433 -0.089149315 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 12049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12049 -330.35421 -330.35421 -0.049703142 -0.023741677 -0.036218433 -0.089149315 -330.35421 0 12100 -330.35421 -330.35421 -9.3849694e-05 -0.00011101586 -4.2243102e-05 -0.00012829012 -330.35421 0 12200 -330.35421 -330.35421 -1.649752e-05 -2.2311036e-05 -1.1114463e-05 -1.6067062e-05 -330.35421 0 12300 -330.35421 -330.35421 -5.9400778e-09 -1.1798009e-08 2.3143647e-08 -2.9165872e-08 -330.35421 0 12334 -330.35421 -330.35421 -1.4336416e-10 2.5549817e-09 -1.6595462e-09 -1.3255281e-09 -330.35421 0 Loop time of 0.337368 on 1 procs for 285 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 = -330.354209082 -330.354209082 -330.354209082 Force two-norm initial, final = 0.000125055 6.86823e-12 Force max component initial, final = 0.000110424 3.16472e-12 Final line search alpha, max atom move = 1 3.16472e-12 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27848 | 0.27848 | 0.27848 | 0.0 | 82.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059824 | 0.0059824 | 0.0059824 | 0.0 | 1.77 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.08 Other | | 0.05259 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12334 -330.35421 -330.35421 -0.049655494 -0.023511457 -0.036269594 -0.089185432 -330.35421 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 12334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12334 -330.35421 -330.35421 -0.049655494 -0.023511457 -0.036269594 -0.089185432 -330.35421 0 12400 -330.35421 -330.35421 -2.8793101e-06 -0.0001149508 -0.00050029962 0.00060661249 -330.35421 0 12500 -330.35421 -330.35421 -8.1419061e-06 -9.0228698e-06 -7.9878125e-06 -7.4150361e-06 -330.35421 0 12572 -330.35421 -330.35421 1.5409718e-08 2.3230583e-08 6.616805e-09 1.6381766e-08 -330.35421 0 Loop time of 0.175925 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354209082 -330.354209082 -330.354209082 Force two-norm initial, final = 0.00012506 3.98391e-11 Force max component initial, final = 0.000110469 2.87744e-11 Final line search alpha, max atom move = 1 2.87744e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15407 | 0.15407 | 0.15407 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049739 | 0.0049739 | 0.0049739 | 0.0 | 2.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.14 Other | | 0.01659 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 Created orthogonal box = (0 0 0) to (5.00929 2.89212 136.961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67906 5.78423 7.08421 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13969 -329.13969 3400.1422 -526.09221 -526.09221 11252.611 -329.13969 0 100 -330.08951 -330.08951 404.30195 367.39319 319.10881 526.40385 -330.08951 0 200 -330.09596 -330.09596 -14.486246 -8.4617544 -6.9349187 -28.062066 -330.09596 0 300 -330.09704 -330.09704 -1.6156248 -1.9115637 2.8958293 -5.8311399 -330.09704 0 400 -330.35047 -330.35047 -289.56259 -1024.8102 721.76497 -565.64251 -330.35047 0 500 -330.4829 -330.4829 -758.77174 -346.36165 -1080.4844 -849.46917 -330.4829 0 600 -330.52325 -330.52325 321.5782 588.72535 811.00098 -434.99173 -330.52325 0 700 -330.53741 -330.53741 21.560334 40.804812 8.2390762 15.637113 -330.53741 0 800 -330.55481 -330.55481 78.433929 -85.205937 179.62363 140.88409 -330.55481 0 900 -330.55853 -330.55853 -4.1805125 0.88443896 -6.6703875 -6.7555888 -330.55853 0 1000 -330.56079 -330.56079 2.5396665 -1.2611086 2.1772243 6.7028839 -330.56079 0 1100 -330.56217 -330.56217 8.1326322 9.550639 7.728307 7.1189508 -330.56217 0 1200 -330.56426 -330.56426 -32.332083 -25.233049 -39.863901 -31.899297 -330.56426 0 1300 -330.56553 -330.56553 0.51307212 0.56569697 1.274475 -0.30095566 -330.56553 0 1400 -330.56559 -330.56559 -1.2203991 -17.832812 2.0236952 12.147919 -330.56559 0 1500 -330.56561 -330.56561 1.9975514 4.6164784 -2.0356129 3.4117886 -330.56561 0 1600 -330.56561 -330.56561 4.4897186 1.2641811 1.678156 10.526819 -330.56561 0 1700 -330.56562 -330.56562 2.4793336 1.1269259 0.47511478 5.8359601 -330.56562 0 1800 -330.56563 -330.56563 2.9603392 1.8605926 4.8398487 2.1805762 -330.56563 0 1900 -330.56564 -330.56564 -1.5486993 0.4982462 -1.9795936 -3.1647507 -330.56564 0 2000 -330.56564 -330.56564 -1.6665818 -4.2680732 -1.1076164 0.37594423 -330.56564 0 2100 -330.56564 -330.56564 -0.91671707 -1.7927177 -1.4575636 0.50013009 -330.56564 0 2200 -330.56564 -330.56564 -1.5912546 -3.2657005 -1.567955 0.059891784 -330.56564 0 2300 -330.56564 -330.56564 -1.1375389 -1.3572091 0.17422932 -2.2296369 -330.56564 0 2400 -330.56564 -330.56564 -0.39749979 0.085376331 -0.87080282 -0.40707289 -330.56564 0 2500 -330.56564 -330.56564 0.012266607 0.089262371 -0.17175406 0.11929151 -330.56564 0 2600 -330.56564 -330.56564 -0.037996327 -0.044737385 -0.04140116 -0.027850437 -330.56564 0 2611 -330.56564 -330.56564 -0.0014432504 0.0095967406 0.0020062049 -0.015932697 -330.56564 0 Loop time of 3.20059 on 1 procs for 2611 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 = -329.139694767 -330.565642661 -330.565642661 Force two-norm initial, final = 15.1183 6.07934e-05 Force max component initial, final = 13.9358 1.97326e-05 Final line search alpha, max atom move = 1 1.97326e-05 Iterations, force evaluations = 2611 5216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2637 | 2.2637 | 2.2637 | 0.0 | 70.73 Neigh | 0.51901 | 0.51901 | 0.51901 | 0.0 | 16.22 Comm | 0.16141 | 0.16141 | 0.16141 | 0.0 | 5.04 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2559 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 976 Dangerous builds = 589 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2611 -329.00282 -329.00282 3659.7291 1424.6126 -2436.7148 11991.289 -329.00282 0 2700 -330.20712 -330.20712 466.71403 544.96599 162.37756 692.79855 -330.20712 0 2800 -330.43049 -330.43049 736.22569 115.13431 1122.0346 971.5081 -330.43049 0 2900 -330.54188 -330.54188 -166.14875 -113.98618 -166.15712 -218.30295 -330.54188 0 3000 -330.55568 -330.55568 -7.691869 -4.5183127 -22.102271 3.5449769 -330.55568 0 3100 -330.55782 -330.55782 -23.913085 -17.485924 -29.304364 -24.948968 -330.55782 0 3200 -330.55863 -330.55863 -17.052861 40.034157 -19.845711 -71.347031 -330.55863 0 3300 -330.55906 -330.55906 12.346964 23.813808 9.7928057 3.4342781 -330.55906 0 3400 -330.55914 -330.55914 -0.86196893 0.026325372 -1.5699872 -1.042245 -330.55914 0 3500 -330.55928 -330.55928 3.8876293 6.0129823 6.4142987 -0.76439306 -330.55928 0 3600 -330.55932 -330.55932 17.138952 12.916106 7.5247542 30.975997 -330.55932 0 3700 -330.55944 -330.55944 -13.18025 -12.56183 0.14909294 -27.128014 -330.55944 0 3800 -330.55945 -330.55945 5.4523525 5.2174715 5.2891498 5.8504362 -330.55945 0 3900 -330.55946 -330.55946 -2.5373353 -2.2867635 -5.3241384 -0.0011039969 -330.55946 0 4000 -330.55947 -330.55947 -1.4345702 -1.2232693 -1.0087516 -2.0716898 -330.55947 0 4100 -330.55947 -330.55947 0.41720673 -0.021879518 0.59647184 0.67702785 -330.55947 0 4200 -330.55947 -330.55947 -0.11233013 0.069753659 -0.79514144 0.38839739 -330.55947 0 4300 -330.55947 -330.55947 -0.64470197 -1.2444592 -0.53728079 -0.15236593 -330.55947 0 4400 -330.55947 -330.55947 -0.045227112 -0.61764616 0.11996778 0.36199704 -330.55947 0 4500 -330.55947 -330.55947 0.059435258 0.11535851 0.010191115 0.052756152 -330.55947 0 4600 -330.55947 -330.55947 -0.0065839105 -0.001792346 -0.027901327 0.0099419411 -330.55947 0 4700 -330.55947 -330.55947 -0.14130285 -0.21812322 -0.070460653 -0.13532468 -330.55947 0 4743 -330.55947 -330.55947 0.0055740536 0.014839189 0.0023988885 -0.00051591681 -330.55947 0 Loop time of 2.41304 on 1 procs for 2132 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 = -329.002823182 -330.559470222 -330.559470222 Force two-norm initial, final = 16.43 3.49245e-05 Force max component initial, final = 14.8471 1.83267e-05 Final line search alpha, max atom move = 1 1.83267e-05 Iterations, force evaluations = 2132 4260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7782 | 1.7782 | 1.7782 | 0.0 | 73.69 Neigh | 0.34997 | 0.34997 | 0.34997 | 0.0 | 14.50 Comm | 0.078539 | 0.078539 | 0.078539 | 0.0 | 3.25 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2059 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 592 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4743 -330.52451 -330.52451 -405.84175 -205.86723 -212.06848 -799.58955 -330.52451 0 4800 -330.52725 -330.52725 15.075777 81.554782 6.0330406 -42.360491 -330.52725 0 4900 -330.52744 -330.52744 0.20696742 0.68985799 -0.4731374 0.40418168 -330.52744 0 5000 -330.52744 -330.52744 -1.1090895 -1.9528955 -4.0235992 2.6492263 -330.52744 0 5100 -330.52744 -330.52744 0.0048282015 -8.0104348e-06 -0.009571814 0.024064429 -330.52744 0 5200 -330.52744 -330.52744 0.0052317954 0.02289564 -0.014181104 0.0069808504 -330.52744 0 5300 -330.52744 -330.52744 0.0091266503 -0.01862059 0.029675651 0.01632489 -330.52744 0 5400 -330.52744 -330.52744 0.010424851 0.015250567 0.034709114 -0.01868513 -330.52744 0 5500 -330.52744 -330.52744 0.0033529562 0.01066654 0.0028815239 -0.0034891956 -330.52744 0 5600 -330.52744 -330.52744 0.0015279707 0.0019389415 0.00097283776 0.0016721329 -330.52744 0 5646 -330.52744 -330.52744 0.00010392772 0.00013010851 0.00012490558 5.6769081e-05 -330.52744 0 Loop time of 1.0381 on 1 procs for 903 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 = -330.524511614 -330.527438011 -330.527438011 Force two-norm initial, final = 1.06052 2.96675e-07 Force max component initial, final = 0.990048 1.61018e-07 Final line search alpha, max atom move = 1 1.61018e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83333 | 0.83333 | 0.83333 | 0.0 | 80.27 Neigh | 0.041803 | 0.041803 | 0.041803 | 0.0 | 4.03 Comm | 0.035749 | 0.035749 | 0.035749 | 0.0 | 3.44 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.09 Other | | 0.1261 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5646 -330.30173 -330.30173 951.15402 -1120.5604 1617.3512 2356.6713 -330.30173 0 5700 -330.33759 -330.33759 -16.752882 -37.20206 -6.998638 -6.0579472 -330.33759 0 5800 -330.33882 -330.33882 32.284999 5.1596628 11.728201 79.967134 -330.33882 0 5900 -330.33885 -330.33885 1.4209759 0.55166718 2.729401 0.98185949 -330.33885 0 6000 -330.33885 -330.33885 -0.7808801 0.74479728 -0.49549742 -2.5919401 -330.33885 0 6100 -330.33885 -330.33885 -0.1413237 -0.15220795 -0.26357054 -0.0081926042 -330.33885 0 6200 -330.33885 -330.33885 0.14852735 0.11613206 0.11828863 0.21116135 -330.33885 0 6300 -330.33885 -330.33885 0.04856693 0.057724395 0.061611114 0.02636528 -330.33885 0 6328 -330.33885 -330.33885 0.024668912 0.033774442 -0.017492826 0.05772512 -330.33885 0 Loop time of 1.05524 on 1 procs for 682 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 = -330.301725359 -330.338850203 -330.338850203 Force two-norm initial, final = 3.88964 9.35491e-05 Force max component initial, final = 2.91683 7.14025e-05 Final line search alpha, max atom move = 1 7.14025e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85206 | 0.85206 | 0.85206 | 0.0 | 80.75 Neigh | 0.07967 | 0.07967 | 0.07967 | 0.0 | 7.55 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 3.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.08895 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6328 -330.33873 -330.33873 0.6995062 0.4594016 0.5035905 1.1355265 -330.33873 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 6328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6328 -330.33873 -330.33873 0.6995062 0.4594016 0.5035905 1.1355265 -330.33873 0 6400 -330.33873 -330.33873 0.0097503196 -0.006746207 0.12037124 -0.084374077 -330.33873 0 6500 -330.33873 -330.33873 0.0023976195 0.0018413195 0.013387546 -0.0080360071 -330.33873 0 6600 -330.33873 -330.33873 0.00041376166 4.1450368e-05 0.0004315659 0.0007682687 -330.33873 0 6630 -330.33873 -330.33873 0.0019526883 0.0023911469 0.0032299736 0.00023694454 -330.33873 0 Loop time of 0.489496 on 1 procs for 302 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 = -330.338733304 -330.338733389 -330.338733389 Force two-norm initial, final = 0.00194121 7.08601e-06 Force max component initial, final = 0.00140624 4.00001e-06 Final line search alpha, max atom move = 1 4.00001e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39072 | 0.39072 | 0.39072 | 0.0 | 79.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031593 | 0.031593 | 0.031593 | 0.0 | 6.45 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.08 Other | | 0.06674 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6630 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6630 -330.33869 -330.33869 0.18757484 0.067963038 0.17886532 0.31589616 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 6630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6630 -330.33869 -330.33869 0.18757484 0.067963038 0.17886532 0.31589616 -330.33869 0 6700 -330.33869 -330.33869 -0.0066246662 0.0026270728 0.0083803774 -0.030881449 -330.33869 0 6800 -330.33869 -330.33869 0.012733117 0.041994187 -0.0071562189 0.0033613821 -330.33869 0 6900 -330.33869 -330.33869 0.0023482059 0.016615574 0.015047071 -0.024618027 -330.33869 0 7000 -330.33869 -330.33869 0.0001373081 0.00013154983 0.00014475354 0.00013562093 -330.33869 0 7018 -330.33869 -330.33869 0.00079862837 0.0018103886 0.0049487305 -0.004363234 -330.33869 0 Loop time of 0.367091 on 1 procs for 388 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 = -330.338693745 -330.338693822 -330.338693822 Force two-norm initial, final = 0.00106985 8.73444e-06 Force max component initial, final = 0.000446527 6.12852e-06 Final line search alpha, max atom move = 1 6.12852e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31896 | 0.31896 | 0.31896 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010557 | 0.010557 | 0.010557 | 0.0 | 2.88 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.12 Other | | 0.03706 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7018 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -330.33873 -330.33873 -0.21258223 -0.077899937 -0.19908646 -0.36076028 -330.33873 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 7018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7018 -330.33873 -330.33873 -0.21258223 -0.077899937 -0.19908646 -0.36076028 -330.33873 0 7100 -330.33873 -330.33873 0.023490454 -0.027800514 0.010297174 0.087974702 -330.33873 0 7200 -330.33873 -330.33873 0.0010755182 -0.00091773771 0.0065232375 -0.0023789451 -330.33873 0 7300 -330.33873 -330.33873 0.00027143711 0.00055847873 8.9056053e-05 0.00016677653 -330.33873 0 7400 -330.33873 -330.33873 -2.7425146e-08 -9.8638379e-08 -2.969246e-08 4.60554e-08 -330.33873 0 7475 -330.33873 -330.33873 1.6573843e-08 7.5419501e-08 -1.2245296e-08 -1.3452676e-08 -330.33873 0 Loop time of 0.681008 on 1 procs for 457 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 = -330.338731409 -330.338731489 -330.338731489 Force two-norm initial, final = 0.00111187 9.6558e-11 Force max component initial, final = 0.000461749 9.33997e-11 Final line search alpha, max atom move = 1 9.33997e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6115 | 0.6115 | 0.6115 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011929 | 0.011929 | 0.011929 | 0.0 | 1.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.08 Other | | 0.05695 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -330.3387 -330.3387 0.15528117 0.044980936 0.15074633 0.27011623 -330.3387 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -330.3387 -330.3387 0.15528117 0.044980936 0.15074633 0.27011623 -330.3387 0 7500 -330.3387 -330.3387 0.17796543 0.091460838 0.24487889 0.19755658 -330.3387 0 7600 -330.3387 -330.3387 0.0015924272 0.0012064026 0.0021685483 0.0014023309 -330.3387 0 7700 -330.3387 -330.3387 0.00077850008 -0.0017310367 0.0027822984 0.0012842385 -330.3387 0 7800 -330.3387 -330.3387 9.7306703e-06 -2.0509094e-05 3.3738378e-05 1.5962727e-05 -330.3387 0 7900 -330.3387 -330.3387 5.311949e-09 6.3412758e-09 3.050382e-09 6.5441893e-09 -330.3387 0 7933 -330.3387 -330.3387 -1.4560423e-07 -7.4521389e-08 -2.0018928e-07 -1.6210202e-07 -330.3387 0 Loop time of 0.475465 on 1 procs for 458 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 = -330.338702987 -330.338703007 -330.338703007 Force two-norm initial, final = 0.0006311 3.33331e-10 Force max component initial, final = 0.000334512 2.47915e-10 Final line search alpha, max atom move = 1 2.47915e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41863 | 0.41863 | 0.41863 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01241 | 0.01241 | 0.01241 | 0.0 | 2.61 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.12 Other | | 0.04375 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7933 -330.33869 -330.33869 0.058934918 0.033587241 0.055141378 0.088076136 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 7933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7933 -330.33869 -330.33869 0.058934918 0.033587241 0.055141378 0.088076136 -330.33869 0 8000 -330.33869 -330.33869 0.032240977 0.10330753 -0.029723504 0.023138903 -330.33869 0 8100 -330.33869 -330.33869 0.012164977 0.026147901 0.016242737 -0.005895708 -330.33869 0 8200 -330.33869 -330.33869 0.0033358345 -0.00054035648 0.0047124271 0.0058354329 -330.33869 0 8300 -330.33869 -330.33869 0.0045969775 0.0017628928 0.0079081122 0.0041199275 -330.33869 0 8400 -330.33869 -330.33869 2.4318514e-05 2.8844537e-05 1.9927626e-05 2.4183378e-05 -330.33869 0 8481 -330.33869 -330.33869 -1.8954661e-07 -6.9492669e-07 -4.8166842e-08 1.7445369e-07 -330.33869 0 Loop time of 0.537716 on 1 procs for 548 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 = -330.338693802 -330.338693822 -330.338693822 Force two-norm initial, final = 0.000506133 8.92263e-10 Force max component initial, final = 0.000219161 8.60599e-10 Final line search alpha, max atom move = 1 8.60599e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44992 | 0.44992 | 0.44992 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 2.62 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.07294 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8481 -330.3387 -330.3387 -0.040786281 -0.022941068 -0.03896519 -0.060452584 -330.3387 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8481 -330.3387 -330.3387 -0.040786281 -0.022941068 -0.03896519 -0.060452584 -330.3387 0 8500 -330.3387 -330.3387 0.038434867 -0.08472828 0.11613543 0.083897447 -330.3387 0 8600 -330.3387 -330.3387 0.018475592 -0.034405698 -0.0051536911 0.094986166 -330.3387 0 8700 -330.3387 -330.3387 0.001168977 -0.0019225104 0.0057904558 -0.0003610143 -330.3387 0 8800 -330.3387 -330.3387 8.7201218e-05 0.00042165382 -4.0614321e-05 -0.00011943585 -330.3387 0 8900 -330.3387 -330.3387 1.2848755e-07 -1.8284834e-06 -2.0749973e-06 4.2889434e-06 -330.3387 0 8909 -330.3387 -330.3387 1.0533944e-09 -2.4579909e-08 2.4808815e-08 2.9312767e-09 -330.3387 0 Loop time of 0.53547 on 1 procs for 428 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 = -330.338703945 -330.338703964 -330.338703964 Force two-norm initial, final = 0.000491763 1.78724e-10 Force max component initial, final = 0.000212365 3.83782e-11 Final line search alpha, max atom move = 0.5 1.91891e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43456 | 0.43456 | 0.43456 | 0.0 | 81.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 2.15 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.09 Other | | 0.08884 | | | 16.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -330.3387 -330.3387 0.026926123 0.0041852613 0.030427087 0.046166022 -330.3387 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -330.3387 -330.3387 0.026926123 0.0041852613 0.030427087 0.046166022 -330.3387 0 9000 -330.3387 -330.3387 -0.00022370139 -0.0030088786 0.00062780117 0.0017099732 -330.3387 0 9100 -330.3387 -330.3387 6.9989064e-06 -3.4654048e-05 5.7876331e-05 -2.2255637e-06 -330.3387 0 9200 -330.3387 -330.3387 -2.0643902e-06 2.3413324e-06 -3.6073967e-06 -4.9271062e-06 -330.3387 0 9244 -330.3387 -330.3387 -3.0036051e-07 -3.9236868e-07 -3.3429946e-07 -1.7441339e-07 -330.3387 0 Loop time of 0.542779 on 1 procs for 335 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338696473 -330.338696478 -330.338696478 Force two-norm initial, final = 0.000253337 9.45862e-10 Force max component initial, final = 0.000108973 4.8591e-10 Final line search alpha, max atom move = 1 4.8591e-10 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47719 | 0.47719 | 0.47719 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075703 | 0.0075703 | 0.0075703 | 0.0 | 1.39 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.07 Other | | 0.05759 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9244 -330.33869 -330.33869 0.014711753 0.018840527 0.0091717393 0.016122993 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9244 -330.33869 -330.33869 0.014711753 0.018840527 0.0091717393 0.016122993 -330.33869 0 9300 -330.33869 -330.33869 -0.022990965 0.0040999425 -0.069550668 -0.0035221677 -330.33869 0 9400 -330.33869 -330.33869 -0.02267246 -0.053852107 -0.025712917 0.011547643 -330.33869 0 9500 -330.33869 -330.33869 -0.00081749891 0.00085637866 -0.0019764446 -0.0013324308 -330.33869 0 9589 -330.33869 -330.33869 0.00028119732 0.00010911954 2.8319986e-05 0.00070615245 -330.33869 0 Loop time of 0.518322 on 1 procs for 345 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 = -330.338693817 -330.338693822 -330.338693822 Force two-norm initial, final = 0.000241128 9.09186e-07 Force max component initial, final = 0.000103472 8.74501e-07 Final line search alpha, max atom move = 1 8.74501e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46997 | 0.46997 | 0.46997 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073817 | 0.0073817 | 0.0073817 | 0.0 | 1.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.07 Other | | 0.04057 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9589 -330.3387 -330.3387 -0.020788672 -0.019753707 -0.016783892 -0.025828416 -330.3387 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9589 -330.3387 -330.3387 -0.020788672 -0.019753707 -0.016783892 -0.025828416 -330.3387 0 9600 -330.3387 -330.3387 0.011065665 0.021384837 0.058748943 -0.046936786 -330.3387 0 9700 -330.3387 -330.3387 0.00021560898 0.00045434256 0.0005526286 -0.00036014422 -330.3387 0 9800 -330.3387 -330.3387 0.00013942611 6.7406442e-05 2.404038e-05 0.00032683152 -330.3387 0 9900 -330.3387 -330.3387 1.2090829e-06 1.1173492e-06 1.1414631e-06 1.3684364e-06 -330.3387 0 10000 -330.3387 -330.3387 3.9777175e-08 1.1423594e-07 2.706141e-08 -2.1965821e-08 -330.3387 0 10027 -330.3387 -330.3387 -1.8849972e-08 -2.4999937e-08 -1.3431602e-08 -1.8118376e-08 -330.3387 0 Loop time of 0.441399 on 1 procs for 438 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 = -330.338695996 -330.338696001 -330.338696001 Force two-norm initial, final = 0.000246015 4.48445e-11 Force max component initial, final = 0.000106545 3.096e-11 Final line search alpha, max atom move = 1 3.096e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39785 | 0.39785 | 0.39785 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098412 | 0.0098412 | 0.0098412 | 0.0 | 2.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.03318 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10027 -330.33869 -330.33869 0.010362732 0.0045893137 0.010833427 0.015665456 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10027 -330.33869 -330.33869 0.010362732 0.0045893137 0.010833427 0.015665456 -330.33869 0 10100 -330.33869 -330.33869 -0.001519792 -0.0046740931 -0.00014569712 0.00026041428 -330.33869 0 10200 -330.33869 -330.33869 -0.00098844699 -0.00015845545 -0.00065717587 -0.0021497096 -330.33869 0 10208 -330.33869 -330.33869 0.00042178139 -8.1457646e-05 -0.00011851946 0.0014653213 -330.33869 0 Loop time of 0.153457 on 1 procs for 181 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338694306 -330.338694307 -330.338694307 Force two-norm initial, final = 0.000124491 1.87006e-06 Force max component initial, final = 5.40243e-05 1.81466e-06 Final line search alpha, max atom move = 1 1.81466e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13641 | 0.13641 | 0.13641 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039034 | 0.0039034 | 0.0039034 | 0.0 | 2.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.10 Other | | 0.01296 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10208 -330.33869 -330.33869 0.011301501 0.015226193 0.0060166285 0.012661681 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10208 -330.33869 -330.33869 0.011301501 0.015226193 0.0060166285 0.012661681 -330.33869 0 10296 -330.33869 -330.33869 -0.0073422823 -0.013487869 -0.016509779 0.0079708018 -330.33869 0 Loop time of 0.11866 on 1 procs for 88 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 = -330.33869382 -330.338693822 -330.338693822 Force two-norm initial, final = 0.00012268 2.84539e-05 Force max component initial, final = 5.2581e-05 2.04457e-05 Final line search alpha, max atom move = 1 2.04457e-05 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11125 | 0.11125 | 0.11125 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.06 Other | | 0.00564 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10296 -330.33869 -330.33869 -0.010247472 -0.0181111 -0.017804114 0.005172799 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10296 -330.33869 -330.33869 -0.010247472 -0.0181111 -0.017804114 0.005172799 -330.33869 0 10300 -330.33869 -330.33869 -0.040781087 -0.063961894 -0.026303479 -0.032077887 -330.33869 0 10400 -330.33869 -330.33869 -0.0018298224 0.00015641521 -0.00083697593 -0.0048089064 -330.33869 0 10500 -330.33869 -330.33869 -3.1904539e-05 -0.00015745072 -7.9698171e-05 0.00014143528 -330.33869 0 10503 -330.33869 -330.33869 3.4690639e-06 1.5100079e-05 -7.5227211e-06 2.8298339e-06 -330.33869 0 Loop time of 0.321203 on 1 procs for 207 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 = -330.338694544 -330.338694545 -330.338694545 Force two-norm initial, final = 0.000123759 3.64648e-08 Force max component initial, final = 5.0928e-05 1.87e-08 Final line search alpha, max atom move = 1 1.87e-08 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30141 | 0.30141 | 0.30141 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045378 | 0.0045378 | 0.0045378 | 0.0 | 1.41 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.07 Other | | 0.01499 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10503 -330.33869 -330.33869 0.0034034303 0.005233654 0.0016686112 0.0033080258 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10503 -330.33869 -330.33869 0.0034034303 0.005233654 0.0016686112 0.0033080258 -330.33869 0 10600 -330.33869 -330.33869 -0.0021222106 -0.0026294924 -0.0013495128 -0.0023876265 -330.33869 0 10700 -330.33869 -330.33869 -7.6700971e-06 -5.428193e-06 -8.340152e-06 -9.2419463e-06 -330.33869 0 10800 -330.33869 -330.33869 -8.3943522e-07 -1.9392298e-06 -1.5867802e-06 1.0077043e-06 -330.33869 0 10898 -330.33869 -330.33869 1.3693385e-08 8.3750284e-08 6.0882513e-08 -1.0355264e-07 -330.33869 0 Loop time of 0.483466 on 1 procs for 395 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 = -330.338694032 -330.338694032 -330.338694032 Force two-norm initial, final = 6.00205e-05 1.92708e-10 Force max component initial, final = 2.56871e-05 1.2824e-10 Final line search alpha, max atom move = 1 1.2824e-10 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43713 | 0.43713 | 0.43713 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 2.13 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.03554 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10898 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10898 -330.33869 -330.33869 -0.00050785463 -0.0007222149 -0.0003461909 -0.00045515808 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10898 -330.33869 -330.33869 -0.00050785463 -0.0007222149 -0.0003461909 -0.00045515808 -330.33869 0 10900 -330.33869 -330.33869 -0.0019739698 0.015849953 -0.01591954 -0.0058523224 -330.33869 0 11000 -330.33869 -330.33869 -2.8128952e-07 3.3498198e-06 -7.9543889e-06 3.7607005e-06 -330.33869 0 11020 -330.33869 -330.33869 -0.00027702268 -0.00024397576 -0.00021708903 -0.00037000325 -330.33869 0 Loop time of 0.110211 on 1 procs for 122 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 = -330.338693821 -330.338693822 -330.338693822 Force two-norm initial, final = 5.9237e-05 6.1363e-07 Force max component initial, final = 2.5389e-05 4.58213e-07 Final line search alpha, max atom move = 1 4.58213e-07 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095855 | 0.095855 | 0.095855 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003139 | 0.003139 | 0.003139 | 0.0 | 2.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.13 Other | | 0.01104 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11020 -330.33869 -330.33869 -0.0047925731 -0.0070516156 -0.0025092449 -0.0048168587 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 11020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11020 -330.33869 -330.33869 -0.0047925731 -0.0070516156 -0.0025092449 -0.0048168587 -330.33869 0 11100 -330.33869 -330.33869 0.0014305298 0.00071182442 0.00036815612 0.0032116087 -330.33869 0 11200 -330.33869 -330.33869 0.0041851226 0.0059735013 -0.0025908999 0.0091727663 -330.33869 0 11300 -330.33869 -330.33869 0.001537033 0.00099253289 0.001452108 0.0021664583 -330.33869 0 11346 -330.33869 -330.33869 0.00027933418 0.00013993724 -0.00059130372 0.001289369 -330.33869 0 Loop time of 0.483649 on 1 procs for 326 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 = -330.338693913 -330.338693913 -330.338693913 Force two-norm initial, final = 6.06509e-05 1.90105e-06 Force max component initial, final = 2.60478e-05 1.59676e-06 Final line search alpha, max atom move = 1 1.59676e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41738 | 0.41738 | 0.41738 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085633 | 0.0085633 | 0.0085633 | 0.0 | 1.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.05724 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -330.33869 -330.33869 0.0029967709 0.0042611348 0.00077926939 0.0039499086 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 11346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -330.33869 -330.33869 0.0029967709 0.0042611348 0.00077926939 0.0039499086 -330.33869 0 11400 -330.33869 -330.33869 3.9492437e-05 0.00072415494 0.00018546077 -0.0007911384 -330.33869 0 11471 -330.33869 -330.33869 -3.8433102e-05 -4.736313e-05 -3.8650111e-05 -2.9286066e-05 -330.33869 0 Loop time of 0.112411 on 1 procs for 125 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338693829 -330.33869383 -330.33869383 Force two-norm initial, final = 3.06388e-05 8.59202e-08 Force max component initial, final = 1.29972e-05 5.86546e-08 Final line search alpha, max atom move = 1 5.86546e-08 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097647 | 0.097647 | 0.097647 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032895 | 0.0032895 | 0.0032895 | 0.0 | 2.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.13 Other | | 0.01131 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11471 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11471 -330.33869 -330.33869 0.0017537476 0.0026058436 0.00088998906 0.0017654102 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 11471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11471 -330.33869 -330.33869 0.0017537476 0.0026058436 0.00088998906 0.0017654102 -330.33869 0 11500 -330.33869 -330.33869 0.0026824047 0.0035819744 0.0032819295 0.0011833101 -330.33869 0 11600 -330.33869 -330.33869 5.2935701e-06 2.4251326e-05 1.1926743e-05 -2.0297358e-05 -330.33869 0 11700 -330.33869 -330.33869 1.0550605e-06 1.0358388e-06 1.3464968e-06 7.8284591e-07 -330.33869 0 11800 -330.33869 -330.33869 1.0000095e-07 9.7124372e-08 7.6020766e-08 1.268577e-07 -330.33869 0 11836 -330.33869 -330.33869 6.3568603e-09 7.9034943e-09 1.0755283e-08 4.1180416e-10 -330.33869 0 Loop time of 0.409605 on 1 procs for 365 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 = -330.338693822 -330.338693822 -330.338693822 Force two-norm initial, final = 3.0058e-05 1.82081e-11 Force max component initial, final = 1.29557e-05 1.33194e-11 Final line search alpha, max atom move = 1 1.33194e-11 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36679 | 0.36679 | 0.36679 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094194 | 0.0094194 | 0.0094194 | 0.0 | 2.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.10 Other | | 0.03291 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11836 -330.33869 -330.33869 0.00070035628 0.0010087193 0.0004649742 0.00062737537 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11836 -330.33869 -330.33869 0.00070035628 0.0010087193 0.0004649742 0.00062737537 -330.33869 0 11900 -330.33869 -330.33869 6.3458183e-06 -1.6415554e-05 2.0639594e-06 3.338905e-05 -330.33869 0 12000 -330.33869 -330.33869 1.2655682e-07 2.9482066e-08 1.6502566e-07 1.8516273e-07 -330.33869 0 12100 -330.33869 -330.33869 1.0271415e-08 1.4255927e-08 9.9291164e-09 6.6292005e-09 -330.33869 0 12126 -330.33869 -330.33869 5.5564605e-09 4.3411515e-09 6.0968666e-09 6.2313635e-09 -330.33869 0 Loop time of 0.351809 on 1 procs for 290 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 = -330.338693889 -330.338693889 -330.338693889 Force two-norm initial, final = 2.9676e-05 1.21948e-11 Force max component initial, final = 1.27537e-05 7.71693e-12 Final line search alpha, max atom move = 1 7.71693e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30217 | 0.30217 | 0.30217 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023152 | 0.023152 | 0.023152 | 0.0 | 6.58 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.09 Other | | 0.02608 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12126 -330.33869 -330.33869 -0.00021776031 -0.00030670768 -0.00016712043 -0.0001794528 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 12126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12126 -330.33869 -330.33869 -0.00021776031 -0.00030670768 -0.00016712043 -0.0001794528 -330.33869 0 12200 -330.33869 -330.33869 2.5002755e-05 2.7303045e-05 2.492609e-05 2.277913e-05 -330.33869 0 12217 -330.33869 -330.33869 -8.9124429e-07 -3.7308647e-05 -5.2278942e-05 8.6913856e-05 -330.33869 0 Loop time of 0.086437 on 1 procs for 91 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338693846 -330.338693846 -330.338693846 Force two-norm initial, final = 1.48075e-05 1.36804e-07 Force max component initial, final = 6.35296e-06 1.07634e-07 Final line search alpha, max atom move = 1 1.07634e-07 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074943 | 0.074943 | 0.074943 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002507 | 0.002507 | 0.002507 | 0.0 | 2.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.12 Other | | 0.00886 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12217 -330.33869 -330.33869 -0.00048386487 -0.00074675421 -0.00034713783 -0.00035770256 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 12217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12217 -330.33869 -330.33869 -0.00048386487 -0.00074675421 -0.00034713783 -0.00035770256 -330.33869 0 12300 -330.33869 -330.33869 5.5866257e-05 3.8175579e-05 6.9957335e-05 5.9465857e-05 -330.33869 0 12400 -330.33869 -330.33869 2.409299e-08 2.0721409e-08 2.8752003e-08 2.2805558e-08 -330.33869 0 12455 -330.33869 -330.33869 -3.1019604e-08 -2.8155873e-08 -4.3287748e-08 -2.1615192e-08 -330.33869 0 Loop time of 0.212973 on 1 procs for 238 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 = -330.338693822 -330.338693822 -330.338693822 Force two-norm initial, final = 1.48686e-05 7.21164e-11 Force max component initial, final = 6.39642e-06 5.36076e-11 Final line search alpha, max atom move = 1 5.36076e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18476 | 0.18476 | 0.18476 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061405 | 0.0061405 | 0.0061405 | 0.0 | 2.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.13 Other | | 0.02175 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12455 -330.33869 -330.33869 -0.00078564955 -0.0011578901 -0.00041088144 -0.00078817711 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 12455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12455 -330.33869 -330.33869 -0.00078564955 -0.0011578901 -0.00041088144 -0.00078817711 -330.33869 0 12500 -330.33869 -330.33869 4.5054134e-05 0.00047431896 -0.00038276814 4.3611582e-05 -330.33869 0 12600 -330.33869 -330.33869 8.730234e-08 -1.220532e-06 5.6519767e-07 9.1724134e-07 -330.33869 0 12693 -330.33869 -330.33869 -4.4396508e-09 -2.8537115e-08 -8.3097192e-09 2.3527882e-08 -330.33869 0 Loop time of 0.235313 on 1 procs for 238 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 = -330.338693816 -330.338693816 -330.338693816 Force two-norm initial, final = 1.49918e-05 5.822e-11 Force max component initial, final = 6.45952e-06 3.53404e-11 Final line search alpha, max atom move = 1 3.53404e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20591 | 0.20591 | 0.20591 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064375 | 0.0064375 | 0.0064375 | 0.0 | 2.74 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.13 Other | | 0.02261 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -330.33869 -330.33869 -0.0010095188 -0.0015044224 -0.00051621055 -0.0010079234 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 12693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -330.33869 -330.33869 -0.0010095188 -0.0015044224 -0.00051621055 -0.0010079234 -330.33869 0 12700 -330.33869 -330.33869 0.00069916675 0.0031074393 -0.0015217114 0.00051177226 -330.33869 0 12735 -330.33869 -330.33869 -0.00053462909 -0.0030112371 -0.00073433481 0.0021416847 -330.33869 0 Loop time of 0.0701301 on 1 procs for 42 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33869383 -330.33869383 -330.33869383 Force two-norm initial, final = 1.50859e-05 4.68742e-06 Force max component initial, final = 6.49516e-06 3.72912e-06 Final line search alpha, max atom move = 1 3.72912e-06 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048679 | 0.048679 | 0.048679 | 0.0 | 69.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001265 | 0.001265 | 0.001265 | 0.0 | 1.80 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.10 Other | | 0.0201 | | | 28.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12735 -330.33869 -330.33869 -4.1991984e-06 -0.0022184233 -0.00046493948 0.0026707652 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 12735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12735 -330.33869 -330.33869 -4.1991984e-06 -0.0022184233 -0.00046493948 0.0026707652 -330.33869 0 12800 -330.33869 -330.33869 1.9759909e-06 -6.9638349e-06 7.7740756e-06 5.1177319e-06 -330.33869 0 12900 -330.33869 -330.33869 1.7374479e-08 1.3515415e-08 1.7355874e-08 2.1252147e-08 -330.33869 0 13000 -330.33869 -330.33869 -2.5158935e-09 6.4715741e-09 -4.4323532e-09 -9.5869014e-09 -330.33869 0 13041 -330.33869 -330.33869 7.5849771e-09 -1.4961674e-08 1.4494566e-08 2.322204e-08 -330.33869 0 Loop time of 0.569269 on 1 procs for 306 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33869382 -330.338693821 -330.338693821 Force two-norm initial, final = 8.54518e-06 3.97863e-11 Force max component initial, final = 3.30748e-06 2.87582e-11 Final line search alpha, max atom move = 1 2.87582e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04031 | 0.04031 | 0.04031 | 0.0 | 7.08 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.02774 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13041 -330.33869 -330.33869 0.00047881692 0.00070952267 0.00024733779 0.00047959032 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 13041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13041 -330.33869 -330.33869 0.00047881692 0.00070952267 0.00024733779 0.00047959032 -330.33869 0 13100 -330.33869 -330.33869 -1.0309176e-05 -0.00025365812 -0.00020474416 0.00042747476 -330.33869 0 13200 -330.33869 -330.33869 1.1045035e-06 9.7231232e-07 8.7895051e-07 1.4622478e-06 -330.33869 0 13242 -330.33869 -330.33869 8.329719e-09 4.1074433e-09 8.5780125e-09 1.2303701e-08 -330.33869 0 Loop time of 0.268987 on 1 procs for 201 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 = -330.338693816 -330.338693816 -330.338693816 Force two-norm initial, final = 7.53132e-06 2.25702e-11 Force max component initial, final = 3.24357e-06 1.52369e-11 Final line search alpha, max atom move = 1 1.52369e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23201 | 0.23201 | 0.23201 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054998 | 0.0054998 | 0.0054998 | 0.0 | 2.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.09 Other | | 0.0312 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13242 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13242 -330.33869 -330.33869 0.00042303205 0.00062243287 0.00022015968 0.00042650359 -330.33869 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 13242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13242 -330.33869 -330.33869 0.00042303205 0.00062243287 0.00022015968 0.00042650359 -330.33869 0 13300 -330.33869 -330.33869 -4.0813473e-07 3.2922679e-05 -1.9611636e-05 -1.4535448e-05 -330.33869 0 13400 -330.33869 -330.33869 1.8219984e-09 -7.4112854e-08 -1.0192812e-07 1.8150697e-07 -330.33869 0 13477 -330.33869 -330.33869 -1.1940497e-08 5.1082056e-08 -1.3641959e-08 -7.326159e-08 -330.33869 0 Loop time of 0.216523 on 1 procs for 235 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338693817 -330.338693817 -330.338693817 Force two-norm initial, final = 7.50718e-06 1.12237e-10 Force max component initial, final = 3.23447e-06 9.07273e-11 Final line search alpha, max atom move = 1 9.07273e-11 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18764 | 0.18764 | 0.18764 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063231 | 0.0063231 | 0.0063231 | 0.0 | 2.92 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.13 Other | | 0.02224 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************